Variational transition-state theory

International Nuclear Information System (INIS)

Truhlar, D.G.; Garrett, B.C.

1980-01-01

A general introduction to and some results from studies of a procedure called variational transition-state theory are presented. A fundamental assumption of this theory is that the net rate of forward reaction at equilibrium equals the equilibrium flux in the product direction through the transition state where the transition state is a surface in phase space dividing reactants from products. Classical generalized-transition-state-theory calculations for nine collinear systems are compared to classical trajectory calculations. This new technique should provide useful insight into the successes and failures of the conventional theory and useful quantitative estimates of possible errors on the predictions of conventional transition-state theory. This should also contribute to a more accurate theory now available for the practical calculations of chemical reaction rates and thermochemical and structural interpretations of rate processes

Ab initio surface core-level shifts and surface segregation energies

DEFF Research Database (Denmark)

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

1993-01-01

We have calculated the surface core-level energy shifts of the 4d and 5d transition metals by means of local-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method. Final-state effects are included by treating the core-ionized atom as an impurity located in...

Wettability transition of laser textured brass surfaces inside different mediums

Science.gov (United States)

Yan, Huangping; Abdul Rashid, Mohamed Raiz B.; Khew, Si Ying; Li, Fengping; Hong, Minghui

2018-01-01

Hydrophobic surface on brass has attracted intensive attention owing to its importance in scientific research and practical applications. Laser texturing provides a simple and promising method to achieve it. Reducing wettability transition time from hydrophilicity to hydrophobicity or superhydrophobicity remains a challenge. Herein, wettability transition of brass surfaces with hybrid micro/nano-structures fabricated by laser texturing was investigated by immersing the samples inside different mediums. Scanning electron microscopy, energy-dispersive X-ray analysis, X-ray photoelectron spectroscopy and surface contact angle measurement were employed to characterize surface morphology, chemical composition and wettability of the fabricated surfaces of brass samples. Wettability transition time from hydrophilicity to hydrophobicity was shortened by immersion into isopropyl alcohol for a period of 3 h as a result of the absorption and accumulation of organic substances on the textured brass surface. When the textured brass sample was immersed into sodium bicarbonate solution, flower-like structures on the sample surface played a key role in slowing down wettability transition. Moreover, it had the smallest steady state contact angle as compared to the others. This study provides a facile method to construct textured surfaces with tunable wetting behaviors and effectively extend the industrial applications of brass.

Transition without Conflict? Renewable Energy Initiatives in the Dutch Energy Transition

Directory of Open Access Journals (Sweden)

Antonia Proka

2018-05-01

Full Text Available In the context of the slowly progressing energy transition, a number of renewable energy initiatives have been emerging in the Netherlands. These initiatives represent alternatives to the dominant functioning of the energy system, and as such, may come into conflict with it. Transitions involve system destabilisation and conflict between the incumbent regime and the initiatives originating in niches. In order to assess the transformative potential of such initiatives, this paper addresses the question: what kind of conflicts and tensions arise from renewable energy initiatives, and what strategies do they develop to overcome or avoid them? Combined with a business model perspective, transition thinking enabled a better understanding of how the initiatives organise themselves, and where the points of friction with their institutional context emerge. We suggest that the instances of conflict may function as an indication for the state of the energy transition and the transformative potential impact of such initiatives. The instances discussed in this contribution relate to existing support schemes, technology choices, and the overall organisational networks of the emerging sector.

Surface energy exchanges along a tundra-forest transition and feedbacks to climate

Science.gov (United States)

Beringer, J.; Chapin, F. S.; Thompson, Catharine Copass; McGuire, A.D.

2005-01-01

Surface energy exchanges were measured in a sequence of five sites representing the major vegetation types in the transition from arctic tundra to forest. This is the major transition in vegetation structure in northern high latitudes. We examined the influence of vegetation structure on the rates of sensible heating and evapotranspiration to assess the potential feedbacks to climate if high-latitude warming were to change the distribution of these vegetation types. Measurements were made at Council on the Seward Peninsula, Alaska, at representative tundra, low shrub, tall shrub, woodland (treeline), and boreal forest sites. Structural differences across the transition from tundra to forest included an increase in the leaf area index (LAI) from 0.52 to 2.76, an increase in canopy height from 0.1 to 6.1 m, and a general increase in canopy complexity. These changes in vegetation structure resulted in a decrease in albedo from 0.19 to 0.10 as well as changes to the partitioning of energy at the surface. Bulk surface resistance to water vapor flux remained virtually constant across sites, apparently because the combined soil and moss evaporation decreased while transpiration increased along the transect from tundra to forest. In general, sites became relatively warmer and drier along the transect with the convective fluxes being increasingly dominated by sensible heating, as evident by an increasing Bowen ratio from 0.94 to 1.22. The difference in growing season average daily sensible heating between tundra and forest was 21 W m-2. Fluxes changed non-linearly along the transition, with both shrubs and trees substantially enhancing heat transfer to the atmosphere. These changes in vegetation structure that increase sensible heating could feed back to enhance warming at local to regional scales. The magnitude of these vegetation effects on potential high-latitude warming is two to three times greater than suggested by previous modeling studies. ?? 2005 Elsevier B.V. All

Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces

DEFF Research Database (Denmark)

Abild-Pedersen, Frank; Greeley, Jeffrey Philip; Studt, Felix

2007-01-01

Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately with the adsorp...

Free energy surfaces in the superconducting mixed state

Science.gov (United States)

Finnemore, D. K.; Fang, M. M.; Bansal, N. P.; Farrell, D. E.

1989-01-01

The free energy surface for Tl2Ba2Ca2Cu3O1O has been measured as a function of temperature and magnetic field to determine the fundamental thermodynamic properties of the mixed state. The change in free energy, G(H)-G(O), is found to be linear in temperature over a wide range indicating that the specific heat is independent of field.

Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Cr, Mn, Fe, Co and Ni

Energy Technology Data Exchange (ETDEWEB)

Biesinger, Mark C., E-mail: biesingr@uwo.ca [Surface Science Western, University of Western Ontario, University of Western Ontario Research Park, Room LL31, 999 Collip Circle, London, Ontario, N6G 0J3 (Canada); ACeSSS (Applied Centre for Structural and Synchrotron Studies), University of South Australia, Mawson Lakes, SA 5095 (Australia); Payne, Brad P. [Department of Chemistry, University of Western Ontario, London, Ontario, N6A 5B7 (Canada); Grosvenor, Andrew P. [Department of Chemistry, University of Saskatchewan, Saskatoon, Saskatchewan, S7N 5C9 (Canada); Lau, Leo W.M. [Surface Science Western, University of Western Ontario, University of Western Ontario Research Park, Room LL31, 999 Collip Circle, London, Ontario, N6G 0J3 (Canada); Department of Chemistry, University of Western Ontario, London, Ontario, N6A 5B7 (Canada); Gerson, Andrea R.; Smart, Roger St.C. [ACeSSS (Applied Centre for Structural and Synchrotron Studies), University of South Australia, Mawson Lakes, SA 5095 (Australia)

2011-01-15

Chemical state X-ray photoelectron spectroscopic analysis of first row transition metals and their oxides and hydroxides is challenging due to the complexity of their 2p spectra resulting from peak asymmetries, complex multiplet splitting, shake-up and plasmon loss structure, and uncertain, overlapping binding energies. Our previous paper [M.C. Biesinger et al., Appl. Surf. Sci. 257 (2010) 887-898.] in which we examined Sc, Ti, V, Cu and Zn species, has shown that all the values of the spectral fitting parameters for each specific species, i.e. binding energy (eV), full wide at half maximum (FWHM) value (eV) for each pass energy, spin-orbit splitting values and asymmetric peak shape fitting parameters, are not all normally provided in the literature and data bases, and are necessary for reproducible, quantitative chemical state analysis. A more consistent, practical and effective approach to curve fitting was developed based on a combination of (1) standard spectra from quality reference samples, (2) a survey of appropriate literature databases and/or a compilation of literature references and (3) specific literature references where fitting procedures are available. This paper extends this approach to the chemical states of Cr, Mn, Fe, Co and Ni metals, and various oxides and hydroxides where intense, complex multiplet splitting in many of the chemical states of these elements poses unique difficulties for chemical state analysis. The curve fitting procedures proposed use the same criteria as proposed previously but with the additional complexity of fitting of multiplet split spectra which has been done based on spectra of numerous reference materials and theoretical XPS modeling of these transition metal species. Binding energies, FWHM values, asymmetric peak shape fitting parameters, multiplet peak separation and peak area percentages are presented. The procedures developed can be utilized to remove uncertainties in the analysis of surface states in nano

Deceleration-driven wetting transition of "gently" deposited drops on textured hydrophobic surfaces

Science.gov (United States)

Varanasi, Kripa; Kwon, Hyukmin; Paxson, Adam; Patankar, Neelesh

2010-11-01

Many applications of rough superhydrophobic surfaces rely on the presence of droplets in a Cassie state on the substrates. A well established understanding is that if sessile droplets are smaller than a critical size, then the large Laplace pressure induces wetting transition from a Cassie to a Wenzel state, i.e., the liquid impales the roughness grooves. Thus, larger droplets are expected to remain in the Cassie state. In this work we report a surprising wetting transition where even a "gentle" deposition of droplets on rough substrates lead to the transition of larger droplets to the Wenzel state. A hitherto unknown mechanism based on rapid deceleration is identified. It is found that modest amount of energy, during the deposition process, is channeled through rapid deceleration into high water hammer pressure which induces wetting transition. A new "phase" diagram is reported which shows that both large and small droplets can transition to Wenzel states due to the deceleration and Laplace mechanisms, respectively. This novel insight reveals for the first time that the attainment of a Cassie state is more restrictive than previous criteria based on the Laplace pressure transition mechanism.

Water and Ethanol Droplet Wetting Transition during Evaporation on Omniphobic Surfaces

Science.gov (United States)

Chen, Xuemei; Weibel, Justin A.; Garimella, Suresh V.

2015-01-01

Omniphobic surfaces with reentrant microstructures have been investigated for a range of applications, but the evaporation of high- and low-surface-tension liquid droplets placed on such surfaces has not been rigorously studied. In this work, we develop a technique to fabricate omniphobic surfaces on copper substrates to allow for a systematic examination of the effects of surface topography on the evaporation dynamics of water and ethanol droplets. Compared to a water droplet, the ethanol droplet not only evaporates faster, but also inhibits Cassie-to-Wenzel wetting transitions on surfaces with certain geometries. We use an interfacial energy-based description of the system, including the transition energy barrier and triple line energy, to explain the underlying transition mechanism and behaviour observed. Suppression of the wetting transition during evaporation of droplets provides an important metric for evaluating the robustness of omniphobic surfaces requiring such functionality. PMID:26603940

Surface free energy of alkali and transition metal nanoparticles

International Nuclear Information System (INIS)

Aqra, Fathi; Ayyad, Ahmed

2014-01-01

Graphical abstract: Size dependent surface free energy of spherical, cubic and disk Au nanoparticles. - Highlights: • A model to account for the surface free energy of metallic nanoparticles is described. • The model requires only the cohesive energy of the nanoparticle. • The surface free energy of a number of metallic nanoparticles has been calculated, and the obtained values agree well with existing data. • Surface energy falls down very fast when the number of atoms is less than hundred. • The model is applicable to any metallic nanoparticle. - Abstract: This paper addresses an interesting issue on the surface free energy of metallic nanoparticles as compared to the bulk material. Starting from a previously reported equation, a theoretical model, that involves a specific term for calculating the cohesive energy of nanoparticle, is established in a view to describe the behavior of surface free energy of metallic nanoparticles (using different shapes of particle: sphere, cube and disc). The results indicate that the behavior of surface energy is very appropriate for spherical nanoparticle, and thus, it is the most realistic shape of a nanoparticle. The surface energy of copper, silver, gold, platinum, tungsten, molybdenum, tantalum, paladium and alkali metallic nanoparticles is only prominent in the nanoscale size, and it decreases with the decrease of nanoparticle size. Thus, the surface free energy plays a more important role in determining the properties of nanoparticles than in bulk materials. It differs from shape to another, and falls down as the number of atoms (nanoparticle size) decreases. In the case of spherical nanoparticles, the onset of the sharp decrease in surface energy is observed at about 110 atom. A decrease of 16% and 45% in surface energy is found by moving from bulk to 110 atom and from bulk to 5 atom, respectively. The predictions are consistent with the reported data

Electric controlling of surface metal-insulator transition in the doped BaTiO3 film

Directory of Open Access Journals (Sweden)

Wei Xun

2017-07-01

Full Text Available Based on first-principles calculations, the BaTiO3(BTO film with local La-doping is studied. For a selected concentration and position of doping, the surface metal-insulator transition occurs under the applied electric field, and the domain appears near the surface for both bipolar states. Furthermore, for the insulated surface state, i.e., the downward polarization state in the doped film, the gradient bandgap structure is achieved, which favors the absorption of solar energy. Our investigation can provide an alternative avenue in modification of surface property and surface screening effect in polar materials.

Direct NO decomposition over stepped transition-metal surfaces

DEFF Research Database (Denmark)

Falsig, Hanne; Bligaard, Thomas; Christensen, Claus H.

2007-01-01

We establish the full potential energy diagram for the direct NO decomposition reaction over stepped transition-metal surfaces by combining a database of adsorption energies on stepped metal surfaces with known Bronsted-Evans-Polanyi (BEP) relations for the activation barriers of dissociation...

Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states.

Science.gov (United States)

Vlasov, Sergei; Bessarab, Pavel F; Uzdin, Valery M; Jónsson, Hannes

2016-12-22

Transitions between states of a magnetic system can occur by jumps over an energy barrier or by quantum mechanical tunneling through the energy barrier. The rate of such transitions is an important consideration when the stability of magnetic states is assessed for example for nanoscale candidates for data storage devices. The shift in transition mechanism from jumps to tunneling as the temperature is lowered is analyzed and a general expression derived for the crossover temperature. The jump rate is evaluated using a harmonic approximation to transition state theory. First, the minimum energy path for the transition is found with the geodesic nudged elastic band method. The activation energy for the jumps is obtained from the maximum along the path, a saddle point on the energy surface, and the eigenvalues of the Hessian matrix at that point as well as at the initial state minimum used to estimate the entropic pre-exponential factor. The crossover temperature for quantum mechanical tunneling is evaluated from the second derivatives of the energy with respect to orientation of the spin vector at the saddle point. The resulting expression is applied to test problems where analytical results have previously been derived, namely uniaxial and biaxial spin systems with two-fold anisotropy. The effect of adding four-fold anisotropy on the crossover temperature is demonstrated. Calculations of the jump rate and crossover temperature for tunneling are also made for a molecular magnet containing an Mn 4 group. The results are in excellent agreement with previously reported experimental measurements on this system.

Theory of quasiparticle surface states in semiconductor surfaces

International Nuclear Information System (INIS)

Hybertsen, M.S.; Louie, S.G.

1988-01-01

A first-principles theory of the quasiparticle surface-state energies on semiconductor surfaces is developed. The surface properties are calculated using a repeated-slab geometry. Many-body effects due to the electron-electron interaction are represented by the electron self-energy operator including the full surface Green's function and local fields and dynamical screening effects in the Coulomb interaction. Calculated surface-state energies for the prototypical Si(111):As and Ge(111):As surfaces are presented. The calculated energies and dispersions for the occupied surface states (resonances) are in excellent agreement with recent angle-resolved photoemission data. Predictions are made for the position of empty surface states on both surfaces which may be experimentally accessible. The resulting surface state gap at Gamma-bar for Si(111):As agrees with recent scanning-tunneling-spectroscopy measurements. Comparison of the present results to eigenvalues from the local-density-functional calculation reveals substantial corrections for the gaps between empty and occupied surface states. This correction is found to depend on the character of the surface states involved

Energy transition within an alter-globalization perspective

International Nuclear Information System (INIS)

Combes, Maxime; Azam, Genevieve; Balvet, Jacqueline; Planche, Jeanne; Sabatier, Gilles

2013-05-01

This publication proposes a discussion of the present and general energy transition according to seven principles: 1) to stop the current energy transition is an imperious necessity; 2) energy sobriety to meet climatic requirements; 3) to avoid the technical-scientific trap in order to re-politicise energy transition; 4) to disconnect finance and energy in order to take back the control of it; 5) to de-merchandise energy to build up equality; 6) to build up the resilience of territories and of people; 7) energy as a common good, beyond State and market

Global potential energy surface of ground state singlet spin O4

Science.gov (United States)

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

2018-02-01

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

BEP-relations for N2 dissociation over stepped transition metal and alloy surfaces

DEFF Research Database (Denmark)

Fronczek-Munter, Ture Rønved; Bligaard, Thomas; Christensen, Claus H.

2008-01-01

, a perfectly linear Bronsted-Evans-Polanyi (BEP) relation between the transition-state potential energy and the dissociative chemisorption energy is obtained. The perfect BEP relation, which extends over 12 eV in chemisorption energy, suggests that the manifestation of BEP relations for surface reactions...... is a general electronic structure effect, and that geometric effects are responsible for the scatter which is normally observed around the BEP line. The BEP relation is also shown to be valid for both surface and bulk alloys. The scatter is, however, larger than for the pure elements. This can be understood...

A transitioning Arctic surface energy budget: the impacts of solar zenith angle, surface albedo and cloud radiative forcing

Energy Technology Data Exchange (ETDEWEB)

Sedlar, Joseph; Tjernstroem, Michael; Leck, Caroline [Stockholm University, Department of Meteorology, Stockholm (Sweden); Mauritsen, Thorsten [Max-Planck-Institute for Meteorology, Hamburg (Germany); Shupe, Matthew D.; Persson, P.O.G. [University of Colorado, NOAA-ESRL-PSD, Boulder, CO (United States); Brooks, Ian M.; Birch, Cathryn E. [University of Leeds, School of Earth and Environment, Leeds (United Kingdom); Sirevaag, Anders [University of Bergen, Bjerknes Center for Climate Research, Bergen (Norway); Nicolaus, Marcel [Norwegian Polar Institute, Tromsoe (Norway); Alfred Wegener Institute for Polar and Marine Research, Bremerhaven (Germany)

2011-10-15

Snow surface and sea-ice energy budgets were measured near 87.5 N during the Arctic Summer Cloud Ocean Study (ASCOS), from August to early September 2008. Surface temperature indicated four distinct temperature regimes, characterized by varying cloud, thermodynamic and solar properties. An initial warm, melt-season regime was interrupted by a 3-day cold regime where temperatures dropped from near zero to -7 C. Subsequently mean energy budget residuals remained small and near zero for 1 week until once again temperatures dropped rapidly and the energy budget residuals became negative. Energy budget transitions were dominated by the net radiative fluxes, largely controlled by the cloudiness. Variable heat, moisture and cloud distributions were associated with changing air-masses. Surface cloud radiative forcing, the net radiative effect of clouds on the surface relative to clear skies, is estimated. Shortwave cloud forcing ranged between -50 W m{sup -2} and zero and varied significantly with surface albedo, solar zenith angle and cloud liquid water. Longwave cloud forcing was larger and generally ranged between 65 and 85 W m{sup -2}, except when the cloud fraction was tenuous or contained little liquid water; thus the net effect of the clouds was to warm the surface. Both cold periods occurred under tenuous, or altogether absent, low-level clouds containing little liquid water, effectively reducing the cloud greenhouse effect. Freeze-up progression was enhanced by a combination of increasing solar zenith angles and surface albedo, while inhibited by a large, positive surface cloud forcing until a new air-mass with considerably less cloudiness advected over the experiment area. (orig.)

Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Sc, Ti, V, Cu and Zn

International Nuclear Information System (INIS)

Biesinger, Mark C.; Lau, Leo W.M.; Gerson, Andrea R.; Smart, Roger St.C.

2010-01-01

Chemical state X-ray photoelectron spectroscopic analysis of first row transition metals and their oxides and hydroxides is challenging due to the complexity of the 2p spectra resulting from peak asymmetries, complex multiplet splitting, shake-up and plasmon loss structure, and uncertain, overlapping binding energies. A review of current literature shows that all values necessary for reproducible, quantitative chemical state analysis are usually not provided. This paper reports a more consistent, practical and effective approach to curve-fitting the various chemical states in a variety of Sc, Ti, V, Cu and Zn metals, oxides and hydroxides. The curve-fitting procedures proposed are based on a combination of (1) standard spectra from quality reference samples, (2) a survey of appropriate literature databases and/or a compilation of the literature references, and (3) specific literature references where fitting procedures are available. Binding energies, full-width at half maximum (FWHM) values, spin-orbit splitting values, asymmetric peak-shape fitting parameters, and, for Cu and Zn, Auger parameters values are presented. The quantification procedure for Cu species details the use of the shake-up satellites for Cu(II)-containing compounds and the exact binding energies of the Cu(0) and Cu(I) peaks. The use of the modified Auger parameter for Cu and Zn species allows for corroborating evidence when there is uncertainty in the binding energy assignment. These procedures can remove uncertainties in analysis of surface states in nano-particles, corrosion, catalysis and surface-engineered materials.

Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Sc, Ti, V, Cu and Zn

Energy Technology Data Exchange (ETDEWEB)

Biesinger, Mark C., E-mail: biesingr@uwo.ca [Surface Science Western, University of Western Ontario, University of Western Ontario Research Park, Room LL31, 999 Collip Circle, London, Ontario, N6G 0J3 (Canada); ACeSSS (Applied Centre for Structural and Synchrotron Studies), University of South Australia, Mawson Lakes, SA 5095 (Australia); Lau, Leo W.M. [Surface Science Western, University of Western Ontario, University of Western Ontario Research Park, Room LL31, 999 Collip Circle, London, Ontario, N6G 0J3 (Canada); Department of Chemistry, University of Western Ontario, London, Ontario, N6A 5B7 (Canada); Gerson, Andrea R.; Smart, Roger St.C. [ACeSSS (Applied Centre for Structural and Synchrotron Studies), University of South Australia, Mawson Lakes, SA 5095 (Australia)

2010-11-15

Chemical state X-ray photoelectron spectroscopic analysis of first row transition metals and their oxides and hydroxides is challenging due to the complexity of the 2p spectra resulting from peak asymmetries, complex multiplet splitting, shake-up and plasmon loss structure, and uncertain, overlapping binding energies. A review of current literature shows that all values necessary for reproducible, quantitative chemical state analysis are usually not provided. This paper reports a more consistent, practical and effective approach to curve-fitting the various chemical states in a variety of Sc, Ti, V, Cu and Zn metals, oxides and hydroxides. The curve-fitting procedures proposed are based on a combination of (1) standard spectra from quality reference samples, (2) a survey of appropriate literature databases and/or a compilation of the literature references, and (3) specific literature references where fitting procedures are available. Binding energies, full-width at half maximum (FWHM) values, spin-orbit splitting values, asymmetric peak-shape fitting parameters, and, for Cu and Zn, Auger parameters values are presented. The quantification procedure for Cu species details the use of the shake-up satellites for Cu(II)-containing compounds and the exact binding energies of the Cu(0) and Cu(I) peaks. The use of the modified Auger parameter for Cu and Zn species allows for corroborating evidence when there is uncertainty in the binding energy assignment. These procedures can remove uncertainties in analysis of surface states in nano-particles, corrosion, catalysis and surface-engineered materials.

Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Shamim, Md; Harbola, Manoj K, E-mail: sami@iitk.ac.i, E-mail: mkh@iitk.ac.i [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India)

2010-11-14

Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

International Nuclear Information System (INIS)

Shamim, Md; Harbola, Manoj K

2010-01-01

Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

Selective enhancement of surface-state emission and simultaneous quenching of interband transition in white-luminophor CdS nanocrystals using localized plasmon coupling

Energy Technology Data Exchange (ETDEWEB)

Ozel, Tuncay; Soganci, Ibrahim Murat; Nizamoglu, Sedat; Huyal, Ilkem Ozge; Mutlugun, Evren; Demir, Hilmi Volkan [Department of Physics, Department of Electrical and Electronics Engineering, Nanotechnology Research Center and Institute of Materials Science and Nanotechnology, Bilkent University, Ankara 06800 (Turkey); Sapra, Sameer; Gaponik, Nikolai; Eychmueller, Alexander [Physical Chemistry/Electrochemistry Group, Technische Universitaet Dresden, Bergstr. 66b, Dresden 01062 (Germany)], E-mail: volkan@bilkent.edu.tr

2008-08-15

We propose and demonstrate the controlled modification and selective enhancement of surface-state emission in white-luminophor CdS nanocrystals (NCs) by plasmon-coupling them with proximal metal nanostructures. By carefully designing nano-Ag films to match their localized plasmon resonance spectrally with the surface-state emission peak of CdS NCs, we experimentally show that the surface-state emission is substantially enhanced in the visible wavelength, while the interband (band-edge) transition at the shorter wavelength far away from the plasmon resonance is simultaneously significantly suppressed. With such plasmon tuning and consequent strong plasmon coupling specifically for the surface-state transitions, the surface-state emission is made stronger than the band-edge emission. This corresponds to an enhancement factor of 12.7-fold in the ratio of the surface-state peak emission to the band-edge peak emission of the plasmon-coupled film sample compared with that in solution. Such a plasmonic engineering of surface-state emission in trap-rich CdS white nanoluminophors holds great promise for future solid-state lighting.

Selective enhancement of surface-state emission and simultaneous quenching of interband transition in white-luminophor CdS nanocrystals using localized plasmon coupling

International Nuclear Information System (INIS)

Ozel, Tuncay; Soganci, Ibrahim Murat; Nizamoglu, Sedat; Huyal, Ilkem Ozge; Mutlugun, Evren; Demir, Hilmi Volkan; Sapra, Sameer; Gaponik, Nikolai; Eychmueller, Alexander

2008-01-01

We propose and demonstrate the controlled modification and selective enhancement of surface-state emission in white-luminophor CdS nanocrystals (NCs) by plasmon-coupling them with proximal metal nanostructures. By carefully designing nano-Ag films to match their localized plasmon resonance spectrally with the surface-state emission peak of CdS NCs, we experimentally show that the surface-state emission is substantially enhanced in the visible wavelength, while the interband (band-edge) transition at the shorter wavelength far away from the plasmon resonance is simultaneously significantly suppressed. With such plasmon tuning and consequent strong plasmon coupling specifically for the surface-state transitions, the surface-state emission is made stronger than the band-edge emission. This corresponds to an enhancement factor of 12.7-fold in the ratio of the surface-state peak emission to the band-edge peak emission of the plasmon-coupled film sample compared with that in solution. Such a plasmonic engineering of surface-state emission in trap-rich CdS white nanoluminophors holds great promise for future solid-state lighting

The coming sustainable energy transition: History, strategies, and outlook

International Nuclear Information System (INIS)

Solomon, Barry D.; Krishna, Karthik

2011-01-01

Facing global climate change and scarce petroleum supplies, the world must switch to sustainable energy systems. While historical transitions between major energy sources have occurred, most of these shifts lasted over a century or longer and were stimulated by resource scarcity, high labor costs, and technological innovations. The energy transition of the 21st century will need to be more rapid. Unfortunately, little is known about how to accelerate energy transitions. This article reviews past transitions and factors behind them, along with their time frames. Three modern case studies are discussed: Brazil, which shifted from an oil-based transportation system to one based on sugarcane-ethanol (success); France, which shifted from oil-fired electric power to nuclear power (success); and the United States, which attempted to shift from foreign oil to a mix of domestic energy resources (failure). Lessons from these attempts to govern energy transitions are discussed. Several policy instruments to accelerate a transition are identified, though even under ideal circumstances a global energy supply transition will be very slow. Given the need to simultaneously implement programs in countries with different political economies, a greater focus on energy efficiency, promotion of Smart Grids, and possibly a new treaty should yield more timely results. - Highlights: → We review the historical evidence on major energy transitions worldwide. → Case studies are presented of successful energy transitions in Brazil and France. → The United States provides an example of an unsuccessful energy transition. → We argue that a transition focused on energy efficiency can occur much more rapidly.

3D Printed Potential and Free Energy Surfaces for Teaching Fundamental Concepts in Physical Chemistry

Science.gov (United States)

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…

Transitions between compound states of spherical nuclei

International Nuclear Information System (INIS)

Kadmenskii, S.G.; Markushev, V.P.; Furman, V.I.

1980-01-01

Wigner's statistical matrices are used to study the average reduced g widths and their dispersion for g transitions from a compound state c to another state f, with a lower excitation energy but of arbitrary complexity, for spherical nuclei. It is found that the Porter--Thomas distribution holds for the g widths for all cases of practical interest. In g transitions between compound states c and c' with E/sub g/< or =2 MeV, the most important transitions are M1 transitions involving the major many-quasiparticle components of state c and E1 transitions involving the minor components of state c. It is shown that the strength functions predicted by the various theories for M1 and E1 transitions between compound states with E/sub g/< or =2 MeV are similar. Preference is assigned to the M1-transition version because of experimental results on (n,ga) reactions with thermal and resonance neutrons

Inorganic Surface Coating with Fast Wetting-Dewetting Transitions for Liquid Manipulations.

Science.gov (United States)

Yang, Yajie; Zhang, Liaoliao; Wang, Jue; Wang, Xinwei; Duan, Libing; Wang, Nan; Xiao, Fajun; Xie, Yanbo; Zhao, Jianlin

2018-06-06

Liquid manipulation is a fundamental issue for microfluidics and miniaturized sensors. Fast wetting-state transitions by optical methods have proven being efficient for liquid manipulations by organic surface coatings, however rarely been achieved by using inorganic coatings. Here, we report a fast optical-induced wetting-state transition surface achieved by inorganic coating, enabling tens of second transitions for a wetting-dewetting cycle, shortened from an hour, as typically reported. Here, we demonstrate a gravity-driven microfluidic reactor and switch it to a mixer after a second-step exposure in a minimum of within 80 s of UV exposure. The fast wetting-dewetting transition surfaces enable the fast switchable or erasable smart surfaces for water collection, miniature chemical reaction, or sensing systems by using inorganic surface coatings.

Energy balance in processes of transition radiation

International Nuclear Information System (INIS)

Vladimirov, S.V.; Tsytovich, V.N.

1985-01-01

The authors consider the transition radiation arising when a charged particle crosses an interface between two nonabsorbing media. It is shown that energy balance is observed under these circumstances. The fulfillment of energy balance in transition radiation for nonabsorbing media is rigorously demonstrated. This allows one to find the energy of the transition radiation from the change in the energy of the intrinsic field of the charge and the work of forces for volume waves, which in a number of cases of complicated configurations may prove to be considerably simpler than a direct calculation of the radiation power. For surface waves, a calculation of the work of forces enables one to determine the radiation power directly

Variational predictions of transition energies and electron affinities: He and Li ground states and Li, Be, and Mg core-excited states

International Nuclear Information System (INIS)

Fischer, C.F.

1990-01-01

Variational procedures for predicting energy differences of many-electron systems are investigated. Several different calculations for few-electron systems are considered that illustrate the problems encountered when a many-electron system is modeled as a core plus outer electrons. It is shown that sequences of increasingly more accurate calculations for outer correlation may converge yielding wrong transition energies. At the same time, accurate core-polarization calculations overestimate the binding energy, requiring a core-valence correction. For the high-spin, core-excited states of Li, it was found that outer correlation only predicted electron affinities as accurately as full-correlation studies. This observation suggested a prediction of the core-excited 4 P endash 4 S transition in Be - , based on observed 3 P 0 endash 3 P transition energies of the neutral species, predicted electron affinities including only outer correlation, and a core-valence correction, that is shown to be in good agreement with experiment. A similar calculation for Mg - predicts a wavelength of 2895.1 A for this transition

Excited state conformational dynamics in carotenoids: dark intermediates and excitation energy transfer.

Science.gov (United States)

Beck, Warren F; Bishop, Michael M; Roscioli, Jerome D; Ghosh, Soumen; Frank, Harry A

2015-04-15

A consideration of the excited state potential energy surfaces of carotenoids develops a new hypothesis for the nature of the conformational motions that follow optical preparation of the S2 (1(1)Bu(+)) state. After an initial displacement from the Franck-Condon geometry along bond length alternation coordinates, it is suggested that carotenoids pass over a transition-state barrier leading to twisted conformations. This hypothesis leads to assignments for several dark intermediate states encountered in femtosecond spectroscopic studies. The Sx state is assigned to the structure reached upon the onset of torsional motions near the transition state barrier that divides planar and twisted structures on the S2 state potential energy surface. The X state, detected recently in two-dimensional electronic spectra, corresponds to a twisted structure well past the barrier and approaching the S2 state torsional minimum. Lastly, the S(∗) state is assigned to a low lying S1 state structure with intramolecular charge transfer character (ICT) and a pyramidal conformation. It follows that the bent and twisted structures of carotenoids that are found in photosynthetic light-harvesting proteins yield excited-state structures that favor the development of an ICT character and optimized energy transfer yields to (bacterio)chlorophyll acceptors. Copyright © 2015 Elsevier Inc. All rights reserved.

Relaxation of excited surface states of thin Ge-implanted silica films probed by OSEE spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Zatsepin, A.F., E-mail: a.f.zatsepin@urfu.ru [Ural Federal University, Mira Street 19, 620002 Ekaterinburg (Russian Federation); Buntov, E.A.; Mikhailovich, A.P.; Slesarev, A.I. [Ural Federal University, Mira Street 19, 620002 Ekaterinburg (Russian Federation); Schmidt, B. [Research Center Dresden-Rossendorf, Institute of Ion Beam Physics and Materials Research, P.O. Box 510119, D-01314 Dresden (Germany); Czarnowski, A. von; Fitting, Hans-Joachim [Institute of Physics, University of Rostock, Universitätsplatz 3, D-18051 Rostock (Germany)

2016-01-15

As an example of thin silica films, 30 nm SiO{sub 2}–Si heterostructures implanted with Ge{sup +} ions (10{sup 16} cm{sup −2} fluence) and rapid thermally annealed (RTA) at 950 °C are studied by means of optically stimulated electron emission (OSEE) in the spectral region of optical transparency for bulk silica. Quartz glass samples were used as references. Experimental data revealed a strong dependence between electron emission spectral features and RTA annealing time. The spectral contributions of both surface band tail states and interband transitions were clearly distinguished. The application of emission Urbach rule as well as Kane and Pässler equations allowed to analyze the OSEE spectra at different optical excitation energy ranges and to retrieve the important microstructural and energy parameters. The observed correlations between parameter values of Urbach- and Kane-related models suggest the implantation-induced conversion of both the vibrational subsystem and energy band of surface and interface electronic states. - Highlights: • Peculiarities of electron emission from excited surface states of SiO{sub 2}:Ge structures are studied. • Spectral contributions of surface band tails and interband transitions are distinguished. • Urbach and Kane models allow to examine photo-thermal emission mechanism. • Surface energy gap and structural disorder parameters are determined.

Communication: Photodissociation of CH3CHO at 308 nm: Observation of H-roaming, CH3-roaming, and transition state pathways together along the ground state surface

Science.gov (United States)

Li, Hou-Kuan; Tsai, Po-Yu; Hung, Kai-Chan; Kasai, Toshio; Lin, King-Chuen

2015-01-01

Following photodissociation of acetaldehyde (CH3CHO) at 308 nm, the CO(v = 1-4) fragment is acquired using time-resolved Fourier-transform infrared emission spectroscopy. The CO(v = 1) rotational distribution shows a bimodal feature; the low- and high-J components result from H-roaming around CH3CO core and CH3-roaming around CHO radical, respectively, in consistency with a recent assignment by Kable and co-workers (Lee et al., Chem. Sci. 5, 4633 (2014)). The H-roaming pathway disappears at the CO(v ≥ 2) states, because of insufficient available energy following bond-breaking of H + CH3CO. By analyzing the CH4 emission spectrum, we obtained a bimodal vibrational distribution; the low-energy component is ascribed to the transition state (TS) pathway, consistent with prediction by quasiclassical trajectory calculations, while the high-energy component results from H- and CH3-roamings. A branching fraction of H-roaming/CH3-roaming/TS contribution is evaluated to be (8% ± 3%)/(68% ± 10%)/(25% ± 5%), in which the TS pathway was observed for the first time. The three pathways proceed concomitantly along the electronic ground state surface.

Energy transition

International Nuclear Information System (INIS)

Anon.

2013-01-01

The yearly environmental conference will hold on September 2013 to evaluate the negotiations led at the national and local levels for december 2012. The government will have then to decide of an energy programming bill which will be submitted to the Parliament at the beginning of the year 2014. 30 main propositions have emerged of the decentralised debates. One of them is the ecological taxation which raise the question of the gas oil and petrol taxation. The current environmental taxes are for almost three quarters of them taxes on energy consumptions and mainly on fossil energies. The Economic, Social and Environmental Council, gives his opinion on the way to find resources to ensure the ecological and energy transition while reducing the public deficit of the State. (O.M.)

Energy levels and transition probabilities for Fe XXV ions

Energy Technology Data Exchange (ETDEWEB)

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

2000-05-14

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

State diagrams of tokamaks and state transitions

International Nuclear Information System (INIS)

Minardi, E.

1992-01-01

In a simple one-fluid cylindrical model of transport and of dissipative effects, the family of the magnetic states of the Tokamak which correspond to a vanishing entropy production in the confinement region is characterized by a define relation or ''state equation'' involving the relevant parameters of the discharge. An investigation is made as to how the entropy production changes when the current density profile is rearranged by a perturbation which conserves the poloidal magnetic flux. It is shown that for a sufficiently short time interval, that is to say t 2 E τ s where τ E is the energy confinement time and τ s is the resistive time, neighbouring bifurcating equilibria exist which can be reached with a flux-conserving transition and with increase of the magnetic entropy. The family of these new states can also be characterized by a state equation involving the relevant discharge parameters. When the state equations of the two families are simultaneously satisfied by the same set of parameter values, a flux-conserving, entropy-increasing transition may take place between states of the two families. The modifications of the current density and of the temperature profiles involved in the transition and the conditions that the discharge parameters should satisfy in order that the transition could occur are investigated. (author)

Implementing energy transition - A legal deciphering

International Nuclear Information System (INIS)

Bain-Thouverez, Justine; Romi, Raphael; Chautard, Thomas

2016-07-01

As the French law on energy transition reconfigures many parameters of implementation of public action, the authors propose a cross-referenced reading of this law, of the law for new organisation of territories (NOTRe) in its environmental dimension, and of the regulation which results from these legal standards, in order to have a better view on public action in terms of abilities, and of action and financial levers. In a first part, the author discuss the relationships of energy transition with State, regions, districts, EPCI (communal collaboration public body), communes, and public bodies. In the second part, they address the new levers for action, and finally address the financing of energy transition (financing funds, third-party financing companies)

Energy transition: towards landscape devastation?

International Nuclear Information System (INIS)

Posokhow, Andre

2013-09-01

The author criticizes some aspects of the content of the French policy for energy transition. He states that the objective of reduction of greenhouse emissions is unreachable and moreover useless when China keeps on opening new coal-fired power stations. He states that temperatures do not increase any longer and that it is not sure that CO 2 emissions are responsible for past increases. He outlines that the power of wind turbines is only a quarter of their theoretical one, that replacing nuclear energy by wind energy would require the installation of 33.000 wind turbines. He states that objectives of energy saving are not credible, and that the energy mix predictions are fuzzy. He outlines contradictions about the nuclear power station life duration, states that the installation of 210 wind turbines per district would devastate the French landscape

Optical transitions involving unconfined energy states in In/sub x/Ga/sub 1-//sub x/As/GaAs multiple quantum wells

International Nuclear Information System (INIS)

Ji, G.; Dobbelaere, W.; Huang, D.; Morkoc, H.

1989-01-01

Optical transitions with energies higher than that of the GaAs band gap in highly strained In/sub x/Ga/sub 1-//sub x/As/GaAs multiple--quantum-well structures have been observed in photoreflectance spectra. In some samples as many as seven such structures were present. We identify them as transitions between the unconfined electron states and the confined heavy-hole states. For energies below the GaAs signal, intense transitions corresponding to such unconfined electron subbands were also observed. The intensity of the transitions involving unconfined electron subbands decreases with increasing well width, but is weakly dependent on the mole fraction x. The transmission coefficients are calculated in order to locate the positions of the unconfined electron subband energies. Good agreement is obtained between the experimental data and the theoretical calculation

Regime transitions in near-surface temperature inversions : a conceptual model

NARCIS (Netherlands)

van de Wiel, B.J.H.; Vignon, E.; Baas, P.; Bosveld, F.C.; de Roode, S.R.; Moene, A.F.; Genthon, C.; van der Linden, Steven J.A.; van Hooft, J. Antoon; van Hooijdonk, I.G.S.

2017-01-01

A conceptual model is used in combination with observational analysis to understand regime transitions of near-surface temperature inversions at night as well as in Arctic conditions. The model combines a surface energy budget with a bulk parameterization for turbulent heat transport. Energy fluxes

Energy transition, a new French energy model. Future energies, green growth, sustainable jobs

International Nuclear Information System (INIS)

Royal, Segolene

2014-01-01

This publication introduces the new French energy policy for energy transition. It presents and comments the main orientations defined for this policy and which are at the base of the French law on energy transition for a green growth. Thus, it addresses the following topics: to define common objectives for a successful energy transition, to strengthen France's energy independence and to struggle against climate change; to better insulate buildings to save energy, to reduce energy bills and to create jobs; to develop clean transports to improve air quality and to protect the health of French people; to promote renewable energies to diversify energies and to valorise resources of French territories; to struggle against wastage and to promote circular economy from product design to product recycling; to simplify and clarify procedures aimed at improving efficiency and competitiveness; to strengthen nuclear safety and citizen information; and to provide citizen, enterprises, territories and the State with the power to act together

Surface-Induced Frustration in Solid State Polymorphic Transition of Native Cellulose Nanocrystals.

Science.gov (United States)

Salminen, Reeta; Baccile, Niki; Reza, Mehedi; Kontturi, Eero

2017-06-12

The presence of an interface generally influences crystallization of polymers from melt or from solution. Here, by contrast, we explore the effect of surface immobilization in a direct solid state polymorphic transition on individual cellulose nanocrystals (CNCs), extracted from a plant-based origin. The conversion from native cellulose I to cellulose III crystal occurred via a host-guest inclusion of ethylene diamine inside the crystal. A 60% reduction in CNC width (height) in atomic force microscopy images suggested that when immobilized on a flat modified silica surface, the stresses caused by the inclusion or the subsequent regeneration resulted in exfoliation, hypothetically, between the van der Waals bonded sheets within the crystal. Virtually no changes in dimensions were visible when the polymorphic transition was performed to nonimmobilized CNCs in bulk dispersion. With reservations and by acknowledging the obvious dissimilarities, the exfoliation of cellulose crystal sheets can be viewed as analogous to exfoliation of 2D structures like graphene from a van der Waals stacked solid. Here, the detachment is triggered by an inclusion of a guest molecule inside a host cellulose crystal and the stresses caused by the firm attachment of the CNC on a solid substrate, leading to detachment of molecular sheets or stacks of sheets.

Determination of the specific surface energy of oxides and glasses in the solid-state

International Nuclear Information System (INIS)

Andryushechkin, S.; Karpman, M.

2000-01-01

The production and application of coatings on glasses are used widely in technology. The coatings on glass are used for the regulation of optical, decorative, conducting and other technological and physical properties of glass. In particular, it is important to mention the application of glass fibres for the development of composite materials. However, the specific surface energy of glass and, consequently, its adhesion characteristics are relatively low. The values of these characteristics can be changed by the application of different metallic and nonmetallic coatings is characterised by high surface energy. To produce metallic coatings with the required adhesion strength of glass, it is necessary to have information on the specific surface energy of inorganic glass of different chemical composition. The determination of the relationships between the properties and composition of glass is one of the fundamental problems. At present, a large amount of investigations have been carried out into the investigations of the properties of glass in relation to its composition. However, the problem of establishment of relationships between the properties and composition of glass are especially difficult when examining multicomponent systems (technical glass). It is therefore, in to analyse in each case the properties of not the entire system has a whole but the variation of the properties with temperature of the individual components included in the system, the subsequent application of the additivity principle. The large majority of the glasses represent combinations of oxides of the elements of groups I-III and oxides of the transition metals, forming the mixtures, solid solutions of chemical compounds in the glass production process. Thus, analysis of the characteristics of oxides of the alkali, alkali-earth and transition metals makes it possible to obtain initial data for the evaluation of the surface energy, density, molecular mass of glass containing these oxides

Another way of looking at bonding on bimetallic surfaces: the role of spin polarization of surface metal d states

International Nuclear Information System (INIS)

Escano, M C; Nguyen, T Q; Nakanishi, H; Kasai, H

2009-01-01

The nature of electronic and chemical properties of an unstrained Pt monolayer on a 3d transition metal substrate, M (M = Cr, Mn, Fe), is studied using spin-polarized density functional theory calculations. High spin polarization of Pt d states is noted, verifying the magnetization induced on Pt, which is observed to be responsible for redirecting the analysis of bond formation on a metal surface towards a different perspective. While the shift in the Pt d band center (the average energy of the Pt d band, commonly used to predict the reactivity of surfaces) does give the expected trend in adsorbate (oxygen) chemisorption energy across the bimetallic surfaces in this work, our results show that for spin-polarized Pt d states, the variation in strength of adsorption with respect to the Fermi level density of states is more predictive of Pt chemisorption properties. Hence, this study introduces a scheme for analyzing trends in reactivity of bimetallic surfaces where adsorption energies are used as reactivity parameters and where spin polarization effects cannot be neglected. (fast track communication)

Energy transition and legal transition: renewable energies development in France

International Nuclear Information System (INIS)

Darson, Alice

2015-01-01

The way to an energy transition will be reached with an integration of renewable energies in our energy mix. This development includes a legal transition because the current legal context that applies to green energies is not efficient and does not contribute to this emergency. Changing the legal frame becomes a necessity and particularly the way these energies are governed, planned and supported. It's also important that administrative procedures that regulate the implantation of energies production system are set. At last, this legal transition will have to conciliate imperatives linked to the development of renewable energies with those governing the protection of surroundings, all aiming to a sustainable development. (author) [fr

Potential energy and dipole moment surfaces of the triplet states of the O2(X3Σg-) - O2(X3Σg-,a1Δg,b1Σg+) complex.

Science.gov (United States)

Karman, Tijs; van der Avoird, Ad; Groenenboom, Gerrit C

2017-08-28

We compute four-dimensional diabatic potential energy surfaces and transition dipole moment surfaces of O 2 -O 2 , relevant for the theoretical description of collision-induced absorption in the forbidden X 3 Σ g -  → a 1 Δ g and X 3 Σ g -  → b 1 Σ g + bands at 7883 cm -1 and 13 122 cm -1 , respectively. We compute potentials at the multi-reference configuration interaction (MRCI) level and dipole surfaces at the MRCI and complete active space self-consistent field (CASSCF) levels of theory. Potentials and dipole surfaces are transformed to a diabatic basis using a recent multiple-property-based diabatization algorithm. We discuss the angular expansion of these surfaces, derive the symmetry constraints on the expansion coefficients, and present working equations for determining the expansion coefficients by numerical integration over the angles. We also present an interpolation scheme with exponential extrapolation to both short and large separations, which is used for representing the O 2 -O 2 distance dependence of the angular expansion coefficients. For the triplet ground state of the complex, the potential energy surface is in reasonable agreement with previous calculations, whereas global excited state potentials are reported here for the first time. The transition dipole moment surfaces are strongly dependent on the level of theory at which they are calculated, as is also shown here by benchmark calculations at high symmetry geometries. Therefore, ab initio calculations of the collision-induced absorption spectra cannot become quantitatively predictive unless more accurate transition dipole surfaces can be computed. This is left as an open question for method development in electronic structure theory. The calculated potential energy and transition dipole moment surfaces are employed in quantum dynamical calculations of collision-induced absorption spectra reported in Paper II [T. Karman et al., J. Chem. Phys. 147, 084307 (2017)].

Fermiology and Superconductivity of Topological Surface States in PdTe2

Science.gov (United States)

Clark, O. J.; Neat, M. J.; Okawa, K.; Bawden, L.; Marković, I.; Mazzola, F.; Feng, J.; Sunko, V.; Riley, J. M.; Meevasana, W.; Fujii, J.; Vobornik, I.; Kim, T. K.; Hoesch, M.; Sasagawa, T.; Wahl, P.; Bahramy, M. S.; King, P. D. C.

2018-04-01

We study the low-energy surface electronic structure of the transition-metal dichalcogenide superconductor PdTe2 by spin- and angle-resolved photoemission, scanning tunneling microscopy, and density-functional theory-based supercell calculations. Comparing PdTe2 with its sister compound PtSe2 , we demonstrate how enhanced interlayer hopping in the Te-based material drives a band inversion within the antibonding p -orbital manifold well above the Fermi level. We show how this mediates spin-polarized topological surface states which form rich multivalley Fermi surfaces with complex spin textures. Scanning tunneling spectroscopy reveals type-II superconductivity at the surface, and moreover shows no evidence for an unconventional component of its superconducting order parameter, despite the presence of topological surface states.

Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations

Science.gov (United States)

Lapelosa, Mauro; Gallicchio, Emilio; Levy, Ronald M.

2011-01-01

The Binding Energy Distribution Analysis Method (BEDAM) is employed to compute the standard binding free energies of a series of ligands to a FK506 binding protein (FKBP12) with implicit solvation. Binding free energy estimates are in reasonably good agreement with experimental affinities. The conformations of the complexes identified by the simulations are in good agreement with crystallographic data, which was not used to restrain ligand orientations. The BEDAM method is based on λ -hopping Hamiltonian parallel Replica Exchange (HREM) molecular dynamics conformational sampling, the OPLS-AA/AGBNP2 effective potential, and multi-state free energy estimators (MBAR). Achieving converged and accurate results depends on all of these elements of the calculation. Convergence of the binding free energy is tied to the level of convergence of binding energy distributions at critical intermediate states where bound and unbound states are at equilibrium, and where the rate of binding/unbinding conformational transitions is maximal. This finding mirrors similar observations in the context of order/disorder transitions as for example in protein folding. Insights concerning the physical mechanism of ligand binding and unbinding are obtained. Convergence for the largest FK506 ligand is achieved only after imposing strict conformational restraints, which however require accurate prior structural knowledge of the structure of the complex. The analytical AGBNP2 model is found to underestimate the magnitude of the hydrophobic driving force towards binding in these systems characterized by loosely packed protein-ligand binding interfaces. Rescoring of the binding energies using a numerical surface area model corrects this deficiency. This study illustrates the complex interplay between energy models, exploration of conformational space, and free energy estimators needed to obtain robust estimates from binding free energy calculations. PMID:22368530

M1 transitions between superdeformed states in 195Tl

International Nuclear Information System (INIS)

Zheng Xing; Xingqu Chen; Xiaochun Wang

1996-01-01

Using a triaxial-particle-rotor model, the quadrupole and dipole transition energies, kinematic and dynamic moments of inertia, electromagnetic transition probabilities and the relative intensity of the E2 γ-transitions are calculated for superdeformed bands in 195 Tl. A strong perturbation effect of rotation on transition energies and M1 and E2 transitions of superdeformed states is investigated. The total M1 transitions, enhanced by internal conversion, are expected to compete strongly with the E2 γ-ray at low spins in the superdeformed 195 Tl nucleus. (author)

[Artificial Cysteine Bridges on the Surface of Green Fluorescent Protein Affect Hydration of Its Transition and Intermediate States].

Science.gov (United States)

Melnik, T N; Nagibina, G S; Surin, A K; Glukhova, K A; Melnik, B S

2018-01-01

Studying the effect of cysteine bridges on different energy levels of multistage folding proteins will enable a better understanding of the process of folding and functioning of globular proteins. In particular, it will create prospects for directed change in the stability and rate of protein folding. In this work, using the method of differential scanning microcalorimetry, we have studied the effect of three cysteine bridges introduced in different structural elements of the green fluorescent protein on the denaturation enthalpies, activation energies, and heat-capacity increments when this protein passes from native to intermediate and transition states. The studies have allowed us to confirm that, with this protein denaturation, the process hardly damages the structure initially, but then changes occur in the protein structure in the region of 4-6 beta sheets. The cysteine bridge introduced in this region decreases the hydration of the second transition state and increases the hydration of the second intermediate state during the thermal denaturation of the green fluorescent protein.

Evidence from n=2 fine structure transitions for the production of fast excited state positronium

International Nuclear Information System (INIS)

Ley, R.; Niebling, K.D.; Schwarz, R.; Werth, G.

1990-01-01

Fine structure transitions in the first excited state of positronium (Ps) have been measured using 'Backscatter Ps' production on a Mo surface by observation of a change in the emitted Lyman-α intensity under resonant microwave irradiation. Production, fine structure transitions and Lyman-α decay of the Ps atoms took place inside a waveguide designed to transmit the microwave frequencies of 8.6, 13.0 and 18.5 GHz for the transitions from the 2 3 S 1 state to the 2 3 P J , J=2, 1, 0, states, respectively. In the presence of a magnetic field, all transitions observed show a shift to higher frequencies, compared with earlier calculations and measurements in zero magnetic field. The deviations exceed the expected Zeeman shift significantly but may be explained by assuming a motional Stark effect for Ps with kinetic energies of several eV. (author)

Gamma transitions between compound states in spherical nuclei

International Nuclear Information System (INIS)

Kadmenskij, S.G.; Markushev, V.P.; Furman, V.I.

1980-01-01

Average values of the reduced γ widths and their dispersions are investigated, basing on the Wigner statistical matrix method, for γ transitions from a compound state c into a less-energy excited state f of an arbitrary complexity in spherical nuclei. It is shown that in all the cases of practical interest the Porter-Thomas distribution is valid for the γ widths. It is found that in the γ transitions between compound states c and c' with Esub(γ) <= 2 MeV the dominating role is played by the M1 transitions due to the main multiquasiparticle states of c, and by the E1 transitions, due to small components of the state c. In framework of the existent theoretical schemes it is shown that the strength functions of the M1 and E1 transitions between the compound states with Esub(γ) <2 MeV are close. It is deduced thet the variant of the M1 transitions is preferable in view of the experimental results on the (n, γα) reactions induced by thermal and resonance neutrons

Smooth transition from sudden to adiabatic states in heavy-ion fusion reactions at deep-subbarrier incident energies

International Nuclear Information System (INIS)

Takatoshi, Ichikawa; Kouichi, Hagino; Akira, Iwamoto

2011-01-01

We propose a novel extension of the standard coupled-channel (CC) model in order to account for the steep falloff of fusion cross sections at deep-subbarrier incident energies. We introduce a damping factor in the coupling potential in the CC model, simulating smooth transitions from sudden to adiabatic states in deep- subbarrier fusion reactions. The CC model extended with the damping factor can reproduce well not only the steep falloff of the fusion cross section but also the saturation of the logarithmic derivatives for the fusion cross sections at deep-subbarrier energies for the 16 O+ 208 Pb, 64 Ni+ 64 Ni, and 58 Ni+ 58 Ni reactions at the deep-subbarrier energies. The important point in our model is that the transition takes place at different places for each Eigen channel. We conclude that the smooth transition from the two-body to the adiabatic one-body potential is responsible for the steep falloff of the fusion cross section

Theory of magnetic transition metal nanoclusters on surfaces

Energy Technology Data Exchange (ETDEWEB)

Lounis, S.

2007-04-17

This thesis is motivated by the quest for the understanding and the exploration of complex magnetism provided by atomic scale magnetic clusters deposited on surfaces or embedded in the bulk. Use is made of the density functional theory (DFT). Acting within this framework, we have developed and implemented the treatment of non-collinear magnetism into the Juelich version of the full-potential Korringa-Kohn-Rostoker Green Function (KKR-GF) method. Firstly, the method was applied to 3d transition-metal clusters on different ferromagnetic surfaces. Different types of magnetic clusters where selected. In order to investigate magnetic frustration due to competing interactions within the ad-cluster we considered a (001) oriented surface of fcc metals, a topology which usually does not lead to non-collinear magnetism. We tuned the strength of the magnetic coupling between the ad-clusters and the ferromagnetic surface by varying the substrate from the case of Ni(001) with a rather weak hybridization of the Ni d-states with the adatom d-states to the case of Fe{sub 3ML}/Cu(001) with a much stronger hybridization due to the larger extend of the Fe wavefunctions. On Ni(001), the interaction between the Cr- as well as the Mn-dimer adatoms is of antiferromagnetic nature, which is in competition with the interaction with the substrate atoms. After performing total energy calculations we find that for Cr-dimer the ground state is collinear whereas the Mn-dimer prefers the non-collinear configuration as ground state. Bigger clusters are found to be magnetically collinear. These calculations were extended to 3d multimers on Fe{sub 3ML}/Cu(001). All neighboring Cr(Mn) moments in the compact tetramer are antiferromagnetically aligned in-plane, with the directions slightly tilted towards (outwards from) the substrate to gain some exchange interaction energy. The second type of frustration was investigated employing a Ni(111) surface, a surface with a triangular lattice of atoms, were

Analysis of the trajectory surface hopping method from the Markov state model perspective

International Nuclear Information System (INIS)

Akimov, Alexey V.; Wang, Linjun; Prezhdo, Oleg V.; Trivedi, Dhara

2015-01-01

We analyze the applicability of the seminal fewest switches surface hopping (FSSH) method of Tully to modeling quantum transitions between electronic states that are not coupled directly, in the processes such as Auger recombination. We address the known deficiency of the method to describe such transitions by introducing an alternative definition for the surface hopping probabilities, as derived from the Markov state model perspective. We show that the resulting transition probabilities simplify to the quantum state populations derived from the time-dependent Schrödinger equation, reducing to the rapidly switching surface hopping approach of Tully and Preston. The resulting surface hopping scheme is simple and appeals to the fundamentals of quantum mechanics. The computational approach is similar to the FSSH method of Tully, yet it leads to a notably different performance. We demonstrate that the method is particularly accurate when applied to superexchange modeling. We further show improved accuracy of the method, when applied to one of the standard test problems. Finally, we adapt the derived scheme to atomistic simulation, combine it with the time-domain density functional theory, and show that it provides the Auger energy transfer timescales which are in good agreement with experiment, significantly improving upon other considered techniques. (author)

The Energy Transition Chronicles

International Nuclear Information System (INIS)

Cappelletti, Floriane; Vallar, Jean-Pierre; Wyssling, Julia

2015-01-01

Energy Cities provides local authorities with support for implementing their own energy transition process. The Proposals for the energy transition of cities and towns (www.energy-cities.eu/30proposals) are illustrated with around a hundred of inspirational examples from all over Europe. In this document composed of five case reports, Energy Cities goes further and tells the tale of energy transition success stories. Because it is important to show that energy transition is 'possible'. Why, how, with whom, for what results? We interviewed local players and decision-makers to find out more. Here are their stories

Theoretical Study of Energy Levels and Transition Probabilities of Boron Atom

Science.gov (United States)

Tian Yi, Zhang; Neng Wu, Zheng

2009-08-01

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

Energy spectra and E2 transition rates of 124—130Ba

Science.gov (United States)

Sabri, H.; Seidi, M.

2016-10-01

In this paper, we have studied the energy spectra and B(E2) values of 124—130Ba isotopes in the shape phase transition region between the spherical and gamma unstable deformed shapes. We have used a transitional interacting Boson model (IBM), Hamiltonian which is based on affine SU(1,1) Lie algebra in the both IBM-1 and 2 versions and also the Catastrophe theory in combination with a coherent state formalism to generate energy surfaces and determine the exact values of control parameters. Our results for control parameters suggest a combination of U(5) and SO(6) dynamical symmetries in this isotopic chain. Also, the theoretical predictions can be rather well reproduce the experimental counterparts, when the control parameter is approached to the SO(6) limit.

European leadership in the energy transition

International Nuclear Information System (INIS)

Trannoy, Alain; Aussilloux, Vincent

2017-01-01

President Trump's decision to withdraw from the Paris Agreement has led to a fragmentation in the US effort to see through the energy transition, with some states supporting it and others remaining committed to intensive fossil fuel use. This predicament presents the European Union with a unique opportunity to become the global leader in green energy technologies

The energy transition

International Nuclear Information System (INIS)

Passalacqua, Arnaud; Billes-Garabedian, Laurent; Jancovici, Jean-Marc; Arnoux, Mathieu; Auverlot, Dominique; Leguet, Benoit; Grandjean, Alain; Morel, Julien; Lambert, Quentin; Tranie, Jean-Pascal; Bureau, Dominique; Dron, Dominique; Beeker, Etienne

2013-01-01

This special dossier about energy transition is made of 10 contributions dealing with: thousands of years of energy transition (Jean-Marc Jancovici); a recurring problem after a thousand years of fight (Mathieu Arnoux); urban mobility: another energy story (Arnaud Passalacqua); an opportunity subjected to conditions for the French competitiveness (Dominique Auverlot, Benoit Leguet); Germany: an energy utopia or a role model? (Etienne Beeker); environment: the financing stakes (Dominique Dron); reconciling the economical, social and ecological stakes (Alain Grandjean); Sweden in the face of transportation challenge (Julien Morel, Quentin Lambert); India and China with a commitment to global warming (Jean-Pascal Tranie); training the energy transition managers (Dominique Bureau)

Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies

International Nuclear Information System (INIS)

Zheng, Rui; Zheng, Limin; Yang, Minghui; Lu, Yunpeng

2015-01-01

Theoretical studies of the potential energy surface (PES) and bound states are performed for the N 2 –N 2 O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at the level of single and double excitation coupled-cluster method with a non-iterative perturbation treatment of triple excitations [CCSD(T)] with aug-cc-pVTZ basis set supplemented with bond functions. Two equivalent T-shaped global minima are located, in which the O atom of N 2 O monomer is near the N 2 monomer. The intermolecular fundamental vibrational states are assigned by inspecting the orientation of the nodal surface of the wavefunctions. The calculated frequency for intermolecular disrotation mode is 23.086 cm −1 , which is in good agreement with the available experimental data of 22.334 cm −1 . A negligible tunneling splitting with the value of 4.2 MHz is determined for the ground vibrational state and the tunneling splitting increases as the increment of the vibrational frequencies. Rotational levels and transition frequencies are calculated for both isotopomers 14 N 2 –N 2 O and 15 N 2 –N 2 O. The accuracy of the PES is validated by the good agreement between theoretical and experimental results for the transition frequencies and spectroscopic parameters

Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules

International Nuclear Information System (INIS)

Garrett, B.C.; Truhlar, D.G.

1979-01-01

Canonical variational transition state theory, microcanonical variational transition state theory, and Miller's unified statistical theory were used in an attempt to correct two major deficiencies of the conventional transition state theory. These are: (1) the necessity of extra assumptions to include quantum mechanical tunneling effects and (2) the fundamental assumption that trajectories crossing a dividing surface in phase space proceed directly to products. The accuracy of these approximate methods were tested by performing calculations for several collinear reactions of hydrogen, deuterium, chlorine, or iodine, with five isotopes of hydrogen molecules and comparison of these results with those from accurate quantitative calculations of the reaction probabilities as functions of energy and of the thermal rate constants as functions of temperature. 49 references, 28 figures, 17 tables

Energy transition in France. A view of challenges and controversies. Proceedings of the first day, Friday 21 June 2013: Energy transition, society projects, and present tensions

International Nuclear Information System (INIS)

Billy, Isabelle; Ha-Duong, Minh; Finon, Dominique; Laugier, S.; Dollet, A.; Lecocq, F.; Bibas, R.; Hourcade, J.C.; Moisan, F.; Criqui, P.; Moncomble, J.E.; Salomon, T.; Bompart, J.P.; Crassous, Renaud; Geoffron, Patrice; Egenhofer, C.; Zachmann, G.; Baron, R.; Bussieras, M.; Salaun, Fabienne; Benassy-Quere, A.; Quirion, P.; Giraud, P.N.; Crifo, P.; Tutenuit, C.; Mestre, A.; Ghersi, Frederic; Bureau, D.; Giraud, G.; Lipietz, A.; Guivarch, Celine; Grubb, M.J.; Egenhofer, Christian; Watkinson, Paul; Lecocq, Franck

2013-01-01

The contributions of this meeting issues related to energy transition are proposed for different themes: decisions and objectives (a prospective study for energy transitions in France, comments on ADEME's transition scenarios and their micro-economic impacts, structuring scenarios, assessment criteria and blind points in energy transition, comments of French scenarios with respect to the prospective methodology of energy transition of the World Energy Council), market mechanisms in Europe (inner contradictions of European policies about market regime, low carbon policies and renewable energy policies, tension between the European regime of integrated electricity markets and the originality of national policies within the EU, designing energy transition in a member-state with or without taking European integration into account), energy, employment and growth modes (the impact of energy transition in France on jobs studied by means of an input-output analysis, energy transition as a re-balancing factor between nomadic and sedentary jobs, the impact of a green growth on jobs), financing transition and leaving stagnation, and the world transition towards a low carbon society (planetary economics, concepts and tools of transition and implications for European policy). The content of a round table and a synthesis are given for each of these themes

For a rational energy transition based on nuclear energy

International Nuclear Information System (INIS)

Chalmin, Philippe

2014-06-01

After having recalled the meaning of the concept of energy transition, and stated that this concept is a fuzzy one, this paper addresses the issue of the future of energy through the concept of Energy returned on Energy invested (EROI). It discusses this approach by outlining that energy is the initial driver of economy, and by showing that only hydroelectricity, coal, nuclear and wind energy have a sufficient return rate, and that shale gas is an energy source for the short and medium term. Then, based on data related to world energy resources and consumption, to electric power production from various sources, to pollution health impacts, to electricity prices for industries and for households, it discusses the sustainability of the energy mix regarding energy reserves, health issues, and economic issues. Some examples (Spain, Germany) illustrate economic problems faced by some renewable energies. Finally, the authors outline that, thanks to its nuclear policy, France is the western country which is the most committed in energy transition. Some proposals are made to support nuclear energy, to reduce the use of fossil energies, to launch an ambitious research policy (on energy storage, on photovoltaic energy, on CO 2 hydrogenation, on hydrogen as a fuel), in favour of energy mixes decided at national levels in Europe

Energy of surface states for 3D magnetic Schrödinger operators

DEFF Research Database (Denmark)

Nasrallah, Marwa

In this dissertation, we study the Schrödinger operator with magnetic field in a three dimensional domain with compact smooth boundary. Functions in the domain of the operator satisfy (magnetic) Neumann condition on the boundary. The operator depends on the semi-classical parameter....... As this parameter becomes small, certain eigenfunctions of the operator are localized near the boundary of the domain, hence they will be called surface states. The main result of this dissertation is the calculation of the leading order terms of the energy and the number of surface states when the semi-classical...

High energy (MeV) ion-irradiated π-conjugated polyaniline: Transition from insulating state to carbonized conducting state

International Nuclear Information System (INIS)

Park, S.K.; Lee, S.Y.; Lee, C.S.; Kim, H.M.; Joo, J.; Beag, Y.W.; Koh, S.K.

2004-01-01

High energy (MeV) C 2+ , F 2+ , and Cl 2+ ions were irradiated onto π-conjugated polyaniline emeraldine base (PAN-EB) samples. The energy of an ion beam was controlled to a range of 3-4.5 MeV, with the ion dosage varying from 1x10 12 to 1x10 16 ions/cm 2 . The highest dc conductivity (σ dc ) at room temperature was measured to be ∼60 S/cm for 4.5 MeV Cl 2+ ion-irradiated PAN-EB samples with a dose of 1x10 16 ions/cm 2 . We observed the transition of high energy ion-irradiated PAN-EB samples from insulating state to conducting state as a function of ion dosage based on σ dc and its temperature dependence. The characteristic peaks of the Raman spectrum of the PAN-EB samples were reduced, while the D-peak (disordered peak) and the G peak (graphitic peak) appeared as the ion dose increased. From the analysis of the D and G peaks of the Raman spectra of the systems compared to multiwalled carbon nanotubes, ion-irradiated graphites, and annealed carbon films, the number of the clusters of hexagon rings with conducting sp 2 -bonded carbons increased with ion dosage. We also observed the increase in the size of the nanocrystalline graphitic domain of the systems with increasing ion dosage. The intensity of normalized electron paramagnelic resonance signal also increased in correlation with ion dose. The results of this study demonstrate that π-conjugated pristine PAN-EB systems changed from insulating state to carbonized conducting state through high energy ion irradiation with high ion dosage

Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance

Energy Technology Data Exchange (ETDEWEB)

Jain, Amber; Subotnik, Joseph E., E-mail: subotnik@sas.upenn.edu [Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, Pennsylvania 19104 (United States)

2015-10-07

We investigate a simple approach to compute a non-adiabatic thermal rate constant using the fewest switches surface hopping (FSSH) dynamics. We study the effects of both decoherence (using our augmented-FSSH (A-FSSH) algorithm) and forbidden hops over a large range of parameters, including high and low friction regimes, and weak and strong electronic coupling regimes. Furthermore, when possible, we benchmark our results against exact hierarchy equations of motion results, where we usually find a maximum error of roughly a factor of two (at reasonably large temperatures). In agreement with Hammes-Schiffer and Tully, we find that a merger of transition state theory and surface hopping can be both accurate and efficient when performed correctly. We further show that detailed balance is followed approximately by A-FSSH dynamics.

Free-Energy Barrier of Filling a Spherical Cavity in the Presence of Line Tension: Implication to the Energy Barrier between the Cassie and Wenzel States on a Superhydrophobic Surface with Spherical Cavities.

Science.gov (United States)

Iwamatsu, Masao

2016-09-20

The free-energy barrier of filling a spherical cavity having an inner wall of various wettabilities is studied. The morphology and free energy of a lens-shaped droplet are determined from the minimum of the free energy. The effect of line tension on the free energy is also studied. Then, the equilibrium contact angle of the droplet is determined from the generalized Young's equation. By increasing the droplet volume within the spherical cavity, the droplet morphology changes from spherical with an equilibrium contact angle of 180° to a lens with a convex meniscus, where the morphological complete drying transition occurs. By further increasing the droplet volume, the meniscus changes from convex to concave. Then, the lens-shaped droplet with concave meniscus spreads over the whole inner wall, resulting in an equilibrium contact angle of 0° to leave a spherical bubble, where the morphological complete wetting transition occurs. Finally, the whole cavity is filled with liquid. The free energy shows a barrier from complete drying to complete wetting as a function of droplet volume, which corresponds to the energy barrier between the Cassie and Wenzel states of the superhydrophobic surface with spherical cavities. The free-energy maximum occurs when the meniscus of the droplet becomes flat, and it is given by an analytic formula. The effect of line tension is expressed by the scaled line tension, and this effect is largest at the free-energy maximum. The positive line tension increases the free-energy maximum, which thus increases the stability of the Cassie superhydrophobic state, whereas the negative line tension destabilizes the superhydrophobic state.

Topological surface states scattering in antimony

KAUST Repository

Narayan, Awadhesh

2012-11-05

In this work we study the topologically protected states of the Sb(111) surface by using ab initio transport theory. In the presence of a strong surface perturbation we obtain standing-wave states resulting from the superposition of spin-polarized surface states. By Fourier analysis, we identify the underlying two dimensional scattering processes and the spin texture. We find evidence of resonant transmission across surface barriers at quantum well state energies and evaluate their lifetimes. Our results are in excellent agreement with experimental findings. We also show that despite the presence of a step edge along a different high-symmetry direction, the surface states exhibit unperturbed transmission around the Fermi energy for states with near to normal incidence. © 2012 American Physical Society.

Topological surface states scattering in antimony

KAUST Repository

Narayan, Awadhesh; Rungger, Ivan; Sanvito, Stefano

2012-01-01

In this work we study the topologically protected states of the Sb(111) surface by using ab initio transport theory. In the presence of a strong surface perturbation we obtain standing-wave states resulting from the superposition of spin-polarized surface states. By Fourier analysis, we identify the underlying two dimensional scattering processes and the spin texture. We find evidence of resonant transmission across surface barriers at quantum well state energies and evaluate their lifetimes. Our results are in excellent agreement with experimental findings. We also show that despite the presence of a step edge along a different high-symmetry direction, the surface states exhibit unperturbed transmission around the Fermi energy for states with near to normal incidence. © 2012 American Physical Society.

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-09-08

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

Surface Energy and Setting Process of Contacting Surfaces

Directory of Open Access Journals (Sweden)

M. V. Musokhranov

2014-01-01

Full Text Available The paper deals with a challenge in terms of ensuring an accuracy of the relative position of the conjugated surfaces that is to determine a coefficient of friction. To solve it, there is a proposal to use the surface energy, as a tool that influences the contacting parts nature. Presently, energy of the surface layers at best is only stated, but not used in practice.Analysis of the conditions of interaction between two contacting surfaces, such as seizing and setting cannot be explained only from the position of the roughness parameters. It is found that these phenomena are explained by the appearing gripe (setting bridges, which result from the energy of interaction between two or more adjacent surfaces. The emerging phenomenon such as micro welding, i.e. occurring bonds, is caused by the overflow of energy, according to the theory of physics, from the surface with a high level of energy to the surface with the smaller one to balance the system as a whole.The paper shows that through the use of process, controlling the depth of the surface layer and creating a certain structure, the energy level of the material as a whole can be specified. And this will allow us to provide the necessary performance and mechanical properties. It means to create as many gripe bridges as possible to ensure continuous positioning i.e. a fixed connection of the contacting surfaces.It was determined that to increase a value of the friction coefficient, the physical and mechanical properties of the surface layer of the parts material must be taken into account, namely, in the part body accumulate the energy to be consumed for forming the surface.The paper gives recommendations for including the parts of the surface energy in the qualitative indicators of characteristics. This will make a technologist, when routing a process, to choose such operations and modes to provide the designer-specified parameters not only of the accuracy and surface finish, but also of the

Low-lying electronic states of the OH radical: potential energy curves, dipole moment functions, and transition probabilities

Energy Technology Data Exchange (ETDEWEB)

Qin, X.; Zhang, S. D. [Qufu Normal University, Qufu (China)

2014-12-15

The six doublet and the two quartet electronic states ({sup 2}Σ{sup +}(2), {sup 2}Σ{sup -}, {sup 2}Π(2), {sup 2}Δ, {sup 4}Σ{sup -}, and {sup 4}Π) of the OH radical have been studied using the multi-reference configuration interaction (MRCI) method where the Davidson correction, core-valence interaction and relativistic effect are considered with large basis sets of aug-cc-pv5z, aug-cc-pcv5z, and cc-pv5z-DK, respectively. Potential energy curves (PECs) and dipole moment functions are also calculated for these states for internuclear distances ranging from 0.05 nm to 0.80 nm. All possible vibrational levels and rotational constants for the bound state X{sup 2}Π and A{sup 2}Σ{sup +} of OH are predicted by numerical solving the radial Schroedinger equation through the Level program, and spectroscopic parameters, which are in good agreements with experimental results, are obtained. Transition dipole moments between the ground state X{sup 2}Π and other excited states are also computed using MRCI, and the transition probability, lifetime, and Franck-Condon factors for the A{sup 2}Σ{sup +} - X{sup 2}Π transition are discussed and compared with existing experimental values.

Hot Electron Photoemission from Plasmonic Nanostructures: The Role of Surface Photoemission and Transition Absorption

DEFF Research Database (Denmark)

Babicheva, Viktoriia; Zhukovsky, Sergei; Ikhsanov, Renat Sh

2015-01-01

We study mechanisms of photoemission of hot electrons from plasmonic nanoparticles. We analyze the contribution of "transition absorption", i.e., loss of energy of electrons passing through the boundary between different materials, to the surface mechanism of photoemission. We calculate photoemis......We study mechanisms of photoemission of hot electrons from plasmonic nanoparticles. We analyze the contribution of "transition absorption", i.e., loss of energy of electrons passing through the boundary between different materials, to the surface mechanism of photoemission. We calculate...... photoemission rate and transition absorption for nanoparticles surrounded by various media with a broad range of permittivities and show that photoemission rate and transition absorption follow the same dependence on the permittivity. Thus, we conclude that transition absorption is responsible...

Potential Energy Surface of NO on Pt(997: Adsorbed States and Surface Diffusion

Directory of Open Access Journals (Sweden)

N. Tsukahara

2012-01-01

Full Text Available The potential energy surface (PES of NO on Pt(997 has been elucidated: the adsorption states and diffusion processes of NO on Pt(997 at low coverage were investigated by using infrared reflection absorption spectroscopy (IRAS and scanning tunneling microscopy (STM. When NO molecules adsorb on a surface at a low temperature (11 K, each molecule transiently migrates on the surface from the first impact point to a possible adsorption site. We found that there are four stable adsorption sites for NO on Pt(997: a bridge site of the upper step, an fcc- (or hcp- hollow site of the terrace, an on-top site of the terrace, and an fcc-hollow site of the lower step. At higher temperatures above 45 K, NO molecules start to migrate thermally to more stable adsorption sites on a terrace, and they are finally trapped at the bridge sites of the step, which are the most stable among the four sites.

Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces

DEFF Research Database (Denmark)

Tritsaris, G. A.; Rossmeisl, J.

2012-01-01

Direct methanol fuel cells are a key enabling technology for clean energy conversion. Using density functional theory calculations, we study the methanol oxidation reaction on model electrodes. We discuss trends in reactivity for a set of monometallic and bimetallic transition metal surfaces, flat...... sites on the surface and to screen for novel bimetallic surfaces of enhanced activity. We suggest platinum copper surfaces as promising anode catalysts for direct methanol fuel cells....

Energy use, efficiency gains and emission abatement in transitional industrialised economies. Poland and the Baltic states

Energy Technology Data Exchange (ETDEWEB)

Salay, Juergen

1999-05-01

This thesis is a study of how energy use and air pollution in Poland, Estonia, Latvia and Lithuania have been affected by the economic transition after 1989. It consists of six articles, which examine three different aspects of these changes. The first group of articles analyses the structure of energy use in the Baltic states (Article 1) and Poland (Articles 2 and 3) at the outset of transition. The results show that these countries had a primary energy consumption per GDP which was two to three times higher than in developed market economics because of a more energy intensive structure of the economy and higher specific energy intensities in many sectors of the economy. They also had significantly higher levels of air pollution per primary energy consumption and GDP because of a heavy reliance on fossil fuels, an energy intensive economy and an ineffective control of emissions. The deep fall in energy consumption during the first phase of transition was due to a sharp drop in industrial output and higher fuel prices. In the Baltic states, part of the fall in energy consumption was the result of shortfalls in the supply of oil and gas from Russia. The second group of articles (Articles 4 and 5) examines changes in electricity production, fuel consumption, generation efficiency and sulphur dioxide (SO{sub 2}) emissions in the Polish power industry between 1988 and 1997. The results show that SO{sub 2} emissions dropped by 45 per cent between 1988 and 1997. The drop in emissions was partly the result of a fall in economic activity and electricity production in the early 1990s. Other reasons were more important. One reason was the restructuring of the power industry, during which hard budget constraints were introduced and the price of coal was raised. Another reason for the fall in emissions was the reorganisation and stricter enforcement of environmental protection. Together, these reforms created strong incentives for power plants to switch to high-quality coal

Physisorption of an electron in deep surface potentials off a dielectric surface

International Nuclear Information System (INIS)

Heinisch, R. L.; Bronold, F. X.; Fehske, H.

2011-01-01

We study phonon-mediated adsorption and desorption of an electron at dielectric surfaces with deep polarization-induced surface potentials where multiphonon transitions are responsible for electron energy relaxation. Focusing on multiphonon processes due to the nonlinearity of the coupling between the external electron and the acoustic bulk phonon triggering the transitions between surface states, we calculate electron desorption times for graphite, MgO, CaO, Al 2 O 3 , and SiO 2 and electron sticking coefficients for Al 2 O 3 , CaO, and SiO 2 . To reveal the kinetic stages of electron physisorption, we moreover study the time evolution of the image-state occupancy and the energy-resolved desorption flux. Depending on the potential depth and the surface temperature, we identify two generic scenarios: (i) adsorption via trapping in shallow image states followed by relaxation to the lowest image state and desorption from that state via a cascade through the second strongly bound image state in not too deep potentials, and (ii) adsorption via trapping in shallow image states but followed by a relaxation bottleneck retarding the transition to the lowest image state and desorption from that state via a one-step process to the continuum in deep potentials.

Astrophysical relevance of γ transition energies

International Nuclear Information System (INIS)

Rauscher, Thomas

2008-01-01

The relevant γ energy range is explicitly identified where additional γ strength must be located to have an impact on astrophysically relevant reactions. It is shown that folding the energy dependences of the transmission coefficients and the level density leads to maximal contributions for γ energies of 2≤E γ ≤4 unless quantum selection rules allow isolated states to contribute. Under this condition, electric dipole transitions dominate. These findings allow us to more accurately judge the relevance of modifications of the γ strength for astrophysics

Parameter optimization for transitions between memory states in small arrays of Josephson junctions

Energy Technology Data Exchange (ETDEWEB)

Rezac, Jacob D. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computing and Computational Sciences Directorate; Univ. of Delaware, Newark, DE (United States). Dept. of Mathematical Sciences; Imam, Neena [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computing and Computational Sciences Directorate; Braiman, Yehuda [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computing and Computational Sciences Directorate; ; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Mechanical, Aerospace, and Biomedical Engineering

2017-01-11

Coupled arrays of Josephson junctions possess multiple stable zero voltage states. Such states can store information and consequently can be utilized for cryogenic memory applications. Basic memory operations can be implemented by sending a pulse to one of the junctions and studying transitions between the states. In order to be suitable for memory operations, such transitions between the states have to be fast and energy efficient. Here in this article we employed simulated annealing, a stochastic optimization algorithm, to study parameter optimization of array parameters which minimizes times and energies of transitions between specifically chosen states that can be utilized for memory operations (Read, Write, and Reset). Simulation results show that such transitions occur with access times on the order of 10–100 ps and access energies on the order of 10^-19–5×10^-18 J. Numerical simulations are validated with approximate analytical results.

Fluctuating States: What is the Probability of a Thermodynamical Transition?

Directory of Open Access Journals (Sweden)

Álvaro M. Alhambra

2016-10-01

Full Text Available If the second law of thermodynamics forbids a transition from one state to another, then it is still possible to make the transition happen by using a sufficient amount of work. But if we do not have access to this amount of work, can the transition happen probabilistically? In the thermodynamic limit, this probability tends to zero, but here we find that for finite-sized and quantum systems it can be finite. We compute the maximum probability of a transition or a thermodynamical fluctuation from any initial state to any final state and show that this maximum can be achieved for any final state that is block diagonal in the energy eigenbasis. We also find upper and lower bounds on this transition probability, in terms of the work of transition. As a by-product, we introduce a finite set of thermodynamical monotones related to the thermomajorization criteria which governs state transitions and compute the work of transition in terms of them. The trade-off between the probability of a transition and any partial work added to aid in that transition is also considered. Our results have applications in entanglement theory, and we find the amount of entanglement required (or gained when transforming one pure entangled state into any other.

The energy transition

International Nuclear Information System (INIS)

Defeuilley, Christophe

2014-01-01

In a first part, the author proposes an analysis of energy transition and of its consequences on the competitive environment. He recalls the main characteristics of energy transition and more particularly focuses on two aspects: the development of renewable energies and the management of demand. Thus, the author discusses the following issues: the relationship between the struggle against climate change and the low carbon economy, the development of renewable energies, the evolution and main actors of photovoltaic array and of wind turbine production, the distribution of photovoltaic and wind energy installed production among countries, and some key figures about the main renewable energy operators in Europe. He discusses how to manage consumptions, and operations performed. In a second part, the author addresses the impact of the German energy transition (Energiewende) on the business models of the main German energy operators (RWE and E.On). He recalls and comments the objective of this energy policy, presents the German electric and gas sector, comments the evolution of the electric utilities since 1998, more presently presents and discusses the activities of RWE and E.On, the evolution of their main financial indicators, and the levels of installed power with respect of energy sources

Simple solvable energy-landscape model that shows a thermodynamic phase transition and a glass transition.

Science.gov (United States)

Naumis, Gerardo G

2012-06-01

When a liquid melt is cooled, a glass or phase transition can be obtained depending on the cooling rate. Yet, this behavior has not been clearly captured in energy-landscape models. Here, a model is provided in which two key ingredients are considered in the landscape, metastable states and their multiplicity. Metastable states are considered as in two level system models. However, their multiplicity and topology allows a phase transition in the thermodynamic limit for slow cooling, while a transition to the glass is obtained for fast cooling. By solving the corresponding master equation, the minimal speed of cooling required to produce the glass is obtained as a function of the distribution of metastable states.

Transition state theory for enzyme kinetics

Science.gov (United States)

Truhlar, Donald G.

2015-01-01

This article is an essay that discusses the concepts underlying the application of modern transition state theory to reactions in enzymes. Issues covered include the potential of mean force, the quantization of vibrations, the free energy of activation, and transmission coefficients to account for nonequilibrium effect, recrossing, and tunneling. PMID:26008760

Surface states in an external electric field

International Nuclear Information System (INIS)

Steslicka, M.

1975-10-01

Under conditions typical for field ion microscopy, true surface states can exist. Their shift towards higher energies can be quite significant and, moreover, additional surface levels at still higher energies can appear. The latter can play an important role in the process of tunneling of image gas electrons into surface states

The energy landscape of glassy dynamics on the amorphous hafnium diboride surface

International Nuclear Information System (INIS)

Nguyen, Duc; Girolami, Gregory S.; Mallek, Justin; Cloud, Andrew N.; Abelson, John R.; Lyding, Joseph; Gruebele, Martin

2014-01-01

Direct visualization of the dynamics of structural glasses and amorphous solids on the sub-nanometer scale provides rich information unavailable from bulk or conventional single molecule techniques. We study the surface of hafnium diboride, a conductive ultrahigh temperature ceramic material that can be grown in amorphous films. Our scanning tunneling movies have a second-to-hour dynamic range and single-point current measurements extend that to the millisecond-to-minute time scale. On the a-HfB 2 glass surface, two-state hopping of 1–2 nm diameter cooperatively rearranging regions or “clusters” occurs from sub-milliseconds to hours. We characterize individual clusters in detail through high-resolution (<0.5 nm) imaging, scanning tunneling spectroscopy and voltage modulation, ruling out individual atoms, diffusing adsorbates, or pinned charges as the origin of the observed two-state hopping. Smaller clusters are more likely to hop, larger ones are more likely to be immobile. HfB 2 has a very high bulk glass transition temperature T g , and we observe no three-state hopping or sequential two-state hopping previously seen on lower T g glass surfaces. The electronic density of states of clusters does not change when they hop up or down, allowing us to calibrate an accurate relative z-axis scale. By directly measuring and histogramming single cluster vertical displacements, we can reconstruct the local free energy landscape of individual clusters, complete with activation barrier height, a reaction coordinate in nanometers, and the shape of the free energy landscape basins between which hopping occurs. The experimental images are consistent with the compact shape of α-relaxors predicted by random first order transition theory, whereas the rapid hopping rate, even taking less confined motion at the surface into account, is consistent with β-relaxations. We make a proposal of how “mixed” features can show up in surface dynamics of glasses

Energy transition, is it now?

International Nuclear Information System (INIS)

Combe, Matthieu; Thouverez, Pierre

2016-06-01

As French energy policy is now defined for energy transition, the contributions of this publication discuss implemented measures, what new laws will change, and what will be the consequences for industry. A first set of articles thus comments evolutions related to the implementation of energy transition in the building sector, how energy transition wants to get rid of wastage, how energy transition will impact the transport sector (public transports, car-pool and car sharing, bicycle, retail sector, airfields), and outline that President Hollande has fulfilled (nearly) all his commitments. The next article comments changes and critics made by the French constitutional Council on the law for energy transition. The next set of articles comments the results of an ADEME's study on bicycle kilometre allowance, discusses the issue of energy safety, and comments statements made by candidates to the French President election of 2012 on nuclear energy after the Fukushima accident

Surface correlations of hydrodynamic drag for transitionally rough engineering surfaces

Science.gov (United States)

Thakkar, Manan; Busse, Angela; Sandham, Neil

2017-02-01

Rough surfaces are usually characterised by a single equivalent sand-grain roughness height scale that typically needs to be determined from laboratory experiments. Recently, this method has been complemented by a direct numerical simulation approach, whereby representative surfaces can be scanned and the roughness effects computed over a range of Reynolds number. This development raises the prospect over the coming years of having enough data for different types of rough surfaces to be able to relate surface characteristics to roughness effects, such as the roughness function that quantifies the downward displacement of the logarithmic law of the wall. In the present contribution, we use simulation data for 17 irregular surfaces at the same friction Reynolds number, for which they are in the transitionally rough regime. All surfaces are scaled to the same physical roughness height. Mean streamwise velocity profiles show a wide range of roughness function values, while the velocity defect profiles show a good collapse. Profile peaks of the turbulent kinetic energy also vary depending on the surface. We then consider which surface properties are important and how new properties can be incorporated into an empirical model, the accuracy of which can then be tested. Optimised models with several roughness parameters are systematically developed for the roughness function and profile peak turbulent kinetic energy. In determining the roughness function, besides the known parameters of solidity (or frontal area ratio) and skewness, it is shown that the streamwise correlation length and the root-mean-square roughness height are also significant. The peak turbulent kinetic energy is determined by the skewness and root-mean-square roughness height, along with the mean forward-facing surface angle and spanwise effective slope. The results suggest feasibility of relating rough-wall flow properties (throughout the range from hydrodynamically smooth to fully rough) to surface

Low energy E0 transitions in odd-mass nuclei of the neutron deficient 180 < A < 200 region

International Nuclear Information System (INIS)

Zganjar, E.F.; Kortelahti, M.O.; Wood, J.L.; Papanicolopulos, C.D.

1987-01-01

The region of neutron-deficient nuclei near Z = 82 and N = 104 provides the most extensive example of low-energy shape coexistence anywhere on the mass surface. It is shown that E0 and E0 admixed transitions may be used as a fingerprint to identify shape coexistence in odd-mass nuclei. It is also shown that all the known cases of low energy E0 and E0 admixed transitions in odd-mass nuclei occur where equally low-lying O + states occur in neighboring even-even nuclei. A discussion of these and other relevant data as well as suggestions for new studies which may help to clarify and, more importantly, quantify the connection between E0 transitions and shape coexistence are presented. 60 refs., 7 figs., 4 tabs

For a citizen energy transition

International Nuclear Information System (INIS)

Geze, Patrick; Bernon, Francoise; Alphandery, Claude; Albizzati, Amandine; Ballandras, Marc; Berland, Olivier; Peullemeulle, Justine; Causse, Laurent; Olivier, Dominique; Damerval, Francois; Lepage, Corinne; Dughera, Jacques; Bouchart, Christiane; Duracka, Nicolas; Ferrari, Albert; Noe, Julien; Soulias, Emmanuel; Gaspard, Albane; Greenwood, Marianne; Guy, Lionel; Kretzschmar, Cyril; Lalu, Delphine; Naett, Caroline; Raguet, Alex; Rouchon, Jean-Philippe; Ruedinger, Andreas; Sautter, Christian; Tudor, Ivan; Vaquie, Pierre-Francois; Vernier, Christophe; Youinou, Jean-Michel; Verny, Emmanuel; Claustre, Raphael; Leclercq, Michel

2015-09-01

This publication by a think tank specialised in social and solidarity economy first outlines that energy transition means a transition from the present energy model to a new model based on three pillars: a drastic reduction of energy consumption through sobriety (energy saving, struggle against wastage), an improvement of energy efficiency, and an energy mix based on renewable and sustainable resources. A first part proposes a discussion of what 'citizen' energy transition can be: general framework of energy transition, pioneering examples in Europe, citizen empowerment, importance of a decentralised model which is anchored in territories, general interest as a priority. Each of these issues and aspects is illustrated by examples. Then, as this evolution towards a citizen-based model requires a change of scale, the authors discuss how to involve public authorities and to adapt regulation, how to develop financing tools, how to support the emergence and development of projects, and how to be part of international dynamics. The author then discuss what their think tank can do to accelerate energy transition. Proposals made in the different chapters are then summarized

An investigation of the reflection of low energy electrons from the surfaces of layered transition metal dichalcogenides

International Nuclear Information System (INIS)

Smith, A.E.; Mohamed, M.H.; Wohlenberg, T.; Johnson, E.; Chadderton, L.T.; Moeller, P.J.

1980-01-01

Experimental measurements, using the total current spectroscopy (TCS) technique, on the energy dependence of the reflection of low energy electrons from clean surfaces of layered transition metal dichalcogenides are reported for the molybdenum semiconductor compounds 2H-MoS 2 and 2H-MoSe 2 . A simple model calculation involving both elastic and inelastic scattering is presented and correspondence established with the experimental spectra. In this picture information on the electronic band structure of the materials can then be extracted from the single particle component of the inelastic scattering. The model is extended to show that a feature in the 2H-MoS 2 experimental spectrum may be attributed to the excitation of an intermediate plasmon. (Auth.)

Surface charge sensing by altering the phase transition in VO2

Science.gov (United States)

Kumar, S.; Esfandyarpour, R.; Davis, R.; Nishi, Y.

2014-08-01

Detection of surface charges has various applications in medicine, electronics, biotechnology, etc. The source of surface charge induction may range from simple charge-polarized molecules like water to complicated proteins. It was recently discovered that surface charge accumulation can alter the temperature at which VO2 undergoes a Mott transition. Here, we deposited polar molecules onto the surface of two-terminal thin-film VO2 lateral devices and monitored the joule-heating-driven Mott transition, or conductance switching. We observed that the power required to induce the conductance switching reduced upon treatment with polar molecules and, using in-situ blackbody-emission direct measurement of local temperature, we show that this reduction in power was accompanied by reduction in the Mott transition temperature. Further evidence suggested that this effect has specificity to the nature of the species used to induce surface charges. Using x-ray absorption spectroscopy, we also show that there is no detectable change in oxidation state of vanadium or structural phase in the bulk of the 40 nm VO2 thin-film even as the phase transition temperature is reduced by up to 20 K by the polar molecules. The ability to alter the phase transition parameters by depositing polar molecules suggests a potential application in sensing surface charges of different origins and this set of results also highlights interesting aspects of the phase transition in VO2.

Phase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozone

Energy Technology Data Exchange (ETDEWEB)

Mauguière, Frédéric A. L., E-mail: frederic.mauguiere@bristol.ac.uk; Collins, Peter, E-mail: peter.collins@bristol.ac.uk; Wiggins, Stephen, E-mail: stephen.wiggins@mac.com [School of Mathematics, University of Bristol, Bristol BS8 1TW (United Kingdom); Kramer, Zeb C., E-mail: zebcolterkramer@gmail.com; Ezra, Gregory S., E-mail: gse1@cornell.edu [Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, New York 14853 (United States); Carpenter, Barry K., E-mail: carpenterb1@cardiff.ac.uk [School of Chemistry, Cardiff University, Cardiff CF10 3AT (United Kingdom); Farantos, Stavros C., E-mail: farantos@iesl.forth.gr [Institute of Electronic Structure and Laser, Foundation for Research and Technology - Hellas, and Department of Chemistry, University of Crete, Iraklion 711 10, Crete (Greece)

2016-02-07

We examine the phase space structures that govern reaction dynamics in the absence of critical points on the potential energy surface. We show that in the vicinity of hyperbolic invariant tori, it is possible to define phase space dividing surfaces that are analogous to the dividing surfaces governing transition from reactants to products near a critical point of the potential energy surface. We investigate the problem of capture of an atom by a diatomic molecule and show that a normally hyperbolic invariant manifold exists at large atom-diatom distances, away from any critical points on the potential. This normally hyperbolic invariant manifold is the anchor for the construction of a dividing surface in phase space, which defines the outer or loose transition state governing capture dynamics. We present an algorithm for sampling an approximate capture dividing surface, and apply our methods to the recombination of the ozone molecule. We treat both 2 and 3 degrees of freedom models with zero total angular momentum. We have located the normally hyperbolic invariant manifold from which the orbiting (outer) transition state is constructed. This forms the basis for our analysis of trajectories for ozone in general, but with particular emphasis on the roaming trajectories.

Phase transition detection by surface photo charge effect in liquid crystals

Science.gov (United States)

Ivanov, O.; Petrov, M.; Naradikian, H.; Perez-Diaz, J. L.

2018-05-01

The surface photo charge effect (SPCE) was applied for the first time at structure and phase transitions study of hydrogen bonded in dimer liquid crystals (HBDLCs). Due to the high sensitivity of this method, besides first-order phase transitions, characteristic for the p,n-octyloxibenzoic acids (8OBA), an order transition was definitely detected within the nematic range. We state that the SPCE, arising at the solid-HBDLCs interface due to the double electrical layer, is invariably concomitant with solid surface-liquid interfaces, and indicates that the changes of the characteristics of this layer, under incident optical irradiation, induce surface charge rearrangement and alternating potential difference. A mechanism of induction of the SPCE at the interface of solid surface-anisotropic liquids is proposed. We also indicate that this mechanism can be adapted for solid surface-isotropic liquid interface, including colloids (milk) and fog (aerosols)-condensed medium.

Energy in a state of shock

International Nuclear Information System (INIS)

Chevalier, Jean-Marie; Pastre, Olivier; Mestrallet, Gerard; Jouzel, Jean; Geoffron, Patrice; Boniface, Pascal; Lorenzi, Jean-Herve; Bornard, Pierre; Levitte, Jean-David; Jacquillat, Bertrand; Gallois, Louis; Gaymard, Clara; Perthuis, Christian de; Schwarz, Virginie; Lechevin, Bruno; Baud, Olivier; Moulin, Julien

2015-01-01

The news concerning energy are in a continuous state of shock: falling oil prices, shale gas revolution in the US, energy transition policies, gas crisis between Russia and Ukraine, etc. The energy world is also facing major challenges, notably the climatic change. In its first part, this book presents in a highly pedagogical way, the key world energy data and their main economic, environmental and political related issues. Issues and perspectives are described for each energy system, with a particular interest in the European energy system and the future 'Energy Union' that is intended to secure the european energy supply. In the second part, the authors give the floor to twelve experts who raise alarm about the specific energy issue before the forthcoming COP 21 conference on climatic change in Paris: overview of the climatic change issue (by Jean Jouzel), energy transition policies in Europe (by Patrice Geoffron), the negotiations inside a hypothetical 'international community' (by Pascal Boniface), energy transition and financing, the green growth, giving a price to carbon, energy policy and democracy, etc

Spectroscopic parameters, vibrational levels, transition dipole moments and transition probabilities of the 9 low-lying states of the NCl+ cation

Science.gov (United States)

Yin, Yuan; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

2018-03-01

This work calculates the potential energy curves of 9 Λ-S and 28 Ω states of the NCl+ cation. The technique employed is the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson correction. The Λ-S states are X2Π, 12Σ+, 14Π, 14Σ+, 14Σ-, 24Π, 14Δ, 16Σ+, and 16Π, which are yielded from the first two dissociation channels of NCl+ cation. The Ω states are generated from these Λ-S states. The 14Π, 14Δ, 16Σ+, and 16Π states are inverted with the spin-orbit coupling effect included. The 14Σ+, 16Σ+, and 16Π states are very weakly bound, whose well depths are only several-hundred cm- 1. One avoided crossing of PECs occurs between the 12Σ+ and 22Σ+ states. To improve the quality of potential energy curves, core-valence correlation and scalar relativistic corrections are included. The potential energies are extrapolated to the complete basis set limit. The spectroscopic parameters and vibrational levels are calculated. The transition dipole moments are computed. The Franck-Condon factors, Einstein coefficients, and radiative lifetimes of many transitions are determined. The spectroscopic approaches are proposed for observing these states according to the transition probabilities. The spin-orbit coupling effect on the spectroscopic and vibrational properties is evaluated. The spectroscopic parameters, vibrational levels, transition dipole moments, as well as transition probabilities reported in this paper could be considered to be very reliable.

Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment.

Science.gov (United States)

Pratihar, Subha; Ma, Xinyou; Xie, Jing; Scott, Rebecca; Gao, Eric; Ruscic, Branko; Aquino, Adelia J A; Setser, Donald W; Hase, William L

2017-10-14

Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH 3 CN → HF + CH 2 CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. The experiments were performed at 300 K, and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F⋯HCH 2 CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH 2 CN and then trapping in the CH 2 CN⋯HF post-reaction potential energy well of ∼10 kcal/mol with respect to the HF + CH 2 CN products. In contrast to this IRC, five different trajectory types were observed: the majority proceeded by direct H-atom transfer and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH 2 CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. Simulations with an anharmonic zero-point energy constraint gave product distributions for relative translation, HF rotation, HF vibration, CH 2 CN rotation, and CH 2 CN vibration as 5%, 11%, 60%, 7%, and 16%, respectively. In contrast, the experimental energy partitioning percentages to HF rotation and vibration are 6% and 41%. Comparisons are made between the current simulation and those for other F + H-atom abstraction reactions. The simulation product energy partitioning and HF vibrational population for F + CH 3 CN �

Quantum catalysis : the modelling of catalytic transition states

NARCIS (Netherlands)

Hall, M.B.; Margl, P.; Naray-Szabo, G.; Schramm, Vern; Truhlar, D.G.; Santen, van R.A.; Warshel, A.; Whitten, J.L.; Truhlar, D.G.; Morokuma, K.

1999-01-01

A review with 101 refs.; we present an introduction to the computational modeling of transition states for catalytic reactions. We consider both homogeneous catalysis and heterogeneous catalysis, including organometallic catalysts, enzymes, zeolites and metal oxides, and metal surfaces. We summarize

Widening energy access in Africa: Towards energy transition

International Nuclear Information System (INIS)

Sokona, Youba; Mulugetta, Yacob; Gujba, Haruna

2012-01-01

The discussion to widen access to modern energy services has been influential in shaping some of the discussions on energy at the international level. The practice of widening modern energy services access to the poor in Africa is complex, and exacerbated by the dual nature of the energy system across Sub-Saharan Africa where traditional and modern energy systems and practices co-exist. This presents major challenges for policy makers who have to contend with a fragmented energy system, which requires the mobilisation of an array of actors at cross-sectoral levels in order to develop effective institutions and implement innovative policy frameworks. This paper further argues that, the ‘energy access’ discussion needs to take place in the context of energy transitions, giving due consideration to the productive sector as an important vehicle for change. As the link between energy and development is context specific, each African country needs to chart its own energy transition pathway into the future, and there are ample lessons that they can draw from previous energy transitions. - Highlights: ► Lack of access to modern energy services in Africa is an impediment to socio-economic development. ► Widening modern energy services access to the poor in Africa is complex. ► A broader approach to address the ‘energy access’ discourse is required. ► Each African country needs to chart its own energy transition pathway. ► Both fossil and renewable energy systems would be needed for a transition to modern energy sources.

Variational transition-state theory. Progress report, February 1981-January 1983

International Nuclear Information System (INIS)

Truhlar, D.G.

1983-01-01

During the past two years we have extended the variational transition-state theory in several ways. Especially notable is that we have developed several new methods for calculating tunneling probabilities, including two general techniques applicable to systems with small and large reaction-path curvature. We have tested these methods successfully against accurate quantal calculations, and we have applied them to real systems in three dimensions. We have also developed general algorithms for variational transition state theory calculations on polyatomic systems and we have applied these to the combustion reaction OH + H 2 → H 2 O + H. We have developed and successfully applied a statistical-diabatic theory for state-selected rates. We made a totally ab initio prediction of an absolute chemical reaction rate, for the reaction Mu + H 2 → MuH + H, using an accurate potential energy surface and ethods that we had demonstrated to be reliable by tests against accurate quantal collinear results. This prediction has now been confirmed by unpublished experiments; I believe that this is the first reliable ab initio prediction of a chemical rection rate prior to its measurement. In the rest of this technical progress report we give further details of these and other studies we have carried out in the last two years under this contract

Atomistic modeling determination of placeholder binding energy of Ti, C, and N atoms on a-Fe (100) surfaces

International Nuclear Information System (INIS)

Wei, X J; Liu, Y P; Han, S P

2015-01-01

A Fe(100) surface containing Ti, C, and N was constructed and optimized to study the placeholder binding energy of the Ti, C, and N surface atoms; this was achieved by searching the transition state with the LST (linear synchronous transit) method of the CASTEP (Cambridge Serial Total Energy Package) module. Also, the authors analyzed electron structures to determine how Ti, C, and N atoms strengthen the Fe(100) surface. The results show that when Ti, C, or N atoms take placeholder alone, or simultaneously at the Fe(100) surface, the structure stability is at its best. When including Ti, C, and N as solid solutions on the Fe(100) surface, orbital electrons of Fe3d, Ti3d, C2p, and N2p hybridize near the Fermi level; the number of electronic bonding peaks increase and bonding capacity enhances. Also, a large amount of covalent bonds formed. Covalent bonds and metallic bond coexisted. (paper)

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

Energy Technology Data Exchange (ETDEWEB)

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

2008-05-04

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

Overcoming energy injustice? Bulgaria’s renewable energy transition in times of crisis

OpenAIRE

Andreas, Jan-Justus; Burns, Charlotte Jennie; Touza-Montero, Julia Maria

2018-01-01

The effects of renewable energy transitions on energy costs and economic growth have led to cost concerns and a prioritisation of economic issues during the economic crisis. Bulgaria, the EU's poorest state has nevertheless already achieved its 2020 renewable energy targets. This achievement seems to challenge the widely held as- sumption that poorer countries struggle to meet environmental objectives. This paper analyses the drivers and implications of Bulgaria's renewables expansion in orde...

First-Principles Study on the Adsorption Properties of Transition-Metal Atoms on CaO(001) Surfaces

Energy Technology Data Exchange (ETDEWEB)

Yu, Byung Deok [University of Seoul, Seoul (Korea, Republic of); Jang, Young-Rok [Incheon National University, Incheon (Korea, Republic of)

2017-03-15

By using first-principles electronic-structure calculations based on the density functional theory, we systematically investigated the adsorption properties of transition-metal (TM) adatoms on CaO(001) surfaces. Optimized adsorption structures and energetics of TM adatoms on CaO(001) are reported for various adsorption structures. The results are different from those of TM adatoms on MgO(001). Concomitantly, this suggests different dynamical properties of TM adatoms on CaO(001) surfaces as compared with TM adatoms on MgO(001) surfaces. Also performed was an analysis of the electronic structures of the TM adatoms on CaO(001) by using the energy positions of the adsorbate states with respect to the valence band maximum of CaO. The results are discussed in connection with the charge states of the TM adatoms on doped CaO(001).

Energy barriers between metastable states in first-order quantum phase transitions

Science.gov (United States)

Wald, Sascha; Timpanaro, André M.; Cormick, Cecilia; Landi, Gabriel T.

2018-02-01

A system of neutral atoms trapped in an optical lattice and dispersively coupled to the field of an optical cavity can realize a variation of the Bose-Hubbard model with infinite-range interactions. This model exhibits a first-order quantum phase transition between a Mott insulator and a charge density wave, with spontaneous symmetry breaking between even and odd sites, as was recently observed experimentally [Landig et al., Nature (London) 532, 476 (2016), 10.1038/nature17409]. In the present paper, we approach the analysis of this transition using a variational model which allows us to establish the notion of an energy barrier separating the two phases. Using a discrete WKB method, we then show that the local tunneling of atoms between adjacent sites lowers this energy barrier and hence facilitates the transition. Within our simplified description, we are thus able to augment the phase diagram of the model with information concerning the height of the barrier separating the metastable minima from the global minimum in each phase, which is an essential aspect for the understanding of the reconfiguration dynamics induced by a quench across a quantum critical point.

Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states

Energy Technology Data Exchange (ETDEWEB)

Qiao, Qin, E-mail: qqiao@ust.hk; Zhang, Hou-Dao [Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong); Huang, Xuhui, E-mail: xuhuihuang@ust.hk [Department of Chemistry, Division of Biomedical Engineering, Center of Systems Biology and Human Health, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong); The HKUST Shenzhen Research Institute, Shenzhen (China)

2016-04-21

Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kinetics are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments.

Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states

Science.gov (United States)

Qiao, Qin; Zhang, Hou-Dao; Huang, Xuhui

2016-04-01

Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kinetics are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments.

Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states

International Nuclear Information System (INIS)

Qiao, Qin; Zhang, Hou-Dao; Huang, Xuhui

2016-01-01

Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kinetics are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments.

Accurate adiabatic energy surfaces for the ground and first excited states of He2+

International Nuclear Information System (INIS)

Lee, E.P.F.

1993-01-01

Different factors affecting the accuracy of the computed energy surfaces of the ground and first excited state of He 2 + have been examined, including the choice of the one-and many-particle bases, the configurational space in the MRCI (multi-reference configuration interaction) calculations and other corrections such as the Davidson and the full counterpoise (CP) correction. From basis-variation studies, it was concluded that multi-reference direct-CI calculations (MRDCI) using CASSCF MOs and/or natural orbitals (NOs) from a smaller CISD calculation, gave results close to full CI. The computed dissociation energies, D e , for the ground and first excited state of He 2 + were 2.4670 (2.4659) eV and 17.2 (17.1) cm -1 , respectively, at the highest level [without and with CP correction for basis-set superposition errors (BSSE)] of calculation with an [11s8p3d1f] GTO contraction, in reasonably good agreement with previous calculations, and estimated correct values, where available. It is believed that the computed D e , and the energy surface for the first excited state should be reasonably accurate. However, for the ground state, the effects of multiple f functions and/or functions of higher angular momentum have not been investigated owing to limitation of the available computing resources. This is probably the only weakness is the present study. (Author)

Studies of surface states in zinc oxide nanopowders

Science.gov (United States)

Peters, Raul Mugabe

The surface of ZnO semiconductor nanosystems is a key performance-defining factor in numerous applications. In this work we present experimental results for the surface defect-related properties of ZnO nanoscale systems. Surface photovoltage spectroscopy was used to determine the defect level energies within the band gap, the conduction vs. valence band nature of the defect-related transitions, and to probe key dynamic parameters of the surface on a number of commercially available ZnO nanopowders. In our experimental setup, surface photovoltage characterization is conducted in high vacuum in tandem with in situ oxygen remote plasma treatments. Surface photovoltage investigations of the as-received and plasma-processed samples revealed a number of common spectral features related to surface states. Furthermore, we observed significant plasma-induced changes in the surface defect properties. Ex situ positron annihilation and photoluminescence measurements were performed on the studied samples and correlated with surface photovoltage results. The average positron lifetimes were found to be substantially longer than in a bulk single crystalline sample, which is consistent with the model of grains with defect-rich surface and subsurface layers. Compression of the powders into pellets yielded reduction of the average positron lifetimes. Surface photovoltage, positron annihilation, and photoluminescence spectra consistently showed sample-to-sample differences due to the variation in the overall quality of the nanopowders, which partially obscures observation of the scaling effects. However, the results demonstrated that our approach is efficient in detecting specific surface states in nanoscale ZnO specimens and in elucidating their nature.

Modeling Enzymatic Transition States by Force Field Methods

DEFF Research Database (Denmark)

Hansen, Mikkel Bo; Jensen, Hans Jørgen Aagaard; Jensen, Frank

2009-01-01

The SEAM method, which models a transition structure as a minimum on the seam of two diabatic surfaces represented by force field functions, has been used to generate 20 transition structures for the decarboxylation of orotidine by the orotidine-5'-monophosphate decarboxylase enzyme. The dependence...... of the TS geometry on the flexibility of the system has been probed by fixing layers of atoms around the active site and using increasingly larger nonbonded cutoffs. The variability over the 20 structures is found to decrease as the system is made more flexible. Relative energies have been calculated...... by various electronic structure methods, where part of the enzyme is represented by a force field description and the effects of the solvent are represented by a continuum model. The relative energies vary by several hundreds of kJ/mol between the transition structures, and tests showed that a large part...

Energy transition. Between reform and revolution

International Nuclear Information System (INIS)

Laville, Bettina

2014-07-01

The author comments the content of the French bill project on energy transition. She first discusses the meaning of this concept of energy transition which can be perceived as an evolution, a transformation, a progressive change, rather than a revolution. She recalls the original debate between those who wanted to preserve nuclear energy because it does not produce CO 2 emissions, and those who wanted a more radical change of the energy system. In this respect, she outlines and comments the main statements made by the French President on these issues, and indicates the main measures defined in the bill project regarding the reduction of greenhouse gas emission, the increase of the share of renewable energies, a decrease of the share of nuclear in power production, and a reduction of energy consumption. Then, she discusses how this transition is to be financed, proposes an assessment and a discussion of the skills and shortcomings of the bill project. She notably states that the main shortcoming is the lack of strong objectives regarding the reduction of emissions by transports, and the development of inter-modality. She also regrets the disappearance of the regional public service of energy efficiency, the fact that electricity consumption is not capped. Because of that, it's not that sure that the reduction of greenhouse gas emission by a factor 4 in 2050 with respect to 1990 will be reached. In the next parts, the author discusses the issue of the ecologic tax policy, outlines the importance of being exemplary within the perspective of the 2015 Conference on Climate (COP21)

Kramers-Kronig transform for the surface energy loss function

International Nuclear Information System (INIS)

Tan, G.L.; DeNoyer, L.K.; French, R.H.; Guittet, M.J.; Gautier-Soyer, M.

2005-01-01

A new pair of Kramers-Kronig (KK) dispersion relationships for the transformation of surface energy loss function Im[-1/(ε + 1)] has been proposed. The validity of the new surface KK transform is confirmed, using both a Lorentz oscillator model and the surface energy loss functions determined from the experimental complex dielectric function of SrTiO 3 and tungsten metal. The interband transition strength spectra (J cv ) have been derived either directly from the original complex dielectric function or from the derived dielectric function obtained from the KK transform of the surface energy loss function. The original J cv trace and post-J cv trace overlapped together for the three modes, indicating that the new surface Kramers-Kronig dispersion relationship is valid for the surface energy loss function

Probing the transition state for nucleic acid hybridization using phi-value analysis.

Science.gov (United States)

Kim, Jandi; Shin, Jong-Shik

2010-04-27

Genetic regulation by noncoding RNA elements such as microRNA and small interfering RNA (siRNA) involves hybridization of a short single-stranded RNA with a complementary segment in a target mRNA. The physical basis of the hybridization process between the structured nucleic acids is not well understood primarily because of the lack of information about the transition-state structure. Here we use transition-state theory, inspired by phi-value analysis in protein folding studies, to provide quantitative analysis of the relationship between changes in the secondary structure stability and the activation free energy. Time course monitoring of the hybridization reaction was performed under pseudo-steady-state conditions using a single fluorophore. The phi-value analysis indicates that the native secondary structure remains intact in the transition state. The nativelike transition state was confirmed via examination of the salt dependence of the hybridization kinetics, indicating that the number of sodium ions associated with the transition state was not substantially affected by changes in the native secondary structure. These results propose that hybridization between structured nucleic acids undergoes a transition state leading to formation of a nucleation complex and then is followed by sequential displacement of preexisting base pairings involving successive small energy barriers. The proposed mechanism might provide new insight into physical processes during small RNA-mediated gene silencing, which is essential to selection of a target mRNA segment for siRNA design.

Quantifying the limits of transition state theory in enzymatic catalysis.

Science.gov (United States)

Zinovjev, Kirill; Tuñón, Iñaki

2017-11-21

While being one of the most popular reaction rate theories, the applicability of transition state theory to the study of enzymatic reactions has been often challenged. The complex dynamic nature of the protein environment raised the question about the validity of the nonrecrossing hypothesis, a cornerstone in this theory. We present a computational strategy to quantify the error associated to transition state theory from the number of recrossings observed at the equicommittor, which is the best possible dividing surface. Application of a direct multidimensional transition state optimization to the hydride transfer step in human dihydrofolate reductase shows that both the participation of the protein degrees of freedom in the reaction coordinate and the error associated to the nonrecrossing hypothesis are small. Thus, the use of transition state theory, even with simplified reaction coordinates, provides a good theoretical framework for the study of enzymatic catalysis. Copyright © 2017 the Author(s). Published by PNAS.

Determination of Surface Properties of Liquid Transition Metals

International Nuclear Information System (INIS)

Korkmaz, S. D.

2008-01-01

Certain surface properties of liquid simple metals are reported. Using the expression derived by Gosh and coworkers we investigated the surface entropy of liquid transition metals namely Fe, Co and Ni. We have also computed surface tensions of the metals concerned. The pair distribution functions are calculated from the solution of Ornstein-Zernike integral equation with Rogers-Young closure using the individual version of the electron-ion potential proposed by Fioalhais and coworkers which was originally developed for solid state. The predicted values of surface tension and surface entropy are in very good agreement with available experimental data. The present study results show that the expression derived by Gosh and coworkers is very useful for the surface entropy by using Fioalhais pseudopotential and Rogers-Young closure

Surface energy of very neutron rich nuclei

CERN Document Server

Von Groote, H

1976-01-01

For a microscopic model calculation of the nuclear surface-energy coefficient sigma the surface energy is defined as the energy loss of an uncharged, semiinfinite (inhomogeneous) two-component system compared to an infinite (homogeneous) system with the same particle asymmetry delta . Using the Thomas-Fermi model the calculations are performed for a series of systems with increasing delta , starting from symmetric matter ( delta =0) and extending beyond the drip line of the neutrons, until the system undergoes a phase transition to a homogeneous system. The results for the surface energy as well as for the neutron skin and for the surface diffuseness are compared to the macroscopic approach of the Droplet Model (DM), which turns out to be a good approximation for small asymmetries typical for the region of the valley of beta -stability. For larger asymmetries, close to the drip lines, terms of higher order than contained in the DM approach are no longer negligible. Beyond the drip lines the pressure of the ou...

Research for the energy transition. The organization of the energy systems

International Nuclear Information System (INIS)

2017-01-01

The volume on research for the energy transition includes contributions to the FVEE annual meeting 2016 concerning the following issues: status and perspectives of the energy transition, key technologies for the energy transition, political boundary conditions, development trends in photovoltaics, components for the energy supply (wind energy, hydrogen technologies, smart bioenergy concept, contribution of the geosphere), grids and storage systems for the energy transition, research network renewable energies.

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

Science.gov (United States)

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

1992-04-01

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

Variational Transition State Theory

Energy Technology Data Exchange (ETDEWEB)

Truhlar, Donald G. [Univ. of Minnesota, Minneapolis, MN (United States)

2016-09-29

This is the final report on a project involving the development and applications of variational transition state theory. This project involved the development of variational transition state theory for gas-phase reactions, including optimized multidimensional tunneling contributions and the application of this theory to gas-phase reactions with a special emphasis on developing reaction rate theory in directions that are important for applications to combustion. The development of variational transition state theory with optimized multidimensional tunneling as a useful computational tool for combustion kinetics involved eight objectives.

Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment

Science.gov (United States)

Pratihar, Subha; Ma, Xinyou; Xie, Jing; Scott, Rebecca; Gao, Eric; Ruscic, Branko; Aquino, Adelia J. A.; Setser, Donald W.; Hase, William L.

2017-10-01

Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH3CN → HF + CH2CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. The experiments were performed at 300 K, and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F⋯HCH2CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH2CN and then trapping in the CH2CN⋯HF post-reaction potential energy well of ˜10 kcal/mol with respect to the HF + CH2CN products. In contrast to this IRC, five different trajectory types were observed: the majority proceeded by direct H-atom transfer and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH2CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. Simulations with an anharmonic zero-point energy constraint gave product distributions for relative translation, HF rotation, HF vibration, CH2CN rotation, and CH2CN vibration as 5%, 11%, 60%, 7%, and 16%, respectively. In contrast, the experimental energy partitioning percentages to HF rotation and vibration are 6% and 41%. Comparisons are made between the current simulation and those for other F + H-atom abstraction reactions. The simulation product energy partitioning and HF vibrational population for F + CH3CN → HF + CH2CN

Ab initio calculation of transition state normal mode properties and rate constants for the H(T)+CH4(CD4) abstraction and exchange reactions

International Nuclear Information System (INIS)

Schatz, G.C.; Walch, S.P.; Wagner, A.F.

1980-01-01

We present ab initio (GVB--POL--CI) calculations for enough of the region about the abstraction and exchange saddle points for H(T)+CH 4 (CD 4 ) to perform a full normal mode analysis of the transition states. The resulting normal mode frequencies are compared to four other published surfaces: an ab initio UHF--SCF calculation by Carsky and Zahradnik, a semiempirical surface by Raff, and two semiempirical surfaces by Kurylo, Hollinden, and Timmons. Significant quantitative and qualitative differences exist between the POL--CI results and those of the other surfaces. Transition state theory rate constants and vibrationally adiabatic reaction threshold energies were computed for all surfaces and compared to available experimental values. For abstraction, the POL--CI rates are in good agreement with experimental rates and in better agreement than are the rates of any of the other surfaces. For exchange, uncertainties in the experimental values and in the importance of vibrationally nonadiabatic effects cloud the comparison of theory to experiment. Tentative conclusions are that the POL--CI barrier is too low by several kcal. Unless vibrationaly nonadiabatic effects are severe, the POL--CI surface is still in better agreement with experiment than are the other surfaces. The rates for a simple 3-atom transition state theory model (where CH 3 is treated as an atom) are compared to the rates for the full 6-atom model. The kinetic energy coupling of reaction coordinate modes to methyl group modes is identified as being of primary importance in determining the accuracy of the 3-atom model for this system. Substantial coupling in abstraction, but not exchange, causes the model to fail for abstraction but succeed for exchange

The 'Energy transition' generation

International Nuclear Information System (INIS)

Bedossa, Bastien; Boutignon, Gregoire; Sivy, Corentin; Bercault, Florian; Cage, Agathe; Mahammedi-Bouzina, Mehdi; Potton, Gregoire

2015-11-01

The 'Cartes sur table' think tank aims at leveraging the opinion of young French people (from 20 to 35 years old) politically leaning to the left, in order to let them become actors in French debates, such as the one on the energy transition policy for a 'green growth'. This paper explains the origins and the context of the energy transition policy (the dangers of nuclear power, the high potential of renewable energies, etc.), how to finance the energy transition policy, how to promote energy transition in the daily life (notably in transports and through the struggle against wastage), create a Europe of energy, and so on

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

Science.gov (United States)

Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

2012-11-13

The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.

Which role for the nuclear in the energy transition?

International Nuclear Information System (INIS)

Ramade, Francois

2013-05-01

After having outlined the almost unavoidable character of energy transition, the author shows that a combination of nuclear and renewable energies is the single possibility to maintain a sufficient level of energy production while avoiding a major climate change. He states that the decision to shut down the Fessenheim plant is not a good start for the debate on energy transition. He outlines that the risks evoked to justify this closure are not realistic. He discusses the technical and economic consequences of this closure, how Fessenheim could then be replaced in terms of energy supply. He discusses the relationship between employment on the one side, and nuclear or renewable energies on the other side. He briefly comments the German situation, outlines that nuclear energy is an alternative to the exhaustion of fossil hydrocarbon resources. He finally addresses the issue of definition of the energy mix

Driving spin transition at interface: Role of adsorption configurations

Science.gov (United States)

Zhang, Yachao

2018-01-01

A clear insight into the electrical manipulation of molecular spins at interface is crucial to the design of molecule-based spintronic devices. Here we report on the electrically driven spin transition in manganocene physisorbed on a metallic surface in two different adsorption configurations predicted by ab initio techniques, including a Hubbard-U correction at the manganese site and accounting for the long-range van der Waals interactions. We show that the application of an electric field at the interface induces a high-spin to low-spin transition in the flat-lying manganocene, while it could hardly alter the high-spin ground state of the standing-up molecule. This phenomenon cannot be explained by either the molecule-metal charge transfer or the local electron correlation effects. We demonstrate a linear dependence of the intra-molecular spin-state splitting on the energy difference between crystal-field splitting and on-site Coulomb repulsion. After considering the molecule-surface binding energy shifts upon spin transition, we reproduce the obtained spin-state energetics. We find that the configuration-dependent responses of the spin-transition originate from the binding energy shifts instead of the variation of the local ligand field. Through these analyses, we obtain an intuitive understanding of the effects of molecule-surface contact on spin-crossover under electrical bias.

The bill project on energy transition: what will happen to renewable energies

International Nuclear Information System (INIS)

Darson, Alice

2015-01-01

The author comments and discusses the content of the French bill project on energy transition, and the controversies on this bill project within the French Parliament. She addresses the objectives of the bill project (share of renewable energies, case of overseas territories), the issue of building construction and renovation, the issue of transports (fleet size, electric vehicles, use of renewable energy), the development of renewable energies (notably for overseas territories, issue of mandatory purchase, issue of connection), the simplification and clarification of procedures, and the possibility for citizen, enterprises, territories and State to act together

Investigation of static and dynamic wetting transitions of UV responsive tunable wetting surfaces

International Nuclear Information System (INIS)

Pant, Reeta; Singha, Subhash; Bandyopadhyay, Aritra; Khare, Krishnacharya

2014-01-01

Ultraviolet (UV) radiation responsive surfaces, with tunable wetting properties, are fabricated by spin casting polystyrene/titania nanocomposite dispersion in tetrahydrofuran on silicon substrates. The prepared samples are found hydrophilic due to the presence of the water miscible solvent. Upon annealing, as the solvent evaporates, samples become superhydrophobic due to presence of hydrophobic polystyrene and formation of nano and micro scale surface roughness due to titania nanoparticles. Effect of different annealing temperatures and time on resulting wettability is investigated. Photocatalytic property of titania is exploited to make transition from superhydrophobic to hydrophilic state upon UV exposure. Subsequently, upon annealing again at elevated temperatures for sufficient time, the UV exposed hydrophilic samples recover their superhydrophobicity showing transition from hydrophilic to superhydrophobic state. Detailed static and dynamic study of these reversible transitions, between superhydrophobic and hydrophilic states, due to UV exposure and annealing is presented in this article.

Computed potential energy surfaces for chemical reactions

Science.gov (United States)

Walch, Stephen P.

1988-01-01

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

Energy transition and phasing out nuclear

International Nuclear Information System (INIS)

Laponche, Bernard

2013-05-01

In the first part of this report, the author outlines and comments the need of an energy transition in the world: overview of world challenges (world energy consumption and its constraints, a necessary energy transition, new actors and new responsibilities), and describes the German example of an energy transition policy. In the second part, he presents and discusses the main reasons for phasing out nuclear: description of a nuclear plant operation (fission and chain reaction, heat production, production of radioactive elements, how to stop a nuclear reactor), safety and risk issues (protection arrangements, risk and consequence of a nuclear accident), issue of radioactive wastes, relationship between civil techniques and proliferation of nuclear weapons. In a third part, the author proposes an overview of the energy issue in France: final energy consumption, electricity production and consumption, primary energy consumption, characteristics of the French energy system (oil dependency, electricity consumption, and high share of nuclear energy in electricity production). In a last part, the author addresses the issue of energy transition in a perspective of phasing out nuclear: presentation of the Negawatt scenario, assessments made by Global Chance, main programmes of energy transition

Low energy level density and surface instabilities in heavy transition nuclei

International Nuclear Information System (INIS)

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

1975-01-01

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

Continuous solid-state phase transitions in energy storage materials with orientational disorder – Computational and experimental approach

International Nuclear Information System (INIS)

Singh, Harpreet; Talekar, Anjali; Chien, Wen-Ming; Shi, Renhai; Chandra, Dhanesh; Mishra, Amrita; Tirumala, Muralidhar; Nelson, Daryl J.

2015-01-01

We report on TES (thermal energy storage) in new CT (continuous phase transitions) in multicomponent tetrahederally configured (orientationally disordered) crystals of NPG-neopentylglycol-C 5 H 12 O 2 , PG-pentaglycerine-C 5 H 12 O 3 , and PE-pentaerythritol-C 5 H 12 O 4 . This discovery is applicable in thermal energy storage in many systems which do not require conventional isothermal first-order phase transition energy storage. The above compounds exhibit polymorphs of orientationally disordered phases in which O–H…O bond rotation around the C–C bond stores significant amount of energy; for example, in PE 41.26 kJ/mol are absorbed isothermally during solid–solid transitions. In this paper we show, anisothermal continuous phase transitions (CT), due to compositional changes with changes in temperature, associated with a measurable amount of energy, not reported earlier. The correlation of phase stability regions in pseudo-binaries, calculated from ternary NPG–PG–PE phase diagrams, is validated by experimental ternary DSC (differential scanning calorimetry) and in-situ x-ray diffraction data. We established equations for determining the CT in a temperature range, and their respective enthalpies of transitions for any composition of the ternaries. Thermodynamic calculations of the Gibbs energies of the solution phases are modeled as substitutional solid solutions, in which the excess Gibbs energies are expressed by the Redlich–Kister–Muggianu polynomial. There is excellent agreement between the experimental and CALPHAD calculated data. - Highlights: • Continuous phase transition (CT) thermal energy storage in organic ternary system. • Anisothermal temperature ramping leads to CT transitions as per lever rule. • Orientationally disordered phases store energy in O–H…O bond rotation/oscillation. • Validated calculated data with measured thermodynamic properties in ternary system. • Used CALPHAD methodology to calculate Gibbs energies of

French people, energy transition, and energy savings. IFOP for Energie Perspective

International Nuclear Information System (INIS)

Fourquet, Jerome; Chasles-Parot, Marion

2014-10-01

After a presentation of the adopted methodology, this report presents under the form of tables, and comments the results of a survey performed on the perception and relationship French people have on and with energy transition and energy savings. Different aspects have been addressed and assessed by this survey: confidence in local authorities, recognition of energy transition, sensitivity of the issue of energy transition, an example of a local authority communication about energy issues, notoriety of subsidies and primes awarded by the local authority for energy-related works, assessment of well-being in housing, housing occupation status, intention to perform energy-related renovation works in the housing, choice between a large national group or a local company to perform these works

Two-Dimensional Wetting Transition Modeling with the Potts Model

Science.gov (United States)

Lopes, Daisiane M.; Mombach, José C. M.

2017-12-01

A droplet of a liquid deposited on a surface structured in pillars may have two states of wetting: (1) Cassie-Baxter (CB), the liquid remains on top of the pillars, also known as heterogeneous wetting, or (2) Wenzel, the liquid fills completely the cavities of the surface, also known as homogeneous wetting. Studies show that between these two states, there is an energy barrier that, when overcome, results in the transition of states. The transition can be achieved by changes in geometry parameters of the surface, by vibrations of the surface or by evaporation of the liquid. In this paper, we present a comparison of two-dimensional simulations of the Cassie-Wenzel transition on pillar-structured surfaces using the cellular Potts model (CPM) with studies performed by Shahraz et al. In our work, we determine a transition diagram by varying the surface parameters such as the interpillar distance ( G) and the pillar height ( H). Our results were compared to those obtained by Shahraz et al. obtaining good agreement.

Which energy transition for France?

International Nuclear Information System (INIS)

Criqui, Patrick

2014-01-01

While recalling the five main objectives of the French bill project for energy transition, the author proposes some critical reflections. He notices that economic, political and financial means to reach the expected decrease of energy consumption are not sufficient. He notably comments the content of the various retained scenarios, discusses and explains the fact that there will always be a gap between the expected optimal energy efficiency and the obtained results: economic actors are not ready to make the required investments, France lacks of a culture of territorial energy governance, and a way of paying the produced carbon emissions is missing. He discusses the introduction of a carbon tax. He states that the Efficiency scenario seems difficult to be reached and briefly discusses the associated consequences. He finally outlines that the nuclear issue is not clearly addressed, either in the Ademe's scenario or by the bill project

Electron spectroscopy of nanodiamond surface states

Energy Technology Data Exchange (ETDEWEB)

Belobrov, P.I.; Bursill, L.A.; Maslakov, K.I.; Dementjev, A.P

2003-06-15

Electronic states of nanodiamond (ND) were investigated by PEELS, XPS and CKVV Auger spectra. Parallel electron energy loss spectra (PEELS) show that the electrons inside of ND particles are sp{sup 3} hybridized but there is a surface layer containing distinct hybridized states. The CKVV Auger spectra imply that the HOMO of the ND surface has a shift of 2.5 eV from natural diamond levels of {sigma}{sub p} up to the Fermi level. Hydrogen (H) treatment of natural diamond surface produces a chemical state indistinguishable from that of ND surfaces using CKVV. The ND electronic structure forms {sigma}{sub s}{sup 1}{sigma}{sub p}{sup 2}{pi}{sup 1} surface states without overlapping of {pi}-levels. Surface electronic states, including surface plasmons, as well as phonon-related electronic states of the ND surface are also interesting and may also be important for field emission mechanisms from the nanostructured diamond surface.

Exotic topological insulator states and topological phase transitions in Sb2Se3-Bi2Se3 heterostructures

KAUST Repository

Zhang, Qianfan

2012-03-27

Topological insulator is a new state of matter attracting tremendous interest due to its gapless linear dispersion and spin momentum locking topological states located near the surface. Heterostructures, which have traditionally been powerful in controlling the electronic properties of semiconductor devices, are interesting for topological insulators. Here, we studied the spatial distribution of the topological state in Sb 2Se 3-Bi 2Se 3 heterostructures by first-principle simulation and discovered that an exotic topological state exists. Surprisingly, the state migrates from the nontrivial Bi 2Se 3 into the trivial Sb 2Se 3 region and spreads across the entire Sb 2Se 3 slab, extending beyond the concept of "surface" state while preserving all of the topological surface state characteristics. This unusual topological state arises from the coupling between different materials and the modification of electronic structure near Fermi energy. Our study demonstrates that heterostructures can open up opportunities for controlling the real-space distribution of the topological state and inducing quantum phase transitions between topologically trivial and nontrivial states. © 2012 American Chemical Society.

Macroeconomic models and energy transition

International Nuclear Information System (INIS)

Douillard, Pierre; Le Hir, Boris; Epaulard, Anne

2016-02-01

As a new policy for energy transition has just been adopted, several questions emerge about the best way to reduce CO 2 emissions, about policies which enable this reduction, and about their costs and opportunities. This note discusses the contribution macro-economic models may have in this respect, notably in the definition of policies which trigger behaviour changes, and those which support energy transition. The authors first discuss the stakes of the assessment of energy transition, and then describe macro-economic models which can be used for such an assessment, give and comment some results of simulations performed for France by using four of these models (Mesange, Numesis, ThreeME, and Imaclim-R France). The authors finally draw lessons about the way to use these models and to interpret their results within the frame of energy transition

To put an end to received ideas on Energy transition in Germany

International Nuclear Information System (INIS)

2014-01-01

This publication reviews and criticises some received ideas or myths about energy transition in Germany. These received ideas state that this energy transition is only based on phasing out nuclear (whereas it is a comprehensive political project which goes beyond this phasing out and the development of renewable energies, notably with a high objective in terms of greenhouse gas emissions), that the development of renewable energies resulted in a strong increase of household energy bills (whereas German households tend to consume less energy), that Germany had to rely on coal and give up its objectives in the struggle of climate change (whereas renewable energies, not coal, replaced nuclear energy, and coal in fact replaced gas which became too expensive), that the German economy can face energy transition when French economy cannot (whereas the German energy transition is designed to be a benefit for the German economy), and that the money of German consumers was only used to enrich Chinese photovoltaic array manufacturers (whereas 4/5 of the installation added value is created on the German territory)

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

Science.gov (United States)

Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

2010-06-07

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

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

Science.gov (United States)

Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

2010-06-01

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

A Framework for Supporting Organizational Transition Processes Towards Sustainable Energy Systems

Science.gov (United States)

Buch, Rajesh

Economic development over the last century has driven a tripling of the world's population, a twenty-fold increase in fossil fuel consumption, and a tripling of traditional biomass consumption. The associated broad income and wealth inequities are retaining over 2 billion people in poverty. Adding to this, fossil fuel combustion is impacting the environment across spatial and temporal scales and the cost of energy is outpacing all other variable costs for most industries. With 60% of world energy delivered in 2008 consumed by the commercial and industrial sector, the fragmented and disparate energy-related decision making within organizations are largely responsible for the inefficient and impacting use of energy resources. The global transition towards sustainable development will require the collective efforts of national, regional, and local governments, institutions, the private sector, and a well-informed public. The leadership role in this transition could be provided by private and public sector organizations, by way of sustainability-oriented organizations, cultures, and infrastructure. The diversity in literature exemplifies the developing nature of sustainability science, with most sustainability assessment approaches and frameworks lacking transformational characteristics, tending to focus on analytical methods. In general, some shortfalls in sustainability assessment processes include lack of: · thorough stakeholder participation in systems and stakeholder mapping, · participatory envisioning of future sustainable states, · normative aggregation of results to provide an overall measure of sustainability, and · influence within strategic decision-making processes. Specific to energy sustainability assessments, while some authors aggregate results to provide overall sustainability scores, assessments have focused solely on energy supply scenarios, while including the deficits discussed above. This paper presents a framework for supporting

The law on energy transition for a green growth

International Nuclear Information System (INIS)

Signoret, Stephane

2015-01-01

This article presents the main issues addressed by the French law on energy transition for a green growth. Thus, it evokes its main objectives and how they can be reached (notably through a control of energy demand, a wider carbon share in taxes), gives an overview of measures related to building renovation, to the development of clean transports (priority to less polluting transport modes, energy efficiency and renewable energy in transports, reduction of greenhouse gas and pollutant emissions, plan for air quality), to the struggle against wastage and to the promotion of circular economy, to the promotion of renewable energies, to the reinforcement of nuclear safety and citizen information, to the simplification and clarification of procedures, to making citizens, enterprises and State able to act together (through governance tools, the steering of electricity production, energy transition in territories, specific measures for non-interconnected areas)

Scenarios for a urban energy transition. Actors, regulations, technologies

International Nuclear Information System (INIS)

Debizet, Gilles; Blanco, Sylvie; Buclet, Nicolas; Forest, Fabrice; Gauthier, Caroline; La Branche, Stephane; Menanteau, Philippe; Schneuwly, Patrice; Tabourdeau, Antoine

2016-01-01

Cities concentrate populations, consumptions, levers of actions, and are places of various experiments for energy transition. This book aims at giving an overview of possible scenarios of development of renewable energies in urban context. It is based on interviews of actors of the energy, building and urban planning sectors by researchers in town planning, management, technology, political and economic sciences. The authors examine what would occur if large companies would manage entire quarters, if local authorities would supervise production and supply, if the State would take control of all fields of action again, or if consumer cooperatives would exchange energy and pool productions. In its different chapters, the book presents four scenarios of energy coordination in urban context by 2040, discuss energy transition in urban spaces, discuss the perspectives of evolution towards more autonomous cities and quarters from an energetic point of view, and discuss business models and urban energetic innovations

A new contribution of the SFEN to the bill project on energy transition

International Nuclear Information System (INIS)

2014-01-01

In a first part, this document presents the main opinions of the SFEN on energy transition for a green economic growth, based on six axis: priority to the decrease of carbonated energies, lifetime extension of nuclear power plants as the most competitive low carbon solution, a good and responsible management or recycling, packaging and storage techniques in the nuclear sector, efforts in nuclear research, the nuclear sector as a lever to finance energy transition. In a second part, the SFEN states its opinion on the various aspects and elements of the bill project on energy transition

Philosophical explorations on energy transition

NARCIS (Netherlands)

Geerts, Robert-Jan

2017-01-01

This dissertation explores energy transition from a philosophical perspective. It puts forward the thesis that energy production and consumption are so intimately intertwined with society that the transition towards a sustainable alternative will involve more than simply implementing novel

How Parallel Are Excited State Potential Energy Surfaces from Time-Independent and Time-Dependent DFT? A BODIPY Dye Case Study.

Science.gov (United States)

Komoto, Keenan T; Kowalczyk, Tim

2016-10-06

To support the development and characterization of chromophores with targeted photophysical properties, excited-state electronic structure calculations should rapidly and accurately predict how derivatization of a chromophore will affect its excitation and emission energies. This paper examines whether a time-independent excited-state density functional theory (DFT) approach meets this need through a case study of BODIPY chromophore photophysics. A restricted open-shell Kohn-Sham (ROKS) treatment of the S 1 excited state of BODIPY dyes is contrasted with linear-response time-dependent density functional theory (TDDFT). Vertical excitation energies predicted by the two approaches are remarkably different due to overestimation by TDDFT and underestimation by ROKS relative to experiment. Overall, ROKS with a standard hybrid functional provides the more accurate description of the S 1 excited state of BODIPY dyes, but excitation energies computed by the two methods are strongly correlated. The two approaches also make similar predictions of shifts in the excitation energy upon functionalization of the chromophore. TDDFT and ROKS models of the S 1 potential energy surface are then examined in detail for a representative BODIPY dye through molecular dynamics sampling on both model surfaces. We identify the most significant differences in the sampled surfaces and analyze these differences along selected normal modes. Differences between ROKS and TDDFT descriptions of the S 1 potential energy surface for this BODIPY derivative highlight the continuing need for validation of widely used approximations in excited state DFT through experimental benchmarking and comparison to ab initio reference data.

How can we ensure the energy transition? Comment assurer la transition energetique?

Energy Technology Data Exchange (ETDEWEB)

Rojey, Alexandre

2007-07-01

With a continuously growing energy demand, the present energy model is clearly unsustainable due to the decline of fossil fuel resources and the risks of climate change A transition towards a sustainable model is therefore needed. However, there are no immediate alternatives leading to a sharp reduction in the use of fossil fuels, which are expected to maintain a major role for many years. The energy transition will therefore require a long time period The risks of climate change will require urgent measures and the 'carbon transition' has to be achieved more rapidly than the energy transition itself. A whole set of solutions will be needed in the technical but also economic and regulatory areas, for achieving a successful transition: energy conservation, diversification of energy . sources, reduction of the carbon content of the energy mix, CO{sub 2}, capture and storage. Hybrid options will be favoured. The paper describes the main features of the upcoming transition and the actions which are required. (auth)

Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals.

Science.gov (United States)

Nandi, Prithwish Kumar; Valsakumar, M C; Chandra, Sharat; Sahu, H K; Sundar, C S

2010-09-01

We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare the relative performance of local density approximation (LDA) and generalized gradient approximation (GGA) for predicting such physical properties for these metals. We also make a relative study between two different flavors of GGA exchange correlation functional, namely PW91 and PBE. These calculations show that there is a discrepancy between DFT calculations and experimental data. In order to understand this discrepancy in the calculation of vacancy formation energy, we introduce a correction for the surface intrinsic error corresponding to an exchange correlation functional using the scheme implemented by Mattsson et al (2006 Phys. Rev. B 73 195123) and compare the effectiveness of the correction scheme for Al and the 3d transition metals.

State-Transition-Aware Spilling Heuristic for MLC STT-RAM-Based Registers

Directory of Open Access Journals (Sweden)

Yuanhui Ni

2017-01-01

Full Text Available Multilevel Cell Spin-Transfer Torque Random Access Memory (MLC STT-RAM is a promising nonvolatile memory technology to build registers for its natural immunity to electromagnetic radiation in rad-hard space environment. Unlike traditional SRAM-based registers, MLC STT-RAM exhibits unbalanced write state transitions due to the fact that the magnetization directions of hard and soft domains cannot be flipped independently. This feature leads to nonuniform costs of write states in terms of latency and energy. However, current SRAM-targeting register allocations do not have a clear understanding of the impact of the different write state-transition costs. As a result, those approaches heuristically select variables to be spilled without considering the spilling priority imposed by MLC STT-RAM. Aiming to address this limitation, this paper proposes a state-transition-aware spilling cost minimization (SSCM policy, to save power when MLC STT-RAM is employed in register design. Specifically, the spilling cost model is first constructed according to the linear combination of different state-transition frequencies. Directed by the proposed cost model, the compiler picks up spilling candidates to achieve lower power and higher performance. Experimental results show that the proposed SSCM technique can save energy by 19.4% and improve the lifetime by 23.2% of MLC STT-RAM-based register design.

A parametric finite element method for solid-state dewetting problems with anisotropic surface energies

Science.gov (United States)

Bao, Weizhu; Jiang, Wei; Wang, Yan; Zhao, Quan

2017-02-01

We propose an efficient and accurate parametric finite element method (PFEM) for solving sharp-interface continuum models for solid-state dewetting of thin films with anisotropic surface energies. The governing equations of the sharp-interface models belong to a new type of high-order (4th- or 6th-order) geometric evolution partial differential equations about open curve/surface interface tracking problems which include anisotropic surface diffusion flow and contact line migration. Compared to the traditional methods (e.g., marker-particle methods), the proposed PFEM not only has very good accuracy, but also poses very mild restrictions on the numerical stability, and thus it has significant advantages for solving this type of open curve evolution problems with applications in the simulation of solid-state dewetting. Extensive numerical results are reported to demonstrate the accuracy and high efficiency of the proposed PFEM.

Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

DEFF Research Database (Denmark)

Jones, Glenn; Studt, Felix; Abild-Pedersen, Frank

2011-01-01

for AHx-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfaces. A number of potential applications are discussed. We apply the model to the dehydrogenation of ethane over pure...

Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

Directory of Open Access Journals (Sweden)

Ashraf Khademzadeh

2014-01-01

Full Text Available The mechanism of S+O4 (D2h reaction has been investigated at the B3LYP/6-311+G(3df and CCSD levels on the singlet potential energy surface. One stable complex has been found for the S+O4 (D2h reaction, IN1, on the singlet potential energy surface. For the title reaction, we obtained four kinds of products at the B3LYP level, which have enough thermodynamic stability. The results reveal that the product P3 is spontaneous and exothermic with −188.042 and −179.147 kcal/mol in Gibbs free energy and enthalpy of reaction, respectively. Because P1 adduct is produced after passing two low energy level transition states, kinetically, it is the most favorable adduct in the 1S+1O4 (D2h atmospheric reactions.

Surface energy and work function of elemental metals

DEFF Research Database (Denmark)

Skriver, Hans Lomholt; Rosengaard, N. M.

1992-01-01

and noble metals, as derived from the surface tension of liquid metals. In addition, they give work functions which agree with the limited experimental data obtained from single crystals to within 15%, and explain the smooth behavior of the experimental work functions of polycrystalline samples......We have performed an ab initio study of the surface energy and the work function for six close-packed surfaces of 40 elemental metals by means of a Green’s-function technique, based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations. The results...... are in excellent agreement with a recent full-potential, all-electron, slab-supercell calculation of surface energies and work functions for the 4d metals. The present calculations explain the trend exhibited by the surface energies of the alkali, alkaline earth, divalent rare-earth, 3d, 4d, and 5d transition...

High current density ion beam obtained by a transition to a highly focused state in extremely low-energy region

Energy Technology Data Exchange (ETDEWEB)

Hirano, Y., E-mail: y.hirano@aist.go.jp, E-mail: hirano.yoichi@phys.cst.nihon-u.ac.jp [Innovative Plasma Processing Group, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); College of Science and Technologies, Nihon University, Chiyodaku, Tokyo 101-0897 (Japan); Kiyama, S.; Koguchi, H. [Innovative Plasma Processing Group, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Fujiwara, Y.; Sakakita, H. [Innovative Plasma Processing Group, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Department of Engineering Mechanics and Energy, University of Tsukuba, Ibaraki 305-8577 (Japan)

2015-11-15

A high current density (≈3 mA/cm{sup 2}) hydrogen ion beam source operating in an extremely low-energy region (E{sub ib} ≈ 150–200 eV) has been realized by using a transition to a highly focused state, where the beam is extracted from the ion source chamber through three concave electrodes with nominal focal lengths of ≈350 mm. The transition occurs when the beam energy exceeds a threshold value between 145 and 170 eV. Low-level hysteresis is observed in the transition when E{sub ib} is being reduced. The radial profiles of the ion beam current density and the low temperature ion current density can be obtained separately using a Faraday cup with a grid in front. The measured profiles confirm that more than a half of the extracted beam ions reaches the target plate with a good focusing profile with a full width at half maximum of ≈3 cm. Estimation of the particle balances in beam ions, the slow ions, and the electrons indicates the possibility that the secondary electron emission from the target plate and electron impact ionization of hydrogen may play roles as particle sources in this extremely low-energy beam after the compensation of beam ion space charge.

Glass transition near the free surface studied by synchrotron radiation

Energy Technology Data Exchange (ETDEWEB)

Sikorski, M.

2008-06-15

A comprehensive picture of the glass transition near the liquid/vapor interface of the model organic glass former dibutyl phthalate is presented in this work. Several surface-sensitive techniques using x-ray synchrotron radiation were applied to investigate the static and dynamic aspects of the formation of the glassy state from the supercooled liquid. The amorphous nature of dibutyl phthalate close to the free surface was confirmed by grazing incidence X-ray diffraction studies. Results from X-ray reflectivity measurements indicate a uniform electron density distribution close to the interface excluding the possibility of surface freezing down to 175 K. Dynamics on sub-{mu}m length-scales at the surface was studied with coherent synchrotron radiation via x-ray photon correlation spectroscopy. From the analysis of the dispersion relation of the surface modes, viscoelastic properties of the dibutyl phthalate are deduced. The Kelvin-Voigt model of viscoelastic media was found to describe well the properties of the liquid/vapor interface below room temperature. The data show that the viscosity at the interface matches the values reported for bulk dibutyl phthalate. The scaled relaxation rate at the surface agrees with the bulk data above 210 K. Upon approaching the glass transition temperature the free surface was observed to relax considerably faster close to the liquid/vapor interface than in bulk. The concept of higher relaxation rate at the free surface is also supported by the results of the quasielastic nuclear forward scattering experiment, during which dynamics on molecular length scales around the calorimetric glass transition temperature is studied. The data were analyzed using mode-coupling theory of the glass transition and the model of the liquid(glass)/vapor interface, predicting inhomogeneous dynamics near the surface. The quasielastic nuclear forward scattering data can be explained when the molecular mobility is assumed to decrease with the increasing

Glass transition near the free surface studied by synchrotron radiation

International Nuclear Information System (INIS)

Sikorski, M.

2008-06-01

A comprehensive picture of the glass transition near the liquid/vapor interface of the model organic glass former dibutyl phthalate is presented in this work. Several surface-sensitive techniques using x-ray synchrotron radiation were applied to investigate the static and dynamic aspects of the formation of the glassy state from the supercooled liquid. The amorphous nature of dibutyl phthalate close to the free surface was confirmed by grazing incidence X-ray diffraction studies. Results from X-ray reflectivity measurements indicate a uniform electron density distribution close to the interface excluding the possibility of surface freezing down to 175 K. Dynamics on sub-μm length-scales at the surface was studied with coherent synchrotron radiation via x-ray photon correlation spectroscopy. From the analysis of the dispersion relation of the surface modes, viscoelastic properties of the dibutyl phthalate are deduced. The Kelvin-Voigt model of viscoelastic media was found to describe well the properties of the liquid/vapor interface below room temperature. The data show that the viscosity at the interface matches the values reported for bulk dibutyl phthalate. The scaled relaxation rate at the surface agrees with the bulk data above 210 K. Upon approaching the glass transition temperature the free surface was observed to relax considerably faster close to the liquid/vapor interface than in bulk. The concept of higher relaxation rate at the free surface is also supported by the results of the quasielastic nuclear forward scattering experiment, during which dynamics on molecular length scales around the calorimetric glass transition temperature is studied. The data were analyzed using mode-coupling theory of the glass transition and the model of the liquid(glass)/vapor interface, predicting inhomogeneous dynamics near the surface. The quasielastic nuclear forward scattering data can be explained when the molecular mobility is assumed to decrease with the increasing

Surface Relaxation and Electronic States of Pt(111) Surface with Varying Slab Thickness

International Nuclear Information System (INIS)

Kaushal, Ashok K.; Mullick, Shanta; Ahluwalia, P. K.

2011-01-01

Surface relaxation and electronic DOS's of Pt(111) surface have been studied with varying slab thickness using ab-initio SIESTA method. We found the expansion in the top layer and contraction in the subsurface layers of Pt(111) surface. Our results match with the experimental results. Also observing electronic density of states we found that as we increase the thickness of slab, the PDOS of Pt(111) surface goes towards the bulk density of states and Fermi energy shifts towards the bulk fermi energy.

Large impact of reorganization energy on photovoltaic conversion due to interfacial charge-transfer transitions.

Science.gov (United States)

Fujisawa, Jun-ichi

2015-05-14

Interfacial charge-transfer (ICT) transitions are expected to be a novel charge-separation mechanism for efficient photovoltaic conversion featuring one-step charge separation without energy loss. Photovoltaic conversion due to ICT transitions has been investigated using several TiO2-organic hybrid materials that show organic-to-inorganic ICT transitions in the visible region. In applications of ICT transitions to photovoltaic conversion, there is a significant problem that rapid carrier recombination is caused by organic-inorganic electronic coupling that is necessary for the ICT transitions. In order to solve this problem, in this work, I have theoretically studied light-to-current conversions due to the ICT transitions on the basis of the Marcus theory with density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. An apparent correlation between the reported incident photon-to-current conversion efficiencies (IPCE) and calculated reorganization energies was clearly found, in which the IPCE increases with decreasing the reorganization energy consistent with the Marcus theory in the inverted region. This activation-energy dependence was systematically explained by the equation formulated by the Marcus theory based on a simple excited-state kinetic scheme. This result indicates that the reduction of the reorganization energy can suppress the carrier recombination and enhance the IPCE. The reorganization energy is predominantly governed by the structural change in the chemical-adsorption moiety between the ground and ICT excited states. This work provides crucial knowledge for efficient photovoltaic conversion due to ICT transitions.

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

Energy Technology Data Exchange (ETDEWEB)

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

2005-04-15

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

Quantum beats from the coherent interaction of hole states with surface state in near-surface quantum well

Energy Technology Data Exchange (ETDEWEB)

Khan, Salahuddin; Jayabalan, J., E-mail: jjaya@rrcat.gov.in; Chari, Rama; Pal, Suparna [Laser Physics Applications Section, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India); Porwal, Sanjay; Sharma, Tarun Kumar; Oak, S. M. [Semiconductor Physics and Devices Lab., Solid State Laser Division, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India)

2014-08-18

We report tunneling assisted beating of carriers in a near-surface single GaAsP/AlGaAs quantum well using transient reflectivity measurement. The observed damped oscillating signal has a period of 120 ± 6 fs which corresponds to the energy difference between lh1 and hh2 hole states in the quantum well. Comparing the transient reflectivity signal at different photon energies and with a buried quantum well sample, we show that the beating is caused by the coherent coupling between surface state and the hole states (lh1 and hh2) in the near-surface quantum well. The dependence of decay of coherence of these tunneling carriers on the excitation fluence is also reported. This observation on the coherent tunneling of carrier is important for future quantum device applications.

Quantum beats from the coherent interaction of hole states with surface state in near-surface quantum well

International Nuclear Information System (INIS)

Khan, Salahuddin; Jayabalan, J.; Chari, Rama; Pal, Suparna; Porwal, Sanjay; Sharma, Tarun Kumar; Oak, S. M.

2014-01-01

We report tunneling assisted beating of carriers in a near-surface single GaAsP/AlGaAs quantum well using transient reflectivity measurement. The observed damped oscillating signal has a period of 120 ± 6 fs which corresponds to the energy difference between lh1 and hh2 hole states in the quantum well. Comparing the transient reflectivity signal at different photon energies and with a buried quantum well sample, we show that the beating is caused by the coherent coupling between surface state and the hole states (lh1 and hh2) in the near-surface quantum well. The dependence of decay of coherence of these tunneling carriers on the excitation fluence is also reported. This observation on the coherent tunneling of carrier is important for future quantum device applications.

The role of hydrocarbons in energy transition

International Nuclear Information System (INIS)

2015-11-01

This publication presents some reflections and statements as well as data regarding the role of hydrocarbons in energy production and consumption, in order to better highlight the role hydrocarbons may have in energy transition. It outlines the still very important share of oil in primary and final energy, and more particularly in transports, and that, despite the development of other energies, an energy transition is always very slow. It discusses the perspectives for hydrocarbon reserves and production of oil and natural gas. It outlines that oil remains the most important energy for mobility, the benefits of conventional fuels, and that distribution infrastructures must be preserved and developed. It discusses the evolution of the economic situation of the refining activity (more particularly its margin). It outlines the high contribution of oil industry to economic activity and employment in France, discusses the French energy taxing policy and environmental taxing policy, discusses the issue of security of energy supply (with its different components: exploration-production, refining, logistics and depots, distribution and station network). It discusses the possible role shale hydrocarbons may have in the future. For each issue, the position and opinion of the UFIP (the French Union of oil industries) is stated. The second part of the document proposes a Power Point presentation with several figures and data on these issues

An Institutional Approach to Understanding Energy Transitions

Science.gov (United States)

Koster, Auriane Magdalena

Energy is a central concern of sustainability because how we produce and consume energy affects society, economy, and the environment. Sustainability scientists are interested in energy transitions away from fossil fuels because they are nonrenewable, increasingly expensive, have adverse health effects, and may be the main driver of climate change. They see an opportunity for developing countries to avoid the negative consequences fossil-fuel-based energy systems, and also to increase resilience, by leap-frogging-over the centralized energy grid systems that dominate the developed world. Energy transitions pose both challenges and opportunities. Obstacles to transitions include 1) an existing, centralized, complex energy-grid system, whose function is invisible to most users, 2) coordination and collective-action problems that are path dependent, and 3) difficulty in scaling up RE technologies. Because energy transitions rely on technological and social innovations, I am interested in how institutional factors can be leveraged to surmount these obstacles. The overarching question that underlies my research is: What constellation of institutional, biophysical, and social factors are essential for an energy transition? My objective is to derive a set of "design principles," that I term institutional drivers, for energy transitions analogous to Ostrom's institutional design principles. My dissertation research will analyze energy transitions using two approaches: applying the Institutional Analysis and Development Framework and a comparative case study analysis comprised of both primary and secondary sources. This dissertation includes: 1) an analysis of the world's energy portfolio; 2) a case study analysis of five countries; 3) a description of the institutional factors likely to promote a transition to renewable-energy use; and 4) an in-depth case study of Thailand's progress in replacing nonrenewable energy sources with renewable energy sources. My research will

Effect of structural modulation and thickness of a graphene overlayer on the binding energy of the Rashba-type surface state of Ir(111)

International Nuclear Information System (INIS)

Sánchez-Barriga, J; Marchenko, D; Rader, O; Varykhalov, A; Bihlmayer, G; Wortmann, D

2013-01-01

The Ir(111) surface is known to host a surface state with a giant spin–orbit splitting due to the Rashba effect. This surface state is stable even in air when Ir is protected with an epitaxial graphene overlayer. In the present paper, we reveal an effect allowing one to tune the binding energy of this spin-split surface state up and down and demonstrate the practical application of this effect by two different approaches. The first approach is related to a decoration of the moiré pattern of single-layer graphene on Ir(111) by self-assembled nanoclusters of different compositions. The clusters locally pin graphene to the Ir substrate and enhance the amplitude of its structural corrugation, which, in turn, leads to an increase in the surface state binding energy. The second approach is related to the synthesis of few-layer graphene on Ir(111) by segregation of carbon. Additional graphene layers induce a shift of the Ir surface state towards lower binding energies and bring it almost to the Fermi level. Based on density functional calculations performed for the graphene/Ir(111) system, we show that in both cases the effect causing the binding energy shifts is intimately related to the distance between graphene and the Ir surface, which is subject to change due to deposition of clusters or by increasing the amount of graphene overlayers. In contrast, the observed spin–orbit splitting of the Ir(111) surface state remains remarkably robust and constant in all cases. Our theoretical analysis reveals that such stability can be explained by the localization properties of the Ir surface state that is a deep surface resonance. (paper)

Mid-point review of the German energy transition

International Nuclear Information System (INIS)

Lauer, H.; Safa, H.; Guidez, J.

2017-01-01

The result of the 2015 review of the German energy transition is lukewarm. First: generating 20 % of the electricity production through wind power and solar energy appears to be very costly in Germany. Secondly there is practically no effect on the reduction of CO_2 releases as coal has been re-introduced to play the role of nuclear energy which was carbon-free to counter-balance the intermittency of renewable energies. Thirdly a necessity to keep all thermal plants ready to operate in order to cope with the intermittency of renewable energies as no adequate means of energy storage is available, appears to be a luxury that only Germany can afford. And fourthly, the cost of electric power for households and small enterprises is all the higher as the government economic policy is to spare German electro-intensive industry. One of the side effects of the German energy transition policy is to disturb the European market of electricity when favourable climate conditions make green electricity very abundant. In this situation electricity prices drop sharply and can even become negative while green electricity is always paid to the producer at a steady price guaranteed by the state. (A.C.)

The OPECST and the energy transition

International Nuclear Information System (INIS)

Le Deaut, Jean-Yves

2014-01-01

The OPECST is the French Parliamentary Office of Assessment of Scientific and Technological Choices. It has been created in 1983. Its activities and operational modality are presented. The next part comments OPECST activities related to energy transition, evokes some reports published on different topics: the future of the nuclear sector, the perspectives of non conventional hydrocarbons, the possibilities of the use of hydrogen for energy storage. Several aspects are notably addressed: the technical conditions to be met for a successful energy transition, the role of nuclear energy in energy transition, the extension of nuclear reactor service lifetime, the opinion of the OPECST on some prospective scenarios (ADEME and Negawatt). The improvement of buildings thermal insulation is commented as a major element in energy transition, but the complexity of regulations and problems for investors are outlined, as well as the cost of renovation for households

Household transitions to energy efficient lighting

International Nuclear Information System (INIS)

Mills, Bradford; Schleich, Joachim

2014-01-01

New energy efficient lighting technologies can significantly reduce household electricity consumption, but adoption has been slow. A unique dataset of German households is used in this paper to examine the factors associated with the replacement of old incandescent lamps (ILs) with new energy efficient compact fluorescent lamps (CFLs) and light emitting diodes (LEDs). The ‘rebound’ effect of increased lamp luminosity in the transition to energy efficient bulbs is analyzed jointly with the replacement decision to account for household self-selection in bulb-type choice. Results indicate that the EU ban on ILs accelerated the pace of transition to CFLs and LEDs, while storage of bulbs significantly dampened the speed of the transition. Higher lighting needs and bulb attributes like energy efficiency, environmental friendliness, and durability spur IL replacement with CFLs or LEDs. Electricity gains from new energy efficient lighting are mitigated by 23% and 47% increases in luminosity for CFL and LED replacements, respectively. Model results suggest that taking the replacement bulb from storage and higher levels of education dampen the magnitude of these luminosity rebounds in IL to CFL transitions. - Highlights: • EU ban on ILs has fostered transitions to energy efficient lighting • Energy efficient, environmentally friendly, and durable lighting preferences make CFL and LED transitions more likely • Indicators of greater lighting needs are associated with higher propensities to replace ILs with CFLs and LEDs • For residential lighting, the rebound effect manifests itself through increases in luminosity • In IL to CLF transitions luminosity increases are lower with higher levels of education

Energy systems in transition

International Nuclear Information System (INIS)

Haefele, W.

1989-01-01

The principal point of the author was to discuss energy systems (ES) in transition, transition addresses the next 10-25 years, and strategy of the transition. He considers different scenarios of future development of ES. Further he presents considerations elaborated during the last years on the concept of novel horizontally integrated ES which gives promise to be at least an approximation to the desired object of no emissions. The main ideas of the concept are: to decompose and thereby clean all the primary inputs before they are brought to combustion; to develop a network combining all the primary inputs to an integrated supply structure of high absorption, buffer, and storage capacity that resembles in some way the supply and utility functions of the well established electric grid but completes it at best on the basis of mass flows; to achieve a high flexibility in supplying the final energy. The author considers the long run perspective of hydrogen, solar, and nuclear energy with respect to alternative energy sources. 6 refs, 24 figs

State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface.

Science.gov (United States)

Li, Anyang; Guo, Hua; Sun, Zhigang; Kłos, Jacek; Alexander, Millard H

2013-10-07

The state-to-state reaction dynamics of the title reaction is investigated on the ground electronic state potential energy surface using two quantum dynamical methods. The results obtained using the Chebyshev real wave packet method are in excellent agreement with those obtained using the time-independent method, except at low translational energies. It is shown that this exothermic hydrogen abstraction reaction is direct, resulting in a strong back-scattered bias in the product angular distribution. The HF product is highly excited internally. Agreement with available experimental data is only qualitative. We discuss several possible causes of disagreement with experiment.

What determines transitions between energy- and moisture-limited evaporative regimes?

Science.gov (United States)

Haghighi, E.; Gianotti, D.; Akbar, R.; Salvucci, G.; Entekhabi, D.

2017-12-01

The relationship between evaporative fraction (EF) and soil moisture (SM) has traditionally been used in atmospheric and land-surface modeling communities to determine the strength of land-atmosphere coupling in the context of the dominant evaporative regime (energy- or moisture-limited). However, recent field observations reveal that EF-SM relationship is not unique and could vary substantially with surface and/or meteorological conditions. This implies that conventional EF-SM relationships (exclusive of surface and meteorological conditions) are embedded in more complex dependencies and that in fact it is a multi-dimensional function. To fill the fundamental knowledge gaps on the important role of varying surface and meteorological conditions not accounted for by the traditional evaporative regime conceptualization, we propose a generalized EF framework using a mechanistic pore-scale model for evaporation and energy partitioning over drying soil surfaces. Nonlinear interactions among the components of the surface energy balance are reflected in a critical SM that marks the onset of transition between energy- and moisture-limited evaporative regimes. The new generalized EF framework enables physically based estimates of the critical SM, and provides new insights into the origin of land surface EF partitioning linked to meteorological input data and the evolution of land surface temperature during surface drying that affect the relative efficiency of surface energy balance components. Our results offer new opportunities to advance predictive capabilities quantifying land-atmosphere coupling for a wide range of present and projected meteorological input data.

Electric monopole transitions from low energy excitations in nuclei

CERN Document Server

Wood, J L; De Coster, C; Heyde, Kris L G

1999-01-01

Electric monopole (E0) properties are studied across the entire nuclear mass surface. Besides an introductory discussion of various model results (shell model, geometric vibrational and rotational models, algebraic models), we point out that many of the largest E0 transition strengths, $\\rho^2$(E0), are associated with shape mixing. We discuss in detail the manifestation of E0 transitions and present extensive data for~: single-closed shell nuclei, vibrational nuclei, well-deformed nuclei, nuclei that exhibit sudden ground-state changes, and nuclei that exhibit shape coexistence and intruder states. We also give attention to light nuclei, odd-A nuclei, and illustrate a suggested relation between $\\rho^2$(E0) and isotopic shifts.

Energy transitions research: Insights and cautionary tales

International Nuclear Information System (INIS)

Grubler, Arnulf

2012-01-01

This short essay first reviews the pioneers of energy transition research both in terms of data as well as theories. Three major insights that have emerged from this nascent research fields are summarized highlighting the importance of energy end-use and services, the lengthy process of transitions, as well as the patterns that characterize successful scale up of technologies and industries that drive historical energy transitions. The essay concludes with cautionary notes also derived from historical experience. In order to trigger a next energy transition policies and innovation efforts need to be persistent and continuous, aligned, as well as balanced. It is argued that current policy frameworks in place invariably do not meet these criteria and need to change in order to successfully trigger a next energy transition towards sustainability. - Highlights: ► Includes the first literature review of early energy transition research. ► Summarizes three major research findings from the literature. ► Reviews policy implications of recent case studies of energy technology innovation. ► Argues that current policy frameworks are deficient in view of above lessons.

Thermodynamic free energy methods to investigate shape transitions in bilayer membranes.

Science.gov (United States)

Ramakrishnan, N; Tourdot, Richard W; Radhakrishnan, Ravi

2016-06-01

The conformational free energy landscape of a system is a fundamental thermodynamic quantity of importance particularly in the study of soft matter and biological systems, in which the entropic contributions play a dominant role. While computational methods to delineate the free energy landscape are routinely used to analyze the relative stability of conformational states, to determine phase boundaries, and to compute ligand-receptor binding energies its use in problems involving the cell membrane is limited. Here, we present an overview of four different free energy methods to study morphological transitions in bilayer membranes, induced either by the action of curvature remodeling proteins or due to the application of external forces. Using a triangulated surface as a model for the cell membrane and using the framework of dynamical triangulation Monte Carlo, we have focused on the methods of Widom insertion, thermodynamic integration, Bennett acceptance scheme, and umbrella sampling and weighted histogram analysis. We have demonstrated how these methods can be employed in a variety of problems involving the cell membrane. Specifically, we have shown that the chemical potential, computed using Widom insertion, and the relative free energies, computed using thermodynamic integration and Bennett acceptance method, are excellent measures to study the transition from curvature sensing to curvature inducing behavior of membrane associated proteins. The umbrella sampling and WHAM analysis has been used to study the thermodynamics of tether formation in cell membranes and the quantitative predictions of the computational model are in excellent agreement with experimental measurements. Furthermore, we also present a method based on WHAM and thermodynamic integration to handle problems related to end-point-catastrophe that are common in most free energy methods.

Surface-bound states in nanodiamonds

Science.gov (United States)

Han, Peng; Antonov, Denis; Wrachtrup, Jörg; Bester, Gabriel

2017-05-01

We show via ab initio calculations and an electrostatic model that the notoriously low, but positive, electron affinity of bulk diamond becomes negative for hydrogen passivated nanodiamonds and argue that this peculiar situation (type-II offset with a vacuum level at nearly midgap) and the three further conditions: (i) a surface dipole with positive charge on the outside layer, (ii) a spherical symmetry, and (iii) a dielectric mismatch at the surface, results in the emergence of a peculiar type of surface state localized just outside the nanodiamond. These states are referred to as "surface-bound states" and have consequently a strong environmental sensitivity. These type of states should exist in any nanostructure with negative electron affinity. We further quantify the band offsets of different type of nanostructures as well as the exciton binding energy and contrast the results with results for "conventional" silicon quantum dots.

Transition? What transition? : Changing energy systems in an increasingly carbon constrained world

NARCIS (Netherlands)

Mc Cahery, J.A.; Lopez de Silanes, Florencio; de Roode, Alexander

2014-01-01

Energy transitions have been taking place continuously since the Industrial Revolution. These transitions primarily involve national energy mixes. In general, countries keep moving up the energy ladder, meaning that they integrate larger and larger proportions of specialized fuels into their energy

Restructuring energy systems for sustainability? Energy transition policy in the Netherlands

International Nuclear Information System (INIS)

Kern, Florian; Smith, Adrian

2008-01-01

Increasingly, researchers and policy makers are confronting the challenge of restructuring energy systems into more sustainable forms. A 'transition management' model, and its adoption in the Netherlands, is attracting attention. Starting from the socio-technical multi-level theory that informs 'transition management', we analyse the 'energy transition' project carried out by the Dutch Ministry of Economic Affairs. Despite considerable achievements, their approach risks capture by the incumbent energy regime, thereby undermining original policy ambitions for structural innovation of the energy system. This experience presents generic dilemmas for transitions approaches

Nuclear energy - A label for the financial sector: 'Energy transition and climate'

International Nuclear Information System (INIS)

Faudon, Valerie; Jouette, Isabelle; Le Ngoc, Boris

2015-01-01

This publication states the opinion of the SFEN (the French Society of Nuclear Energy) about the project proposed by the French Ministry of Ecology for the creation of a label named 'Energy transition and climate' for the financial sector. Such a label aims at mobilising a part of savings for the benefit of energy and ecology transition, and at bringing the French ecological expertise at the European level. In this document, the SFEN expresses its surprise that labels will not be awarded to activities related to the nuclear sector whereas, as it is herein commented and outlined, nuclear energy is a low-carbon energy, and meets environmental and social requirements associated with the label (preservation of air quality, optimisation of the water resource by nuclear plants, strict regulation and controls of releases made by nuclear installations, management of the uranium resource, measures of protection of biodiversity about nuclear sites, exemplary governance and dialogue on environmental and social issues with the public)

Classical generalized transition-state theory. Application to a collinear reaction with two saddle points

International Nuclear Information System (INIS)

Garrett, B.C.; Truhlar, D.G.; Grev, R.S.

1981-01-01

Accurate classical dynamical fixed-energy reaction probabilities and fixed-temperature rate constants are calculated for the collinear reaction H + FH on a low-barrier model potential energy surface. The calculations cover energies from 0.1 to 100 kcal/mol above threshold and temperatures of 100 to 10,000 K. The accurate results are used to test five approximate theories: conventional transition-state theory (TST), canonical variational theory (CVT), improved canonical variational theory (ICVT), microcanonical variational theory (μVT), and the unified statistical model (US). The first four of these theories involve a single dividing surface in phase space, and the US theory involves three dividing surfaces. The tests are particularly interesting because the potential energy surface has two identical saddle points. At temperatures from 100 to 2000 K, the μVt is the most accurate theory, with errors in the range 11 to 14%; for temperatures from 2000 to 10,000 K, the US theory is the most successful, with errors in the range 3 to 14%. Over the whole range, a factor of 100 in temperature, both theories have errors of 35% or less. Even TST has errors of 47% or less over the whole factor-of-100 temperature range. Although the US model should become exact at threshold for this system, it already underestimates the reaction probability by a factor of 0.64 at 0.1 kcal/mol above threshold. TST and μVT agree with each other within 12% up to an energy 13 kcal/mol above the saddle point energy. 3 figures, 2 tables

Analysis of the free-energy surface of proteins from reversible folding simulations.

Directory of Open Access Journals (Sweden)

Lucy R Allen

2009-07-01

Full Text Available Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical lambda-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins.

Energy transition. Consequences for Baden-Wuerttemberg; Energiewende. Implikationen fuer Baden-Wuerttemberg

Energy Technology Data Exchange (ETDEWEB)

NONE

2012-05-15

The Baden-Wuerttemberg Sustainability Committee (Nachhaltigkeitsbeirat Baden-Wuerttemberg, NBBW) is an independent scientific committee of 11 experts that acts in an advisory function for the state government on its way to sustainable and environment-friendly development; it accompanies the implementation and updating of the environmental plan for Baden-Wuerttemberg (Umweltplan Baden-Wuerttemberg) that was issued in December 2000. At regular intervals, the NBBW checks inhowfar the goals defined in the environmental plan have been reached and issues recommendations for better implementation. The energy transition involves particular challenges for Baden-Wuerttemberg because of the state's specific power supply structure. About 50 percent of the power supply in this German state is generated from nuclear energy. If this is to be replaced by renewable energy sources (which currently have a 17 percent share in total power generation), considerable investments are required in terms of power plants, power grids, and power storage facilities. In this publication, the NBBW advises the state government on how this can be achieved. While the NBBW supports the energy transition, it attempts to ensure that all consequences and side effects of the necessary measures will be taken into account, and that negative effects will be avoided or counteracted whenever and wherever possible.

Surface technology is essential for transition to a hydrogen-based energy system

DEFF Research Database (Denmark)

Nielsen, L. P.; Leisner, P.; Møller, P.

2018-01-01

The importance of advanced surface technology for the success of the ongoing energy turnaround in Germany has recently been discussed in this journal. The purpose of the present article is to add views based on the conditions valid for the Nordic region.......The importance of advanced surface technology for the success of the ongoing energy turnaround in Germany has recently been discussed in this journal. The purpose of the present article is to add views based on the conditions valid for the Nordic region....

Surface energies of metals in both liquid and solid states

International Nuclear Information System (INIS)

Aqra, Fathi; Ayyad, Ahmed

2011-01-01

Although during the last years one has seen a number of systematic studies of the surface energies of metals, the aim and the scientific meaning of this research is to establish a simple and a straightforward theoretical model to calculate accurately the mechanical and the thermodynamic properties of metal surfaces due to their important application in materials processes and in the understanding of a wide range of surface phenomena. Through extensive theoretical calculations of the surface tension of most of the liquid metals, we found that the fraction of broken bonds in liquid metals (f) is constant which is equal to 0.287. Using our estimated f value, the surface tension (γ m ), surface energy (γ SV ), surface excess entropy (-dγ/dT), surface excess enthalpy (H s ), coefficient of thermal expansion (α m and α b ), sound velocity (c m ) and its temperature coefficient (-dc/dT) have been calculated for more than sixty metals. The results of the calculated quantities agree well with available experimental data.

Energy transition in France

International Nuclear Information System (INIS)

Grandjean, Alain

2014-01-01

After having recalled the main issues and stakes addressed by the French national debate on energy transition (strategic stakes, priority to a reduction of French energy consumption, options for the evolution of the French energy mix), the author comments the possible evolution of energy prices and of the energy taxing policy (evolution of oil prices, carbon price). In a second part, the author addresses the issue of financing of building and housing renovation. He shows that this operation cannot be only based on financial markets which are not efficient. This means that a public intervention is required, and different solutions are then possible. Some of them seem difficult to implement (creation of money by the central Bank, creation of a public bank which could lend money to private actors), and some others need to be further examined (creation of a financing company for energy transition, use of national savings, simplified circuits for a financing of local projects by local savings, and so on)

Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory.

Science.gov (United States)

Plötner, Jürgen; Tozer, David J; Dreuw, Andreas

2010-08-10

Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree-Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies.

Optimal control of transitions between nonequilibrium steady states.

Directory of Open Access Journals (Sweden)

Patrick R Zulkowski

Full Text Available Biological systems fundamentally exist out of equilibrium in order to preserve organized structures and processes. Many changing cellular conditions can be represented as transitions between nonequilibrium steady states, and organisms have an interest in optimizing such transitions. Using the Hatano-Sasa Y-value, we extend a recently developed geometrical framework for determining optimal protocols so that it can be applied to systems driven from nonequilibrium steady states. We calculate and numerically verify optimal protocols for a colloidal particle dragged through solution by a translating optical trap with two controllable parameters. We offer experimental predictions, specifically that optimal protocols are significantly less costly than naive ones. Optimal protocols similar to these may ultimately point to design principles for biological energy transduction systems and guide the design of artificial molecular machines.

Trajectory resolved analysis of LEIS energy spectra: Neutralization and surface structure

International Nuclear Information System (INIS)

Beikler, Robert; Taglauer, Edmund

2001-01-01

For a quantitative evaluation of low-energy ion scattering (LEIS) data with respect to surface composition and structure a detailed analysis of the energy spectra is required. This includes the identification of multiple scattering processes and the determination of ion survival probabilities. We analyzed scattered ion energy spectra by using the computer code MARLOWE for which we developed a new analysis routine that allows to record energy distributions in dependence of the number of projectile-target atom collisions, in dependence of the distance of closest approach, or in dependence of the scattering crystalline layer. This procedure also permits the determination of ion survival probabilities by applying simple collision-dependent neutralization models. Experimental energy spectra for various projectile (He + , Ne + , Na + ) and target (transition metals, oxides) combinations are well reproduced and quantitative results for ion survival probabilities are obtained. These are largely in agreement with results obtained for bimetallic crystal surfaces obtained in a different way. Such MARLOWE calculations are also useful for the identification of structure relevant processes. This is shown exemplarily for the reconstructed Au(1 1 0) surface including a possibility to determine the (1x2)→(1x1) transition temperature

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

International Nuclear Information System (INIS)

Han, Huixian; Li, Anyang; Guo, Hua

2014-01-01

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

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

Science.gov (United States)

Han, Huixian; Li, Anyang; Guo, Hua

2014-12-01

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

Energy transition: what is it all about?

International Nuclear Information System (INIS)

Grandjean, Alain

2013-01-01

Illustrated by many graphs, figures, maps and tables, this Power Point document presents the main issues related to energy and concerning citizens and consumers, proposes a definition of energy transition, identifies the main levers for energy transition and the main questions raised by the objectives of energy transition: energy efficiency and sobriety, trajectory to reach the energy mix, choices related to renewable energies and to energy technologies, costs and financing, governance. Other challenges are outlined and discussed: governance, energy mix, industrial policy, competitiveness and jobs, energy management, household energy consumption and poverty, climate and energy, supply safety and trade balance, health and environmental impacts, price, cost, taxing, financing and macro-economic consistency. For each of these challenges, facts are highlighted and problems to be solved are identified

Energy in transition: from the iron curtain to the European Union

Energy Technology Data Exchange (ETDEWEB)

Urge-Vorsatz, D.; Miladinova, G. [Central European University, Budapest (Hungary). Center for Poicy Studies; Paizs, L. [Hungarian Academy of Sciences, Budapest (Hungary). Institute of Economics

2006-10-15

The fall of communism left some of the most polluting and wasteful energy sectors of the World in Central and Eastern Europe (CEE). After 15 years of restructuring, eight of these countries have joined the European Union (EU), closing an era of economic transitions. What progress has been made in these countries in the field of energy from the perspective of sustainability? Has the transition agenda been completed, or do any of the socialist energy sector legacies prevail? The purpose of this paper is to review the period of economic transition in the energy sector, focusing on sustainability, in three selected CEE countries, and to use Russia as a comparison. First, the paper argues that at the core of the unsustainability of energy sectors at the end of the communist era were among the highest energy intensities in the world. Then, we identify the legacies of the centrally planned economy that contributed to these high-energy intensities. We outline a policy agenda for the transitions which addresses the identified legacies. Next, we look at the energy landscape at the end of the restructuring, and review the developments in energy intensities during the period of economic transitions. We conclude that, while energy and economic restructuring is very important to bring down the high-energy intensities of former communist countries, a sizeable gap remains in intensity levels between CEE countries and the old EU states. Therefore, economic and energy system reforms alone will not close the gap, and targeted policies and measures are needed to improve energy efficiency levels. Beyond a more serious governmental commitment, a concerted effort is needed from regulators, corporations, utilities, consumer organisations and the civil sector to catalyse the remaining progress to be made in combating the socialist legacy in the field of energy efficiency. (author)

Energy in transition: From the iron curtain to the European Union

International Nuclear Information System (INIS)

Urge-Vorsatz, Diana; Miladinova, Gergana; Paizs, Laszlo

2006-01-01

The fall of communism left some of the most polluting and wasteful energy sectors of the World in Central and Eastern Europe (CEE). After 15 years of restructuring, eight of these countries have joined the European Union (EU), closing an era of economic transitions. What progress has been made in these countries in the field of energy from the perspective of sustainability? Has the transition agenda been completed, or do any of the socialist energy sector legacies prevail? The purpose of this paper is to review the period of economic transition in the energy sector, focusing on sustainability, in three selected CEE countries, and to use Russia as a comparison. First, the paper argues that at the core of the unsustainability of energy sectors at the end of the communist era were among the highest energy intensities in the world. Then, we identify the legacies of the centrally planned economy that contributed to these high-energy intensities. We outline a policy agenda for the transitions which addresses the identified legacies. Next, we look at the energy landscape at the end of the restructuring, and review the developments in energy intensities during the period of economic transitions. We conclude that, while energy and economic restructuring is very important to bring down the high-energy intensities of former communist countries, a sizeable gap remains in intensity levels between CEE countries and the old EU states. Therefore, economic and energy system reforms alone will not close the gap, and targeted policies and measures are needed to improve energy efficiency levels. Beyond a more serious governmental commitment, a concerted effort is needed from regulators, corporations, utilities, consumer organisations and the civil sector to catalyse the remaining progress to be made in combating the socialist legacy in the field of energy efficiency

Negawatt manifesto - Making energy transition a success

International Nuclear Information System (INIS)

Salomon, Thierry; Jedliczka, Marc; Marignac, Yves; Hessel, Stephane; Lovins, Amory

2012-01-01

For ten years, the Negawatt association has taken a fresh look at our ways of consuming and producing energy. After the realisation of its 2011 scenario, the association has wished to complete this work with a reflexion full of ideas and operational measures and addressed to all citizens and to decision-makers. This manifesto describes with pedagogy and lucidity a possible and desirable path to get out of our energy and climate crises. Contents: 1 - Energy in crisis; 2 - Energy in its all forms; 3 - From the approach to the scenario: preparing the energy transition; 4 - Buildings and energy transition; 5 - Key-sectors of the transition: transports, industry and agriculture; 6 - Advent of renewable energies; 7 - From the nuclear twilight to the renewable dawn; 8 - Costs and benefits of the energy transition; 9 - The 'true value' of energy; 10 - From the status time to the action one. A series of 26 graphs summarizes the Negawatt approach. (J.S.)

Energy transition: which opportunities for the French industry?

International Nuclear Information System (INIS)

Bousson, Guillaume; Pouzeratte, Francois; Pierret, Christian; Bensasson, Bruno; Bouttes, Jean-Paul; Bouygues, Olivier; Durdilly, Robert; Geoffron, Patrice; Ladoucette, Philippe de; Lepercq, Thierry; Maillard, Dominique; Rosier, Philippe; Sauquet, Philippe

2014-05-01

Regulatory requirements introduced by the new policy of energy transition will force the French industry to look for alternatives to oil and coal. Within this context, this publication contains contributions proposed by industrial and academic experts which aim at discussing how the French industry can seize the opportunity of energy transition to strengthen itself. The authors discuss the issue of competitiveness, the role of de-carbonated electricity, the context of energy transition in France, the evolutions and transformations of the energy market. They also outline the lack of an energy vision in France, the role of the electricity grid as a vector of energy transition, and the fact that the debate on energy transition did not result in concrete solutions

The Nordic welfare model providing energy transition? A political geography approach to the EU RES directive

International Nuclear Information System (INIS)

Westholm, Erik; Beland Lindahl, Karin

2012-01-01

The EU Renewable Energy Strategy (RES) Directive requires that each member state obtain 20% of its energy supply from renewable sources by 2020. If fully implemented, this implies major changes in institutions, infrastructure, land use, and natural resource flows. This study applies a political geography perspective to explore the transition to renewable energy use in the heating and cooling segment of the Swedish energy system, 1980–2010. The Nordic welfare model, which developed mainly after the Second World War, required relatively uniform, standardized local and regional authorities functioning as implementation agents for national politics. Since 1980, the welfare orientation has gradually been complemented by competition politics promoting technological change, innovation, and entrepreneurship. This combination of welfare state organization and competition politics provided the dynamics necessary for energy transition, which occurred in a semi-public sphere of actors at various geographical scales. However, our analysis, suggest that this was partly an unintended policy outcome, since it was based on a welfare model with no significant energy aims. Our case study suggests that state organization plays a significant role, and that the EU RES Directive implementation will be uneven across Europe, reflecting various welfare models with different institutional pre-requisites for energy transition. - Highlights: ► We explore the energy transition in the heating/cooling sector in Sweden 1980–2000. ► The role of the state is studied from a political geography perspective. ► The changing welfare model offered the necessary institutional framework. ► Institutional arrangements stand out as central to explain the relative success. ► The use of renewables in EU member states will continue to vary significantly.

CAUSES: On the Role of Surface Energy Budget Errors to the Warm Surface Air Temperature Error Over the Central United States

Science.gov (United States)

Ma, H.-Y.; Klein, S. A.; Xie, S.; Zhang, C.; Tang, S.; Tang, Q.; Morcrette, C. J.; Van Weverberg, K.; Petch, J.; Ahlgrimm, M.; Berg, L. K.; Cheruy, F.; Cole, J.; Forbes, R.; Gustafson, W. I.; Huang, M.; Liu, Y.; Merryfield, W.; Qian, Y.; Roehrig, R.; Wang, Y.-C.

2018-03-01

Many weather forecast and climate models simulate warm surface air temperature (T2m) biases over midlatitude continents during the summertime, especially over the Great Plains. We present here one of a series of papers from a multimodel intercomparison project (CAUSES: Cloud Above the United States and Errors at the Surface), which aims to evaluate the role of cloud, radiation, and precipitation biases in contributing to the T2m bias using a short-term hindcast approach during the spring and summer of 2011. Observations are mainly from the Atmospheric Radiation Measurement Southern Great Plains sites. The present study examines the contributions of surface energy budget errors. All participating models simulate too much net shortwave and longwave fluxes at the surface but with no consistent mean bias sign in turbulent fluxes over the Central United States and Southern Great Plains. Nevertheless, biases in the net shortwave and downward longwave fluxes as well as surface evaporative fraction (EF) are contributors to T2m bias. Radiation biases are largely affected by cloud simulations, while EF bias is largely affected by soil moisture modulated by seasonal accumulated precipitation and evaporation. An approximate equation based upon the surface energy budget is derived to further quantify the magnitudes of radiation and EF contributions to T2m bias. Our analysis ascribes that a large EF underestimate is the dominant source of error in all models with a large positive temperature bias, whereas an EF overestimate compensates for an excess of absorbed shortwave radiation in nearly all the models with the smallest temperature bias.

Potential of forestry biomass for energy in economies in transition

International Nuclear Information System (INIS)

Apalovic, R.

1995-01-01

A rapid increase in the world's population, the gradual exhaustion of fossil fuels and serious ecological problems are making developed countries more attentive to the utilization of renewable energy sources, mainly biomass, which should form part of the global energy mix during the twenty-first century. The economies in transition have been experiencing a transformation of their political, economic and social systems and a modernization of their industry, including the energy industry. Energy supply in the transition economies is based on coal, oil, gas and nuclear power. Of the renewable sources, only hydroelectric power is utilized to any significant extent. The forest biomass resources of these economies are quantified in this paper. The economies in transition have a big potential for biomass from forestry and timber industry wastes and agricultural wastes that are not being utilized and could become a source of energy. So far, biomass is used as a source of energy in only small amounts in the wood and pulp industries and as fuelwood in forestry. The governments of some countries (the Czech Republic, Hungary and Slovakia) have energy plans through the year 2010 that aim to develop renewable energy sources. Economic, institutional, technical and other barriers to the development of renewable sources and their utilization are analysed in this paper and some remedies are proposed. In cooperation with countries such as Austria, Denmark, Sweden, Finland, the United States of America and others, which have achieved remarkable results in the utilization of biomass for energy, it would be possible for the transition economies to quickly develop the technological know-how needed to satisfy the demand for energy of approximately 350 million inhabitants. (author)

Energy transition in France and Germany

International Nuclear Information System (INIS)

Persem, Melanie

2014-01-01

This document presents some key figures and comparisons between the French and German energy plans: electricity mix, 2003-2013 evolution of installed power and of renewable electrical production, cost of energy transition (evolution of charges relative to contracts of renewable electricity purchasing agreement), 2004-2013 evolution employment in renewable energies industry, France-Germany power exchanges (France import balance of 9.8 TWh in 2013), electricity goals in the French and German energy transitions

Energy Transition Initiative: Islands Playbook (Book)

Energy Technology Data Exchange (ETDEWEB)

2015-01-01

The Island Energy Playbook (the Playbook) provides an action-oriented guide to successfully initiating, planning, and completing a transition to an energy system that primarily relies on local resources to eliminate a dependence on one or two imported fuels. It is intended to serve as a readily available framework that any community can adapt to organize its own energy transition effort.

Surface study of liquid 3He using surface state electrons

International Nuclear Information System (INIS)

Shirahama, K.; Ito, S.; Suto, H.; Kono, K.

1995-01-01

We have measured the mobility of surface state electrons (SSE) on liquid 3 He, μ 3 , aiming to study the elementary surface excitations of the Fermi liquid. A gradual increase of μ 3 below 300 mK is attributed to the scattering of electrons by ripplons. Ripplons do exist in 3 He down to 100 mK. We observe an abrupt decrease of μ 3 , due to the transition to the Wigner solid (WS). The dependences of the WS conductivity and mobility on temperature and magnetic field differ from the SSE behavior on liquid 4 He

Energy loss spectroscopy applied to surface studies

International Nuclear Information System (INIS)

Lecante, J.

1975-01-01

The analysis of energy losses suffered by slow electrons (5 eV to 300 eV) back-scattered by single crystal surfaces appears to be a powerful method for surfaces studies. The inelastic scattering of these slow electrons limits their escape depth to the surface region which is defined here. After a review of the basic excitation processes due to the interaction between electrons and surfaces (phonons, plasmons and electronic transitions) a brief discussion is given about the instruments needed for this electron spectroscopy. Finally some experimental results are listed and it is shown that the comparison of the results given by ELS with other surface sensitive methods such as UPS is very fruitful and new information can be obtained [fr

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

Science.gov (United States)

Bettens, Ryan P A

2003-01-15

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

Local energy governance in vermont: an analysis of energy system transition strategies and actor capacity

Science.gov (United States)

Rowse, Tarah

While global, national, and regional efforts to address climate and energy challenges remain essential, local governments and community groups are playing an increasingly stronger and vital role. As an active state in energy system policy, planning and innovation, Vermont offers a testing ground for research into energy governance at the local level. A baseline understanding of the energy planning and energy organizing activities initiated at the local level can support efforts to foster a transition to a sustainable energy system in Vermont. Following an inductive, applied and participatory approach, and grounded in the fields of sustainability transitions, energy planning, and community energy, this research project identifies conditions for change, including opportunities and challenges, within Vermont energy system decision-making and governance at the local level. The following questions are posed: What are the main opportunities and challenges for sustainable energy development at the town level? How are towns approaching energy planning? What are the triggers that will facilitate a faster transition to alternative energy systems, energy efficiency initiatives, and localized approaches? In an effort to answer these questions two studies were conducted: 1) an analysis of municipal energy plans, and 2) a survey of local energy actors. Study 1 examined Vermont energy planning at the state and local level through a review and comparison of 40 municipal plan energy chapters with the state 2011 Comprehensive Energy Plan. On average, municipal plans mentioned just over half of the 24 high-level strategies identified in the Comprehensive Energy Plan. Areas of strong and weak agreement were examined. Increased state and regional interaction with municipal energy planners would support more holistic and coordinated energy planning. The study concludes that while municipalities are keenly aware of the importance of education and partnerships, stronger policy mechanisms

Draft European resolution on energy transition within the European Union. Nr 597

International Nuclear Information System (INIS)

Michels, Thierry

2018-01-01

After references to European and international directives or agreements, this document aims at drawing up new flexible rules to promote energy transition within the EU. It therefore states the French National Assembly opinion on issues related to the reduction of European greenhouse emissions, the revision of the Carbon Emissions Trading Scheme, rules concerning the sharing of the burden to reduce these emissions in sectors not covered by the ETS, the revision of rules concerning energy efficiency and the energy performance of buildings, the revision of rules concerning renewable energies, the revision of rules in the electric power sector, the governance of the Union of energy, the revision of rules concerning the Agency of the Cooperation of Energy Regulators, the consideration of social impacts of energy transition, the Brexit, and the Paris agreement

Understanding of catalysis on early transition metal oxide-based catalysts through exploration of surface structure and chemistry during catalysis using in-situ approaches

Energy Technology Data Exchange (ETDEWEB)

Tao, Franklin [Univ. of Kansas, Lawrence, KS (United States). Dept. of Chemical and Petroleum Engineering. Dept. of Chemistry

2015-09-14

Two main categories of heterogeneous catalysts are metal and metal oxide which catalyze 80% chemical reactions at solid-gas and solid-liquid interfaces. Metal oxide catalysts are much more complicated than metal catalysts. The reason is that the cations of the metal atoms could exhibit a few different oxidation states on surface of the same catalyst particle such as Co₃O₄ or change of their oxidation states under different reactive environments. For a metal catalyst, there is only one oxidation state typically. In addition, surface of a metal oxide can be terminated with multiple surface functionalities including O atoms with different binding configurations and OH group. For metal, only metal atoms are exposed typically. Obviously, the complication of surface chemistry and structure of a metal oxide makes studies of surface of an oxide catalyst very challenging. Due to the complication of surface of a meal oxide, the electronic and geometric structures of surface of a metal oxide and the exposed species have received enormous attention since oxide catalysts catalyze at least 1/3 chemical reactions in chemical and energy industries. Understanding of catalytic reactions on early transition metal oxide-based catalysts is fundamentally intriguing and of great practical interest in energy- and environment-related catalysis. Exploration of surface chemistry of oxide-based catalysts at molecular level during catalysis has remained challenging though it is critical in deeply understanding catalysis on oxide-based catalysts and developing oxide-based catalysts with high activity and selectivity. Thus, the overall objective of this project is to explore surface chemistry and structure of early transition metal oxide-based catalysts through in-situ characterization of surface of catalysts, measurements of catalytic performances, and then build an intrinsic correlation of surface chemistry and structure with their catalytic performances in a few

Self-energies and the interactions of particles with surfaces

International Nuclear Information System (INIS)

Manson, J.R.; Ritchie, R.H.; Echenique, P.M.; Gras-Marti, A.

1987-01-01

We have in this paper reviewed the method of treating many-body problems by means of an effective interaction self-energy. We have developed an alternatvie approach to the self-energy which is simpler and more straight-forward than standard methods, and we have illustrated its use with two examples of a charge interacting with a metal surface. In each case the self-energy produces the classical image potential together with corrections due to quantum mechanical effects. This method has also been successfully applied to the problem of an atom interacting with a surface. Corrections to the Van der Waals dispersion force are obtained, and via the non-conservative imaginary parts to /summation//sub i/(z) we discuss transition rates and energy exchange. 14 refs., 1 fig

Theoretical expression of the internal conversion coefficient of a M1 transition between two atomic states

International Nuclear Information System (INIS)

Attallah, F.; Chemin, J.F.; Scheurer, J.N.; Karpeshin, F.; Harston, M.

1997-01-01

We have established a general relation for the expression of the internal conversion of an M 1 transition a 1s electronic state to an empty ns electronic bound state. Under the hypothesis that the density of the electron level ρ n satisfies the condition ρ n Γ >> 1 (where Γ is the total width of the excited atomic state) a calculation in the first order gives a relation for the internal conversion coefficient.This relation shows that the internal conversion coefficient takes a resonant character when the nuclear energy transition is smaller than the binding energy of the 1s electron. An application of this relation to an M 1 transition in the case of the ion 125 T e with a charge state Q = 45 and an 1s electron binding energy E B 45 = 35.581 KeV gives the value for the internal conversion coefficient R = 5.7

Pluri-annual energy programming - The Energy transition for green growth. Synthesis

International Nuclear Information System (INIS)

2016-01-01

The Energy Transition for Green Growth Act and its attendant action plans are designed to give France the means to make a more effective contribution to tackling climate change and reinforce its energy independence, while striking a better balance in its energy mix and creating jobs and business growth. This document summarizes the content of the Pluri-annual energy programming, which is the consistent action framework of the French energy transition: improving energy efficiency and reducing fossil fuels consumption, accelerating the development of renewable energy sources, maintaining a high-level of security of supply in the respect of environmental requirements, preparing tomorrow's energy system, developing clean mobility, taking account of the socio-economic issues of the energy transition and acting with the regions in this way

Hydraulic fracturing, energy transition and political engagement in the Netherlands

NARCIS (Netherlands)

Rasch, Elisabet Dueholm; Köhne, Michiel

2016-01-01

This paper analyses how citizens (re)define their relation to the state in the contestation of hydraulic fracturing in the Noordoostpolder (the Netherlands) in the context of energy transition. It approaches citizenship as the negotiations between governments and citizens about in-and exclusion

Macroscopic Quantum States and Quantum Phase Transition in the Dicke Model

International Nuclear Information System (INIS)

Lian Jin-Ling; Zhang Yuan-Wei; Liang Jiu-Qing

2012-01-01

The energy spectrum of Dicke Hamiltonians with and without the rotating wave approximation for an arbitrary atom number is obtained analytically by means of the variational method, in which the effective pseudo-spin Hamiltonian resulting from the expectation value in the boson-field coherent state is diagonalized by the spin-coherent-state transformation. In addition to the ground-state energy, an excited macroscopic quantum-state is found corresponding to the south- and north-pole gauges of the spin-coherent states, respectively. Our results of ground-state energies in exact agreement with various approaches show that these models exhibit a zero-temperature quantum phase transition of the second order for any number of atoms, which was commonly considered as a phenomenon of the thermodynamic limit with the atom number tending to infinity. The critical behavior of the geometric phase is analyzed. (general)

Negawatt manifesto - Making energy transition a success; Manifeste Negawatt - Reussir la transition energetique

Energy Technology Data Exchange (ETDEWEB)

Salomon, Thierry; Jedliczka, Marc; Marignac, Yves; Hessel, Stephane; Lovins, Amory

2012-01-19

For ten years, the Negawatt association has taken a fresh look at our ways of consuming and producing energy. After the realisation of its 2011 scenario, the association has wished to complete this work with a reflexion full of ideas and operational measures and addressed to all citizens and to decision-makers. This manifesto describes with pedagogy and lucidity a possible and desirable path to get out of our energy and climate crises. Contents: 1 - Energy in crisis; 2 - Energy in its all forms; 3 - From the approach to the scenario: preparing the energy transition; 4 - Buildings and energy transition; 5 - Key-sectors of the transition: transports, industry and agriculture; 6 - Advent of renewable energies; 7 - From the nuclear twilight to the renewable dawn; 8 - Costs and benefits of the energy transition; 9 - The 'true value' of energy; 10 - From the status time to the action one. A series of 26 graphs summarizes the Negawatt approach. (J.S.)

Variational transition state theory for multidimensional activated rate processes in the presence of anisotropic friction

Science.gov (United States)

Berezhkovskii, Alexander M.; Frishman, Anatoli M.; Pollak, Eli

1994-09-01

Variational transition state theory (VTST) is applied to the study of the activated escape of a particle trapped in a multidimensional potential well and coupled to a heat bath. Special attention is given to the dependence of the rate constant on the friction coefficients in the case of anisotropic friction. It is demonstrated explicitly that both the traditional as well as the nontraditional scenarios for the particle escape are recovered uniformly within the framework of VTST. Effects such as saddle point avoidance and friction dependence of the activation energy are derived from VTST using optimized planar dividing surfaces.

Modelling the energy transition in cities

Energy Technology Data Exchange (ETDEWEB)

Huber, Felix [Wuppertal Univ. (Germany). Dept. of Civil Engineering; Schwarze, Bjoern; Spiekermann, Klaus; Wegener, Michael [Spiekermann und Wegener Urban and Regional Research, Dortmund (Germany)

2013-09-01

The history of cities is a history of energy transitions. In the medieval city heating and cooking occurred with wood and peat. The growth of the industrial city in the 19th century was built on coal and electricity. The sprawling metropolis of the 20th century was made possible by oil and gas. How will the city of the 21st century look after the next energy transition from fossil to renewable energy? This paper reports on the extension of an urban land-use transport interaction model to a model of the energy transition in the Ruhr Area, a five-million agglomeration in Germany. The paper presents the planned model extensions and how they are to be integrated into the model and shows first preliminary results.

Reversibility of magnetic field driven transition from electronic phase separation state to single-phase state in manganites: A microscopic view

Science.gov (United States)

Liu, Hao; Lin, Lingfang; Yu, Yang; Lin, Hanxuan; Zhu, Yinyan; Miao, Tian; Bai, Yu; Shi, Qian; Cai, Peng; Kou, Yunfang; Lan, Fanli; Wang, Wenbin; Zhou, Xiaodong; Dong, Shuai; Yin, Lifeng; Shen, Jian

2017-11-01

Electronic phase separation (EPS) is a common phenomenon in strongly correlated oxides. For colossal magnetoresistive (CMR) manganites, the EPS is so pronounced that not only does it govern the CMR behavior, but also raises a question whether EPS exists as a ground state for systems or a metastable state. While it has been well known that a magnetic field can drive the transition of the EPS state into a single-phase state in manganites, the reversibility of this transition is not well studied. In this work we use magnetic force microscopy (MFM) to directly visualize the reversibility of the field driven transition between the EPS state and the single-phase state at different temperatures. The MFM images correspond well with the global magnetic and transport property measurements, uncovering the underlying mechanism of the field driven transition between the EPS state and the single-phase state. We argue that EPS state is a consequence of system quenching whose response to an external magnetic field is governed by a local energy landscape.

Triplet and ground state potential energy surfaces of 1,4-diphenyl-1,3-butadiene: theory and experiment.

Science.gov (United States)

Saltiel, J; Dmitrenko, O; Pillai, Z S; Klima, R; Wang, S; Wharton, T; Huang, Z-N; van de Burgt, L J; Arranz, J

2008-05-01

Relative energies of the ground state isomers of 1,4-diphenyl-1,3-butadiene (DPB) are determined from the temperature dependence of equilibrium isomer compositions obtained with the use of diphenyl diselenide as catalyst. Temperature and concentration effects on photostationary states and isomerization quantum yields with biacetyl or fluorenone as triplet sensitizers with or without the presence of O(2), lead to significant modification of the proposed DPB triplet potential energy surface. Quantum yields for ct-DPB formation from tt-DPB increase with [tt-DPB] revealing a quantum chain process in the tt --> ct direction, as had been observed for the ct --> tt direction, and suggesting an energy minimum at the (3)ct* geometry. They confirm the presence of planar and twisted isomeric triplets in equilibrium (K), with energy transfer from planar or quasi-planar geometries (quantum chain events from tt and ct triplets) and unimolecular decay (k(d)) from twisted geometries. Starting from cc-DPB, varphi(cc-->tt) increases with increasing [cc-DPB] whereas varphi(cc-->ct) is relatively insensitive to concentration changes. The concentration and temperature dependencies of the decay rate constants of DPB triplets in cyclohexane are consistent with the mechanism deduced from the photoisomerization quantum yields. The experimental DeltaH between (3)tt-DPB* and (3)tp-DPB*, 2.7 kcal mol(-1), is compared with the calculated energy difference [DFT with B3LYP/6-31+G(d,p) basis set]. Use of the calculated DeltaS = 4.04 eu between the two triplets gives k(d) = (2.4-6.4) x 10(7) s(-1), close to 1.70 x 10(7) s(-1), the value for twisted stilbene triplet decay. Experimental and calculated relative energies of DPB isomers on the ground and triplet state surfaces agree and theory is relied upon to deduce structural characteristics of the equilibrated conformers in the DPB triplet state.

Absorbing phase transitions in deterministic fixed-energy sandpile models

Science.gov (United States)

Park, Su-Chan

2018-03-01

We investigate the origin of the difference, which was noticed by Fey et al. [Phys. Rev. Lett. 104, 145703 (2010), 10.1103/PhysRevLett.104.145703], between the steady state density of an Abelian sandpile model (ASM) and the transition point of its corresponding deterministic fixed-energy sandpile model (DFES). Being deterministic, the configuration space of a DFES can be divided into two disjoint classes such that every configuration in one class should evolve into one of absorbing states, whereas no configurations in the other class can reach an absorbing state. Since the two classes are separated in terms of toppling dynamics, the system can be made to exhibit an absorbing phase transition (APT) at various points that depend on the initial probability distribution of the configurations. Furthermore, we show that in general the transition point also depends on whether an infinite-size limit is taken before or after the infinite-time limit. To demonstrate, we numerically study the two-dimensional DFES with Bak-Tang-Wiesenfeld toppling rule (BTW-FES). We confirm that there are indeed many thresholds. Nonetheless, the critical phenomena at various transition points are found to be universal. We furthermore discuss a microscopic absorbing phase transition, or a so-called spreading dynamics, of the BTW-FES, to find that the phase transition in this setting is related to the dynamical isotropic percolation process rather than self-organized criticality. In particular, we argue that choosing recurrent configurations of the corresponding ASM as an initial configuration does not allow for a nontrivial APT in the DFES.

Potential of forestry biomass for energy in economies in transition

Energy Technology Data Exchange (ETDEWEB)

Apalovic, R [State Forest Products Research Institute and Slovak Biomass Association, Bratislava (Slovakia)

1995-12-01

A rapid increase in the world`s population, the gradual exhaustion of fossil fuels and serious ecological problems are making developed countries more attentive to the utilization of renewable energy sources, mainly biomass, which should form part of the global energy mix during the twenty-first century. The economies in transition have been experiencing a transformation of their political, economic and social systems and a modernization of their industry, including the energy industry. Energy supply in the transition economies is based on coal, oil, gas and nuclear power. Of the renewable sources, only hydroelectric power is utilized to any significant extent. The forest biomass resources of these economies are quantified in this paper. The economies in transition have a big potential for biomass from forestry and timber industry wastes and agricultural wastes that are not being utilized and could become a source of energy. So far, biomass is used as a source of energy in only small amounts in the wood and pulp industries and as fuelwood in forestry. The governments of some countries (the Czech Republic, Hungary and Slovakia) have energy plans through the year 2010 that aim to develop renewable energy sources. Economic, institutional, technical and other barriers to the development of renewable sources and their utilization are analysed in this paper and some remedies are proposed. In cooperation with countries such as Austria, Denmark, Sweden, Finland, the United States of America and others, which have achieved remarkable results in the utilization of biomass for energy, it would be possible for the transition economies to quickly develop the technological know-how needed to satisfy the demand for energy of approximately 350 million inhabitants. (author) 6 refs, 4 figs, 4 tabs

Energy transition. Selective bibliography

International Nuclear Information System (INIS)

2015-10-01

At the occasion of the promulgation on August 17, 2015 of law no. 2015-992 relative to energy transition, this bibliography reviews the legal, economical and political aspects of the recent evolutions in the energy domain. Basic and synthetic documents are listed first. Then follow documents dealing with: general data, energy models, sustainable agriculture, green technologies, energy conservation, waste processing, renewable energy sources, sustainable cities and buildings. The bibliography ends with a selection of relevant web sites

Magnetic field effect on state energies and transition frequency of a ...

Indian Academy of Sciences (India)

energies are decreasing functions, whereas transition frequency is an increasing function of the electron–phonon coupling ... 4 y. )2. +. 1. 2m. ( py +. ¯β2. 4 x. )2. + p2 z. 2m. +. ∑ q. hωLOa. + q aq. +. 1. 2 mω2. 1ρ2 +. 1. 2 mω2. 2z2 +. ∑ q. [. Vqaq exp(iq · r) + h.c. ] ,. (1). 866. Pramana – J. Phys., Vol. 81, No. 5, November 2013 ...

Studies of high coverage oxidation of the Cu(100) surface using low energy positrons

Science.gov (United States)

Fazleev, N. G.; Maddox, W. B.; Weiss, A. H.

2012-02-01

The study of oxidation of single crystal metal surfaces is important in understanding the corrosive and catalytic processes associated with thin film metal oxides. The structures formed on oxidized transition metal surfaces vary from simple adlayers of chemisorbed oxygen to more complex structures which result from the diffusion of oxygen into subsurface regions. In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. Calculations are performed for various high coverage missing row structures ranging between 0.50 and 1.50 ML oxygen coverage. The results of calculations of positron binding energy, positron work function, and annihilation characteristics of surface trapped positrons with relevant core electrons as function of oxygen coverage are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES).

Does the PPE choose the right way towards energy transition?

International Nuclear Information System (INIS)

Beutier, Didier

2016-01-01

In this article, the author states the PPE (the French multi-year energy planning) does not seem to be the best way to reach objectives related to the reduction of greenhouse gas emissions. He first discusses the planned evolutions for renewable, fossil and nuclear energies. He states that the development of wind energy should take some impacts into account: wind energy requires 5 times more concrete, 20 times more steel and 20 times more ground surface than a nuclear plant. He states that France cannot afford stopping a performing industrial tool (nuclear plants)

An energy conservation approach to adsorbate-induced surface stress and the extraction of binding energy using nanomechanics

Science.gov (United States)

Pinnaduwage, Lal A.; Boiadjiev, Vassil I.; Hawk, John E.; Gehl, Anthony C.; Fernando, Gayanath W.; Rohana Wijewardhana, L. C.

2008-03-01

Surface stress induced by molecular adsorption in three different binding processes has been studied experimentally using a microcantilever sensor. A comprehensive free-energy analysis based on an energy conservation approach is proposed to explain the experimental observations. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. The released binding energy appears to be almost exclusively channeled to the surface energy, and energy distribution to other channels, including heat, appears to be inactive for this micromechanical system. When this excess surface energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such vapor phase experiments were conducted for three binding processes: physisorption, hydrogen bonding, and chemisorption. Binding energies for these three processes were also estimated.

An energy conservation approach to adsorbate-induced surface stress and the extraction of binding energy using nanomechanics

Energy Technology Data Exchange (ETDEWEB)

Pinnaduwage, Lal A; Boiadjiev, Vassil I; Hawk, John E; Gehl, Anthony C [Oak Ridge National Laboratory, PO Box 2008, Oak Ridge, TN 37831-6122 (United States); Fernando, Gayanath W [Physics Department, University of Connecticut, Storrs, CT 06269 (United States); Wijewardhana, L C Rohana [Physics Department, University of Cincinnati, Cincinnati, OH 45221 (United States)

2008-03-12

Surface stress induced by molecular adsorption in three different binding processes has been studied experimentally using a microcantilever sensor. A comprehensive free-energy analysis based on an energy conservation approach is proposed to explain the experimental observations. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. The released binding energy appears to be almost exclusively channeled to the surface energy, and energy distribution to other channels, including heat, appears to be inactive for this micromechanical system. When this excess surface energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such vapor phase experiments were conducted for three binding processes: physisorption, hydrogen bonding, and chemisorption. Binding energies for these three processes were also estimated.

The impact of surface geometry, cavitation, and condensation on wetting transitions: posts and reentrant structures

Science.gov (United States)

Panter, J. R.; Kusumaatmaja, H.

2017-03-01

The fundamental impacts of surface geometry on the stability of wetting states, and the transitions between them are elucidated for square posts and reentrant structures in three dimensions. We identify three principal outcomes of particular importance for future surface design of liquid-repellent surfaces. Firstly, we demonstrate and quantify how capillary condensation and vapour cavitation affect wetting state stabilities. At high contact angles, cavitation is enhanced about wide, closely-spaced square posts, leading to the existence of suspended states without an associated collapsed state. At low contact angles, narrow reentrant pillars suppress condensation and enable the suspension of even highly wetting liquids. Secondly, two distinct collapse mechanisms are observed for 3D reentrant geometries, base contact and pillar contact, which are operative at different pillar heights. As well as morphological differences in the interface of the penetrating liquid, each mechanism is affected differently by changes in the contact angle with the solid. Finally, for highly-wetting liquids, condensates are shown to critically modify the transition pathways in both the base contact and pillar contact modes.

Unoccupied Surface State on Ag(110) as Revealed by Inverse Photoemission

Science.gov (United States)

Reihl, B.; Schlittler, R. R.; Neff, H.

1984-05-01

By use of the new technique of k-resolved inverse photoemission spectroscopy, an unoccupied s-like surface state on Ag(110) has been detected, which lies within the projected L2'-->L1 gap of the bulk. At the X¯ point of the surface Brillouin zone, the energy of the surface state is 1.65 eV above the Fermi level EF, and exhibits a band dispersion E(k∥) towards higher energies. The surface-state emission is immediately quenched when the surface is exposed to very small amounts of oxygen or hydrogen.

Working on Energy Transition in the Netherlands. Report of the Internet Energy Debate

International Nuclear Information System (INIS)

Braat, F.W.; Bruinsma, O.

2010-12-01

The aim of the debate was to gain insight (highlights and gaps) in the Dutch approach to energy transition and to get a feel for the sense of urgency. The results of the internet debate address the problems and (Dutch) challenges as could be deduced from the contributions and reactions. We suggest that the following four topics are relevant to keep in mind when participating in co-ordinated activities in the Netherlands such as the 'transition platforms' as initiated by the Dutch ministries involved: (1) The definition of energy transition - transform the community from the bottom up; (2) The goal of energy transition - develop systems to replace systems; (3) The organisation of energy transition - articulate user requirements and conditions; (4) Energy transition systems thinking - direct support also at nascent business models. [nl

Buenos Aires: The Unattainable Energy Transition of a Fragmented Metropolis

International Nuclear Information System (INIS)

Prevot-Schapira, Marie-France; Velut, Sebastien

2013-01-01

The case of Buenos Aires (13 million inhabitants) exemplifies the evolution of energy supply and distribution in a developing metropolis characterized by the growth of consumption, spatial extension and social contrasts. After the 2001 economic and political crisis, the energy sectors underwent a major reorganization. For the city this meant growing state intervention in energy supply, private firms and the fixing of energy prices. The resulting evolution does not meet the criteria of energy transition as conceived in Europe, but it highlights the weight of the federal government upon a fragmented metropolis where local actors struggle to find their own spaces of action

Search for $\\beta$-transitions with the lowest decay energy for a determination of the neutrino mass

CERN Multimedia

From a variety of $\\beta$-transitions only those with decay energies of a few keV and smaller are considered suitable for a determination of the neutrino mass on a sub-eV level. The decay energy of a transition can be very small, if, e.g., in an allowed $\\beta$-decay or electron-capture transition, a nuclear excited state of the daughter nuclide is populated whose energy is very close to the mass difference of the transition nuclides. Investigation of these transitions can also be useful for the assessment of a validity of the current $\\beta$-decay theory in the region of vanishingly small decay energies. The authors of this proposal have found several such $\\beta$-transitions whose decay energies are expected to be extremely small. In order to assess the suitability of these $\\beta$-transitions for the determination of the neutrino mass, measurements of the mass differences of the transition nuclides must be carried out with a sub-keV uncertainty. Presently, only high-precision Penning-trap mass spectrometry...

Survival probability in small angle scattering of low energy alkali ions from alkali covered metal surfaces

International Nuclear Information System (INIS)

Neskovic, N.; Ciric, D.; Perovic, B.

1982-01-01

The survival probability in small angle scattering of low energy alkali ions from alkali covered metal surfaces is considered. The model is based on the momentum approximation. The projectiles are K + ions and the target is the (001)Ni+K surface. The incident energy is 100 eV and the incident angle 5 0 . The interaction potential of the projectile and the target consists of the Born-Mayer, the dipole and the image charge potentials. The transition probability function corresponds to the resonant electron transition to the 4s projectile energy level. (orig.)

From black to green energy. Geopolitics of global energy transition

International Nuclear Information System (INIS)

Slingerland, S.; Van Geuns, L.; Van der Linde, C.

2008-05-01

The transition to a global low-carbon energy sector is on the agenda of policymakers in the Netherlands, Europe and world-wide. However, the way in which the international political discussion takes place makes it far from clear that such a transition will indeed take place. Conflicts of interest between climate concerns, energy security, access to energy and profits made from fossil fuels should be analysed more properly and taken into account in international energy and climate negotiations in order to prevent that an energy crisis will be the only way forward towards a low-carbon energy sector. [nl

Towards predictive models for transitionally rough surfaces

Science.gov (United States)

Abderrahaman-Elena, Nabil; Garcia-Mayoral, Ricardo

2017-11-01

We analyze and model the previously presented decomposition for flow variables in DNS of turbulence over transitionally rough surfaces. The flow is decomposed into two contributions: one produced by the overlying turbulence, which has no footprint of the surface texture, and one induced by the roughness, which is essentially the time-averaged flow around the surface obstacles, but modulated in amplitude by the first component. The roughness-induced component closely resembles the laminar steady flow around the roughness elements at the same non-dimensional roughness size. For small - yet transitionally rough - textures, the roughness-free component is essentially the same as over a smooth wall. Based on these findings, we propose predictive models for the onset of the transitionally rough regime. Project supported by the Engineering and Physical Sciences Research Council (EPSRC).

Transition report, United States Department of Energy: A report to the President-Elect. Volume 2

Energy Technology Data Exchange (ETDEWEB)

1988-11-01

This report is a description of the Department of Energy transition issues. The topics of the report include: Congressional, Intergovernmental and Public Affairs; Conservation and Renewable Energy; Defense Programs; New Production Reactors; Economic Regulatory Administration; Energy Information Administration; energy research; environment, safety and health; fossil energy; General Counsel; hearings and appeals, Inspector General, international affairs and energy emergencies; management and administration, minority economic impact; nuclear energy; policy, planning and analysis, radioactive waste management; and power marketing administrations: Bonneville Power Administration, Western Area Power Administration, Alaska Power Administration, Southeastern Power Administration, and Southwestern Power Administration.

Study of first electronic transition and hydrogen bonding state of ultra-thin water layer of nanometer thickness on an α-alumina surface by far-ultraviolet spectroscopy

Science.gov (United States)

Goto, Takeyoshi; Kinugasa, Tomoya

2018-05-01

The first electronic transition (A˜ ← X˜) and the hydrogen bonding state of an ultra-thin water layer of nanometer thickness between two α-alumina surfaces (0.5-20 nm) were studied using far-ultraviolet (FUV) spectroscopy in the wavelength range 140-180 nm. The ultra-thin water layer of nanometer thickness was prepared by squeezing a water droplet ( 1 μL) between a highly polished α-alumina prism and an α-alumina plate using a high pressure clamp ( 4.7 MPa), and the FUV spectra of the water layer at different thicknesses were measured using the attenuated total reflection method. As the water layer became thinner, the A˜ ← X˜ bands were gradually shifted to higher or lower energy relative to that of bulk water; at thicknesses smaller than 4 nm, these shifts were substantial (0.1-0.2 eV) in either case. The FUV spectra of the water layer with thickness lost at thicknesses below 4 nm, because of steric hydration forces between the α-alumina surfaces.

Surface Properties of Titanium dioxide and its Structural Modifications by Reactions with Transition Metals

Science.gov (United States)

Halpegamage, Sandamali

Surfaces of metal oxides play a vital role in many technologically important applications. The surfaces of titanium dioxide, in particular, show quite promising properties that can be utilized in solid-state gas sensing and photocatalysis applications. In the first part of this dissertation we investigate these properties of TiO2 surfaces through a vigorous surface scientific approach. In the second part, we investigate the possibilities of modifying the TiO2 surfaces by depositing multi-component transition metal oxide monolayers so that the properties of bare TiO2 surface can be influenced in a beneficial way. For instance, via formation of new surface sites or cations that have different valance states, the chemisorption and catalytic properties can be modified. We use sophisticated experimental surface science techniques that are compatible with ultra-high vacuum technology for surface characterization. All the experimental results, except for the photocatalysis experiments, were compared to and verified by supporting DFT-based theoretical results produced by our theory collaborators. TiO2 based solid-state gas sensors have been used before for detecting trace amounts of explosives such as 2,4-dinitrololuene (DNT), a toxic decomposition product of the explosive 2,4,6-trinitrotoluene (TNT) that have very low vapor pressure. However, the adsorption, desorption and reaction mechanism were not well- understood. Here, we investigate 2,4-DNT adsorption on rutile-TiO2(110) surface in order to gain insight about these mechanisms in an atomistic level and we propose an efficient way of desorbing DNT from the surface through UV-light induced photoreactions. TiO2 exists in different polymorphs and the photocatalytic activity differs from one polymorph to another. Rutile and anatase are the most famous forms of TiO2 in photocatalysis and anatase is known to show higher activity than rutile. The photoactivity also varies depending on the surface orientation for the same

MRCI study on the spectroscopic parameters, transition dipole moments and transition probabilities of 16 low-lying states of the BeB radical

Science.gov (United States)

Zhou, Dan; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

2018-03-01

In this work, we calculate the potential energy curves of 16 Λ-S and 36 Ω states of beryllium boride (BeB) radical using the complete active space self-consistent field method, followed by the valence internally contracted multireference configuration interaction approach with Davidson correction. The 16 Λ-S states are the X2Π, A2Σ+, B2Π, C2Δ, D2Ʃ-, E2Σ+, G2Π, I2Σ+, a4Σ-, b4Π, c4Σ-, d4Δ, e4Σ+, g4Π, h4Π, and 24Σ+, which are obtained from the first three dissociation channels of the BeB radical. The Ω states are obtained from the Λ-S states. Of the Λ-S states, the G2Π, I2Σ+, and h4Π states exhibit double well curves. The G2Π, b4Π, and g4Π states are inverted with the spin-orbit coupling effect included. The d4Δ, e4Σ+, and g4Π states as well as the second well of the h4Π state are very weakly bound. Avoided crossings exist between the G2Π and H2Π states, the A2Σ+ and E2Σ+ states, the c4Σ- and f4Σ- states, the g4Π and h4Π states, the I2Σ+ and 42Σ+ states, as well as the 24Σ+ and 34Σ+ states. To improve the quality of the potential energy curves, core-valence correlation and scalar relativistic corrections, as well as the extrapolation of the potential energies to the complete basis set limit, are included. The transition dipole moments are computed. Spectroscopic parameters and vibrational levels are determined along with Franck-Condon factors, Einstein coefficients, and radiative lifetimes of many electronic transitions. The transition probabilities are evaluated. The spin-orbit coupling effect on the spectroscopic parameters and vibrational levels is discussed. The spectroscopic parameters, vibrational levels, and transition probabilities reported in this paper can be considered very reliable and can be employed to predict these states in an appropriate spectroscopy experiment.

Surface-electronic-state effects in electron emission from the Be(0001) surface

International Nuclear Information System (INIS)

Archubi, C. D.; Gravielle, M. S.; Silkin, V. M.

2011-01-01

We study the electron emission produced by swift protons impinging grazingly on a Be(0001) surface. The process is described within a collisional formalism using the band-structure-based (BSB) approximation to represent the electron-surface interaction. The BSB model provides an accurate description of the electronic band structure of the solid and the surface-induced potential. Within this approach we derive both bulk and surface electronic states, with these latter characterized by a strong localization at the crystal surface. We found that such surface electronic states play an important role in double-differential energy- and angle-resolved electron emission probabilities, producing noticeable structures in the electron emission spectra.

Surface-electronic-state effects in electron emission from the Be(0001) surface

Energy Technology Data Exchange (ETDEWEB)

Archubi, C. D. [Instituto de Astronomia y Fisica del Espacio, casilla de correo 67, sucursal 28, C1428EGA, Buenos Aires (Argentina); Gravielle, M. S. [Instituto de Astronomia y Fisica del Espacio, casilla de correo 67, sucursal 28, C1428EGA, Buenos Aires (Argentina); Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires (Argentina); Silkin, V. M. [Donostia International Physics Center, E-20018 San Sebastian (Spain); Departamento de Fisica de Materiales, Facultad de Ciencias Quimicas, Universidad del Pais Vasco, Apartado 1072, E-20080 San Sebastian (Spain); IKERBASQUE, Basque Foundation for Science, E-48011 Bilbao (Spain)

2011-07-15

We study the electron emission produced by swift protons impinging grazingly on a Be(0001) surface. The process is described within a collisional formalism using the band-structure-based (BSB) approximation to represent the electron-surface interaction. The BSB model provides an accurate description of the electronic band structure of the solid and the surface-induced potential. Within this approach we derive both bulk and surface electronic states, with these latter characterized by a strong localization at the crystal surface. We found that such surface electronic states play an important role in double-differential energy- and angle-resolved electron emission probabilities, producing noticeable structures in the electron emission spectra.

Financing Innovations for the Renewable Energy Transition in Europe

Directory of Open Access Journals (Sweden)

Raphael Bointner

2016-11-01

Full Text Available Renewable energy sources are vital to achieving Europe’s 2030 energy transition goals. Technological innovation, driven by public expenditures on research and development, is a major driver for this change. Thus, an extensive dataset on these expenditures of the European Member States and the European Commission, dating back to the early 1970s, was created. This paper creates predictive scenarios of public investment in renewable energy research and development in Europe based on this historical dataset and current trends. Funding from both, European Member States and the European Commission, between today and 2030 are used in the analysis. The impact on the cumulative knowledge stock is also estimated. Two projection scenarios are presented: (1 business as usual; and (2 an advanced scenario, based on the assumption that the Mission Innovation initiative causes public expenditures to increase in the coming years. Both scenarios are compared to the European 2030 climate and energy framework target sets. Results indicate that Member States in Europe currently tend to fund renewables more than the European Commission, but funding from both sources is expected to increase in the future. Furthermore, the European Commission distributes its funding more equally across the various renewable energy sources than Member States.

Interplay of radiative and nonradiative transitions in surface hopping with radiation-molecule interactions

Energy Technology Data Exchange (ETDEWEB)

Bajo, Juan José [Departamento de Química-Física I, Universidad Complutense de Madrid, 28040 Madrid (Spain); Granucci, Giovanni, E-mail: giovanni.granucci@unipi.it; Persico, Maurizio [Università di Pisa, Dipartimento di Chimica e Chimica Industriale, via Risorgimento 35, 56126 Pisa (Italy)

2014-01-28

We implemented a method for the treatment of field induced transitions in trajectory surface hopping simulations, in the framework of the local diabatization scheme, especially suited for on-the-fly dynamics. The method is applied to a simple one-dimensional model with an avoided crossing and compared with quantum wavepacket dynamics. The results show the importance of introducing a proper decoherence correction to surface hopping, in order to obtain meaningful results. Also the energy conservation policy of standard surface hopping must be revised: in fact, the quantum wavepacket energetics is well reproduced if energy absorption/emission is allowed for in the hops determined by radiation-molecule coupling. To our knowledge, this is the first time the issues of decoherence and energy conservation have been analyzed in depth to devise a mixed quantum-classical method for dynamics with molecule-field interactions.

Storifying Samsøs Renewable Energy Transition

DEFF Research Database (Denmark)

Papazu, Irina

2018-01-01

Through a joint community effort Denmark’s Renewable Energy Island Samsø became self-sufficient with renewable energy over a period of 10 years from 1997 to 2007. Today, the story about Samsø’s successful energy transition has become a global export and a widely known model of community building...... the effects of such well-crafted transition narratives. This tendency toward the ‘storification’ of transition processes is not restricted to Samsø; it is employed as a tactics by environmental organizations operating globally....

The energy landscape of glassy dynamics on the amorphous hafnium diboride surface

Science.gov (United States)

Nguyen, Duc; Mallek, Justin; Cloud, Andrew N.; Abelson, John R.; Girolami, Gregory S.; Lyding, Joseph; Gruebele, Martin

2014-11-01

Direct visualization of the dynamics of structural glasses and amorphous solids on the sub-nanometer scale provides rich information unavailable from bulk or conventional single molecule techniques. We study the surface of hafnium diboride, a conductive ultrahigh temperature ceramic material that can be grown in amorphous films. Our scanning tunneling movies have a second-to-hour dynamic range and single-point current measurements extend that to the millisecond-to-minute time scale. On the a-HfB2 glass surface, two-state hopping of 1-2 nm diameter cooperatively rearranging regions or "clusters" occurs from sub-milliseconds to hours. We characterize individual clusters in detail through high-resolution (single cluster vertical displacements, we can reconstruct the local free energy landscape of individual clusters, complete with activation barrier height, a reaction coordinate in nanometers, and the shape of the free energy landscape basins between which hopping occurs. The experimental images are consistent with the compact shape of α-relaxors predicted by random first order transition theory, whereas the rapid hopping rate, even taking less confined motion at the surface into account, is consistent with β-relaxations. We make a proposal of how "mixed" features can show up in surface dynamics of glasses.

Regional strategy of energy transition. The regional strategy for energy transition in Pays-de-la-Loire for 2014-2020

International Nuclear Information System (INIS)

Auxiette, Jacques; Clergeau, Christophe; Bouchaud, Emmanuelle

2014-04-01

As the Pays-de-la-Loire region has been committed for three years in the preparation for energy transition, this publication first recalls the main objectives to be reached by 2050 regarding energy consumption, electric power consumption, oil consumption by the transport sector, and greenhouse gas emissions. It outlines the need for a national strategy on the long term for energy transition, and presents the adopted approach for the elaboration of such a regional strategy, based on several experiments. The main axes of this strategy are then presented: to better and less consume energy (through thermal renovation, sustainable mobility, energy efficiency, energy saving behaviours), to make energy transition the engine of territory development (through a support to sectors, the development of regional energy production, and optimisation of consumptions and productions), and to elaborate tools for cooperative action

An Energy Conservation Approach to Adsorbate-Induced Surface Stress and the Extraction of Binding Energy Using Nanomechanics

Energy Technology Data Exchange (ETDEWEB)

Pinnaduwage, Lal A [ORNL; Boiadjiev, Vassil I [ORNL; Fernando, G. W. [University of Connecticut, Storrs; Hawk, J. E. [Oak Ridge National Laboratory (ORNL); Wijewardhana, L.C. R. [University of Cincinnati; Gehl, Anthony C [ORNL

2008-01-01

Microcantilevers are ideally-suited for the study of surface phenomena due to their large surface-to-volume ratios, which amplify surface effects. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. When the excess energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such experiments were conducted for three binding processes in vapor phase experiments: physisorption, hydrogen bonding, and chemisorption. To our knowledge, such an energy conservation approach has not been taken into account in adsorbate-induced surface effect investigations. Furthermore, these experiments illustrate that detailed molecular-level information on binding energies can be extracted from this simple micromechanical sensor.

Energy Budget of Cosmological First-order Phase Transitions

CERN Document Server

Espinosa, Jose R; No, Jose M; Servant, Geraldine

2010-01-01

The study of the hydrodynamics of bubble growth in first-order phase transitions is very relevant for electroweak baryogenesis, as the baryon asymmetry depends sensitively on the bubble wall velocity, and also for predicting the size of the gravity wave signal resulting from bubble collisions, which depends on both the bubble wall velocity and the plasma fluid velocity. We perform such study in different bubble expansion regimes, namely deflagrations, detonations, hybrids (steady states) and runaway solutions (accelerating wall), without relying on a specific particle physics model. We compute the efficiency of the transfer of vacuum energy to the bubble wall and the plasma in all regimes. We clarify the condition determining the runaway regime and stress that in most models of strong first-order phase transitions this will modify expectations for the gravity wave signal. Indeed, in this case, most of the kinetic energy is concentrated in the wall and almost no turbulent fluid motions are expected since the s...

Preserving half-metallic surface states in Cr O2 : Insights into surface reconstruction rules

Science.gov (United States)

Deng, Bei; Shi, X. Q.; Chen, L.; Tong, S. Y.

2018-04-01

The issue of whether the half-metallic (HM) nature of Cr O2 could be retained at its surface has been a standing problem under debate for a few decades, but until now is still controversial. Here, based on the density functional theory calculations we show, in startling contrast to the previous theoretical understandings, that the surfaces of Cr O2 favorably exhibit a half-metallic-semiconducting (SmC) transition driven by means of a surface electronic reconstruction largely attributed to the participation of the unexpected local charge carriers (LCCs), which convert the HM double exchange surface state into a SmC superexchange state and in turn, stabilize the surface as well. On the basis of the LCCs model, a new insight into the surface reconstruction rules is attained. Our novel finding not only provided an evident interpretation for the widely observed SmC character of Cr O2 surface, but also offered a novel means to improve the HM surface states for a variety of applications in spintronics and superconductors, and promote the experimental realization of the quantum anomalous Hall effect in half-metal based systems.

The energy divide: Integrating energy transitions, regional inequalities and poverty trends in the European Union

Science.gov (United States)

Bouzarovski, Stefan; Tirado Herrero, Sergio

2016-01-01

Energy poverty can be understood as the inability of a household to secure a socially and materially necessitated level of energy services in the home. While the condition is widespread across Europe, its spatial and social distribution is highly uneven. In this paper, the existence of a geographical energy poverty divide in the European Union (EU) provides a starting point for conceptualizing and exploring the relationship between energy transitions – commonly described as wide-ranging processes of socio-technical change – and existing patterns of regional economic inequality. We have undertaken a comprehensive analysis of spatial and temporal trends in the national-scale patterns of energy poverty, as well as gas and electricity prices. The results of our work indicate that the classic economic development distinction between the core and periphery also holds true in the case of energy poverty, as the incidence of this phenomenon is significantly higher in Southern and Eastern European EU Member States. The paper thus aims to provide the building blocks for a novel theoretical integration of questions of path-dependency, uneven development and material deprivation in existing interpretations of energy transitions. PMID:28690374

Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer method

CERN Document Server

Gao Fei; Weber, W J; Corrales, L R; Jonsson, H

2003-01-01

Energetic primary recoil atoms from ion implantation or fast neutron irradiation produce isolated point defects and clusters of both vacancies and interstitials. The migration energies and mechanisms for these defects are crucial to successful multiscale modeling of microstructural evolution during ion-implantation, thermal annealing, or under irradiation over long periods of time. The dimer method is employed to search for possible transition states of interstitials and small interstitial clusters in SiC and alpha-Fe. The method uses only the first derivatives of the potential energy to find saddle points without knowledge of the final state of the transition. In SiC, the possible migration pathway for the C interstitial is found to consist of the first neighbor jump via a Si site or second neighbor jump, but the relative probability for the second neighbor jump is very low. In alpha-Fe, the possible transition states are studied as a function of interstitial cluster size, and the lowest energy barriers corr...

Photoemission from solids: the transition from solid-state to atomic physics

International Nuclear Information System (INIS)

Shirley, D.A.

1980-08-01

As the photon energy is increased, photoemission from solids undergoes a slow transition from solid-state to atomic behavior. However, throughout the energy range hν = 10 to 1000 eV or higher both types of phenomena are present. Thus angle-resolved photoemission can only be understood quantitatively if each experimenter recognizes the presence of band-structure, photoelectron diffraction, and photoelectron asymmetry effects. The quest for this understanding will build some interesting bridges between solid-state and atomic physics and should also yield important new insights about the phenomena associated with photoemission

Can urban rail transit curb automobile energy consumption?

International Nuclear Information System (INIS)

Lin, Boqiang; Du, Zhili

2017-01-01

With the rapid development of China's economy and the speed of urbanization, China's automobile sector has experienced rapid development. The rapid development of the automobile sector has increased energy consumption. According to the results of this paper, automobile energy consumption accounted for about 10.73% of total energy consumption in China in 2015, about 3.6 times the proportion a decade ago. With the deterioration of urban traffic conditions, relying on expanding the amount of vehicles and city road network cannot solve the problem. Urban rail transit is energy-saving and less-polluting, uses less space, has large capacity, and secure. Urban rail transit, according to the principle of sustainable development, is a green transportation system and should be especially adopted for large and medium-sized cities. The paper uses the binary choice model (Probit and Logit) to analyze the main factors influencing the development of rail transit in Chinese cities, and whether automobile energy consumption is the reason for the construction of urban rail transit. Secondly, we analyze the influence of urban rail transit on automobile energy consumption using DID model. The results indicate that the construction of urban rail traffic can restrain automobile energy consumption significantly, with continuous impact in the second year. - Highlights: • Investigate the main factors influencing the building of rail transit for Chinese cities. • Analyze the influence of urban rail transit on automobile energy consumption by DID model. • The results indicate that the construction of urban rail traffic can restrain automobile energy consumption significantly.

Structural dependence of the 5d-metal surface energies as deduced from surface core-level shift measurements

International Nuclear Information System (INIS)

Mrartensson, N.; Saalfeld, H.B.; Kuhlenbeck, H.; Neumann, M.

1989-01-01

Surface core-level shift measurements performed at the BESSY storage ring yield -0.41(2) eV for Os(0001) and 0.00(10) eV for Re(0001). An analysis of the surface shifts in the 5d transition series shows that the surface energy as a function of Z has a maximum at lower Z for the bcc phase than for the fcc-hcp phases, at W and between Re and Os, respectively

Post-transition state dynamics and product energy partitioning following thermal excitation of the F∙∙∙HCH₂ CN transition state: Disagreement with experiment

Energy Technology Data Exchange (ETDEWEB)

Pratihar, Subha [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; Ma, Xinyou [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; Xie, Jing [Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA; Scott, Rebecca [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; Gao, Eric [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; Ruscic, Branko [Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, USA and Computation Institute, University of Chicago, Chicago, Illinois 60637, USA; Aquino, Adelia J. A. [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; School of Pharmaceutical Science and Technology, Tianjin University, Tianjin 300072, People’s Republic of China; Institute for Soil Research University of Natural Resources and Life Sciences Vienna, Peter-Jordan-Strasse 82, A-1190 Vienna, Austria; Setser, Donald W. [Institute for Soil Research University of Natural Resources and Life Sciences Vienna, Peter-Jordan-Strasse 82, A-1190 Vienna, Austria; Hase, William L. [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA

2017-10-14

Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH₃CN → HF + CH₂CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. In accord with experiment and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F-HCH₂CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST for the simulation. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH₂CN and then trapping in the CH₂CN-HF post-reaction potential energy well of ~10 kcal/mol with respect to the HF + CH₂CN products. In contrast to this IRC, five different trajectory types were observed, with the majority involving direct dissociation and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH₂CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. From the simulations and with an anharmonic zero-point energy constraint, the percentage partitioning of the product energy to relative translation, HF rotation, HF vibration, CH₂CN rotation and CH₂CN vibration is 5, 11, 60, 7, and 16%, respectively. In contrast the experimental energy partitioning percentages to HF rotation and vibration are 6 and 41%. Comparisons are made between the current simulation and those for other F + H

Energies, fine structures, and transitions of the core-excited sextet states "6S"e","o(n) and "6P"e","o(n) (n=1–5) of B-like ions

International Nuclear Information System (INIS)

Sun, Yan; Liu, Dong Dong; Mei, Mao Fei; Zhang, Chun Mei; Han, Chong; Hu, Feng; Gou, Bing Cong

2015-01-01

A comprehensive theoretical study of atomic characteristics of energy levels and transitions for the core-excited "6S"e","o(n) and "6P"e","o(n) (n=1–5) states of the boron isoelectronic sequence (Z=6–14) are investigated by the Rayleigh–Ritz variation method and multi-configuration interaction wavefunctions. The relativistic corrections and mass polarization effects are included by first-order perturbation theory. The configuration structures of the high-lying sextet series "6S"e","o(n) and "6P"e","o(n) (n=1–5) of the B-like ions are assigned. The transition rates and wavelengths for the electric dipole transitions "6S"e","o(n)—"6P"o","e(n) (n=1–5) of the B-like ions are calculated and compared with currently available theoretical and experimental data. Furthermore, the radiative transition rates and wavelengths for the important dipole transitions are discussed with the increase of nuclear charge number Z. The calculations will provide useful data for identification of spectral lines arising from the solar atmosphere and the experimental study in future work. - Highlights: • Energy and transition data of core-excited sextet states of B-like ions are studied. • Relativistic corrections, mass polarization effects are included in the calculation. • Radiative rates and transition wavelengths are discussed with the increase of Z. • Variation trend of transition rates and wavelengths are present with the n increase. • Some energy levels and transition data are reported for the first time.

Theoretical studies of potential energy surfaces and computational methods

Energy Technology Data Exchange (ETDEWEB)

Shepard, R. [Argonne National Laboratory, IL (United States)

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.

Modeling the Oil Transition: A Summary of the Proceedings of the DOE/EPA Workshop on the Economic and Environmental Implications of Global Energy Transitions

Energy Technology Data Exchange (ETDEWEB)

Greene, David L [ORNL

2007-02-01

The global energy system faces sweeping changes in the next few decades, with potentially critical implications for the global economy and the global environment. It is important that global institutions have the tools necessary to predict, analyze and plan for such massive change. This report summarizes the proceedings of an international workshop concerning methods of forecasting, analyzing, and planning for global energy transitions and their economic and environmental consequences. A specific case, it focused on the transition from conventional to unconventional oil and other energy sources likely to result from a peak in non-OPEC and/or global production of conventional oil. Leading energy models from around the world in government, academia and the private sector met, reviewed the state-of-the-art of global energy modeling and evaluated its ability to analyze and predict large-scale energy transitions.

Gravitational states of antihydrogen near material surface

Energy Technology Data Exchange (ETDEWEB)

Voronin, Alexei Yu., E-mail: dr.a.voronin@gmail.com [P.N. Lebedev Physical Institute (Russian Federation); Froelich, Piotr [Uppsala University, Department of Quantum Chemistry (Sweden); Nesvizhevsky, Valery V. [Institut Laue-Langevin (ILL) (France)

2012-12-15

We present a theoretical study of the motion of antihydrogen atoms in the Earth's gravitational field near a material surface. We predict the existence of long-living quasistationary states of antihydrogen in a superposition of the gravitational and Casimir-van der Waals potentials of the surface. We suggest an interferometric method of measuring the energy difference between such gravitational states, hence the gravitational mass of antihydrogen.

Energy loss spectroscopy applied to surface studies

International Nuclear Information System (INIS)

Lecante, J.

1975-01-01

The analysis of energy losses suffered by slow electrons (5eV to 300eV) back-scattered by single crystal surfaces appears to be a powerful method for surfaces studies. The inelastic scattering of these slow electrons limits their escape depth to the surface region. After a review of the basic excitation processes due to the interaction between electrons and surfaces (phonons, plasmons and electronic transitions) a brief discussion is given about the instruments needed for this electrons spectroscopy. Finally some experimental results are listed and it is shown that the comparison of the results given by ELS with other surface sensitive methods such as UPS is very fruitful and new information can be obtained. The improvement of theoretical studies on surface excitations due to slow electrons will provide in the next future the possibility of analysing in a more quantitative way the results given by ELS [fr

Low-energy-state dynamics of entanglement for spin systems

International Nuclear Information System (INIS)

Jafari, R.

2010-01-01

We develop the ideas of the quantum renormalization group and quantum information by exploring the low-energy-state dynamics of entanglement resources of a system close to its quantum critical point. We demonstrate that low-energy-state dynamical quantities of one-dimensional magnetic systems can show a quantum phase transition point and show scaling behavior in the vicinity of the transition point. To present our idea, we study the evolution of two spin entanglements in the one-dimensional Ising model in the transverse field. The system is initialized as the so-called thermal ground state of the pure Ising model. We investigate the evolution of the generation of entanglement with increasing magnetic field. We obtain that the derivative of the time at which the entanglement reaches its maximum with respect to the transverse field diverges at the critical point and its scaling behaviors versus the size of the system are the same as the static ground-state entanglement of the system.

Morocco: an unbiased energy transition

International Nuclear Information System (INIS)

Lavergne, Richard

2015-01-01

In October 2014, the International Energy Agency presented its first in depth report 'Morocco 2014 Energy Policy Review' of Morocco's energy policy, an evaluation and recommendations, with as reference the shared goals of the Agency. The accent was placed on renewable energies energy efficiency and climate change. The 'Moroccan way' of energy transition merits the attention of energy economists and of the negotiators involved in COP21. (authors)

Energy barrier of bcc-fcc phase transition via the Bain path in Yukawa system

Science.gov (United States)

Kiyokawa, Shuji

2018-05-01

In the Yukawa system with the dimensionless screening parameter κ>1.5 , when bcc-fcc transition occurs via Bain path, we show that spontaneous transitions do not occur even if the system temperature reaches the transition point of bcc-fcc because it is necessary to increase once the free energy in the process of transition from bcc to fcc through Bain deformation. Here, we refer the temporary increment of the free energy during Bain deformation as Bain barrier. Since there are the Bain barriers at the transitions between bcc and fcc phases, these phases may coexist as metastable state in the wide region (not a coexistence line) of κ and the coupling constant Γ. We study the excess energy of the system and the free energy difference between bcc and fcc phases by the Monte Carlo method, where the simulation box is divided into a large number of elements with small volume and a particle in the box is restricted be placed in one of these elements. By this method, we can tabulate the values of the interparticle potential and can calculate the internal energy fast and precisely.

The household energy transition in India and China

International Nuclear Information System (INIS)

Pachauri, Shonali; Jiang, Leiwen

2008-01-01

Both India and China are countries in energy transition. This paper compares the household energy transitions in these nations through the analysis of both aggregate statistics and nationally representative household surveys. The two countries differ sharply in several respects. Residential energy consumption in China is twice that in India, in aggregate terms. In addition, Chinese households have almost universal access to electricity, while in India almost half of rural households and 10% of urban households still lack access. On aggregate, urban households in China also derive a larger share of their total energy from liquid fuels and grids (77%) as compared to urban Indian households (65%). Yet, at every income level, Indians derive a slightly larger fraction of their total household energy needs from liquid and grid sources of energy than Chinese with comparable incomes. Despite these differences, trends in energy use and the factors influencing a transition to modern energy in both nations are similar. Compared with rural households, urban households in both nations consume a disproportionately large share of commercial energy and are much further along in the transition to modern energy. However, total energy consumption in rural households exceeds that in urban households, because of a continued dependence on inefficient solid fuels, which contribute to over 85% of rural household energy needs in both countries. In addition to urbanisation, key drivers of the transition in both nations include income, energy prices, energy access and local fuel availability. (author)

Toward the renewables - A natural gas/solar energy transition strategy

Science.gov (United States)

Hanson, J. A.; Escher, W. J. D.

1979-01-01

The inevitability of an energy transition from today's non-renewable fossil base toward a renewable energy base is considered from the viewpoint of the need for a national transition strategy. Then, one such strategy is offered. Its technological building blocks are described in terms of both energy use and energy supply. The strategy itself is then sketched at four points in its implementation; (1) initiation, (2) early transition, (3) late transition, and (4) completion. The transition is assumed to evolve from a heavily natural gas-dependent energy economy. It then proceeds through its transition toward a balanced, hybrid energy system consisting of both centralized and dispersed energy supply technologies supplying hydrogen and electricity from solar energy. Related institutional, environmental and economic factors are examined briefly.

The stability boundary of group-III transition metal diboride ScB 2 (0 0 0 1) surfaces

Science.gov (United States)

Zhao, Hui; Qin, Na

2012-01-01

Experimental observations and theoretical investigations exhibit that a group-IV(V) transition metal diboride (0 0 0 1) surface is terminated with a 1 × 1 TM(B) layer. As to a group-III transition metal diboride, we have investigated the stability boundary of ScB2 (0 0 0 1) surfaces using first principles total energy plane-wave pseudopotential method based on density functional theory. The Mulliken charge population analysis shows that Sc atoms in the second layer cannot provide B atoms in the first layer with sufficient electrons to form a complete graphene-like boron layer. We also found that the charge transfer between the first and the second layer for the B-terminated surface is more than that for Sc-terminated surface. It elucidates the reason that the outermost interlayer spacing contract more strongly in the B-terminated surface than in the Sc-terminated surface. The surface energies of both terminated ScB2 (0 0 0 1) surfaces as a function of the chemical potential of B are also calculated to check the relative stability of the two surface structures.

Sector-based political analysis of energy transition: Green shift in the forest policy regime in France

International Nuclear Information System (INIS)

Sergent, Arnaud

2014-01-01

This article examines energy transition political process from a sector-based approach, through the analysis of recent shift in the French forest policy regime. We demonstrate that, since 2007, energy transition policies have led to a harvesting turn within the French forest policy framework, meaning that priority is given to wood mobilisation, mainly for biomass uses. In addition, our findings suggest that the political authority wielded by the state over forest policy has shifted from forest administrative services to energy agencies and local authorities. Finally, we show that, although implementation of the harvesting turn is a cause of sectoral and inter-sectoral tensions, energy transition challenge also contributes to a process of (re)institutionalisation of mediation relationships among forestry stakeholders and wood-based industries representatives. The article concludes by arguing that sectors should retain relevant institutional frameworks for actors when choosing political arrangements required for implementing energy transition policy. - Highlights: • Implementing energy transition policy potentially challenges sector-based politics. • We propose a policy regime framework and socio-political investigations. • We analyse the political impact of energy transition policy on French forest sector. • Shifts occur in sectoral policy framework, authority, and mediation relationships

Optimal trajectories of brain state transitions.

Science.gov (United States)

Gu, Shi; Betzel, Richard F; Mattar, Marcelo G; Cieslak, Matthew; Delio, Philip R; Grafton, Scott T; Pasqualetti, Fabio; Bassett, Danielle S

2017-03-01

The complexity of neural dynamics stems in part from the complexity of the underlying anatomy. Yet how white matter structure constrains how the brain transitions from one cognitive state to another remains unknown. Here we address this question by drawing on recent advances in network control theory to model the underlying mechanisms of brain state transitions as elicited by the collective control of region sets. We find that previously identified attention and executive control systems are poised to affect a broad array of state transitions that cannot easily be classified by traditional engineering-based notions of control. This theoretical versatility comes with a vulnerability to injury. In patients with mild traumatic brain injury, we observe a loss of specificity in putative control processes, suggesting greater susceptibility to neurophysiological noise. These results offer fundamental insights into the mechanisms driving brain state transitions in healthy cognition and their alteration following injury. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Transition Dipole Moments and Transition Probabilities of the CN Radical

Science.gov (United States)

Yin, Yuan; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

2018-04-01

This paper studies the transition probabilities of electric dipole transitions between 10 low-lying states of the CN radical. These states are X2Σ+, A2Π, B2Σ+, a4Σ+, b4Π, 14Σ‑, 24Π, 14Δ, 16Σ+, and 16Π. The potential energy curves are calculated using the CASSCF method, which is followed by the icMRCI approach with the Davidson correction. The transition dipole moments between different states are calculated. To improve the accuracy of potential energy curves, core–valence correlation and scalar relativistic corrections, as well as the extrapolation of potential energies to the complete basis set limit are included. The Franck–Condon factors and Einstein coefficients of emissions are calculated. The radiative lifetimes are determined for the vibrational levels of the A2Π, B2Σ+, b4Π, 14Σ‑, 24Π, 14Δ, and 16Π states. According to the transition probabilities and radiative lifetimes, some guidelines for detecting these states spectroscopically are proposed. The spin–orbit coupling effect on the spectroscopic and vibrational properties is evaluated. The splitting energy in the A2Π state is determined to be 50.99 cm‑1, which compares well with the experimental ones. The potential energy curves, transition dipole moments, spectroscopic parameters, and transition probabilities reported in this paper can be considered to be very reliable. The results obtained here can be used as guidelines for detecting these transitions, in particular those that have not been measured in previous experiments or have not been observed in the Sun, comets, stellar atmospheres, dark interstellar clouds, and diffuse interstellar clouds.

Thermal rate coefficients in collinear versus bent transition state reactions: the N+N{sub 2} case study

Energy Technology Data Exchange (ETDEWEB)

Lagana, Antonio; Faginas Lago, Noelia; Rampino, Sergio [Dipartimento di Chimica, Universita di Perugia, 06123 Perugia (Italy); Huarte-Larranaga, FermIn [Computer Simulation and Modeling Lab (CoSMoLab), Parc CientIfic de Barcelona, 08028 Barcelona (Spain); GarcIa, Ernesto [Departamento de Quimica Fisica, Universidad del PaIs Vasco, 01006 Vitoria (Spain)], E-mail: lagana05@gmail.com, E-mail: fhuarte@pcb.ub.es, E-mail: e.garcia@ehu.es

2008-10-15

Zero total angular momentum exact quantum calculations of the probabilities of the N+N{sub 2} reaction have been performed on the L3 potential energy surface having a bent transition state. This has allowed us to work out J-shifting estimates of the thermal rate coefficient based on the calculation of either detailed (state-to-state) or cumulative (multiconfiguration) probabilities. The results obtained are used to compare the numerical outcomes and the concurrent computational machineries of both quantum and semiclassical approaches as well as to exploit the potentialities of the J-shifting model. The implications of moving the barrier to reaction from the previously proposed collinear geometry of the LEPS to the bent one of L3 are also investigated by comparing the related detailed reactive probabilities.

Single-step linking transition from superdeformed to spherical states in {sup 143}Eu

Energy Technology Data Exchange (ETDEWEB)

Atac, A.; Axelsson, A.; Persson, J. [Uppsala Univ. (Sweden)] [and others

1996-12-31

A discrete {gamma}-ray transition which connects the second lowest SD state with a normally deformed one in {sup 143}Eu has been discovered. It has an energy of 3360.6 keV and carries 3.2 % of the full intensity of the SD band. It feeds into a nearly spherical state which is above the I = 35/2{sup +}, E=4947 keV level. The exact placement of the single-step link could, however, not be established due to the especially complicated level scheme in the region of interest. The angular correlation study favours a stretched dipole character for the 3360.6 keV transition. The single-step link agrees well with the previously determined two-step links, both with respect to energy and spin.

Transition through co-optation: Harnessing carbon democracy for clean energy

Science.gov (United States)

Meng, Kathryn-Louise

This dissertation explores barriers to a clean energy transition in the United States. Clean energy is demonstrably viable, yet the pace of clean energy adoption in the U.S. is slow, particularly given the immediate threat of global climate change. The purpose of this dissertation is to examine the factors inhibiting a domestic energy transition and to propose pragmatic approaches to catalyzing a transition. The first article examines the current political-economic and socio-technical energy landscape in the U.S. Fossil fuels are central to the functioning of the American economy. Given this centrality, constellations of power have been constructed around the reliable and affordable access of fossil fuels. The fossil fuel energy regime is comprised of: political-economic networks with vested interests in continued fossil fuel reliance, and fixed infrastructure that is minimally compatible with distributed generation. A transition to clean energy threatens the profitability of fossil fuel regime actors. Harnessing structural critiques from political ecology and process and function-oriented socio-technical systems frameworks, I present a multi-level approach to identifying pragmatic means to catalyzing an energy transition. High-level solutions confront the existing structure, mid-level solutions harness synergy with the existing structure, and low-level solutions lie outside of the energy system or foster the TIS. This is exemplified using a case study of solar development in Massachusetts. Article two presents a case study of the clean energy technological innovation system (TIS) in Massachusetts. I examine the actors and institutions that support cleantech development. Further, I scrutinize the actors and institutions that help sustain the TIS support system. The concept of a catalyst is presented; a catalyst is an actor that serves to propel TIS functions. Catalysts are critical to facilitating anchoring. Strategic corporate partners are identified as powerful

Equilibrium Transitions from Non Renewable Energy to Renewable Energy under Capacity Constraints

OpenAIRE

Amigues, Jean-Pierre; Ayong Le Kama, Alain; Moreaux, Michel

2013-01-01

We study the transition between non-renewable and renewable energy sources with adjustment costs over the production capacity of renewable energy. Assuming constant variable marginal costs for both energy sources, convex adjustment costs and a more expensive renewable energy, we show the following. With sufficiently abundant non-renewable energy endowments, the dynamic equilibrium path is composed of a first time phase of only non-renewable energy use followed by a transition phase substituti...

Search for 2νββ excited state transitions and HPGe characterization for surface events in GERDA phase II

Energy Technology Data Exchange (ETDEWEB)

Lehnert, Bjoern

2016-03-01

} transitions, respectively. These limits are more than two orders of magnitude larger than previous ones and could exclude many old matrix element calculations. In addition to the excited state searches, important measurements and improvements for GERDA Phase II upgrades are performed within this dissertation. 30 new BEGe detectors are characterized for their surface and active volume properties which is an essential ingredient for all future physics analyses in GERDA. These precision measurements reduce the systematic uncertainty of the active volume to a subdominant level. In extension to this, a new model for simulating pulse shapes of n{sup +} electrode surface events is developed. With this model it is demonstrated that the dominant background of {sup 42}K on the detector surfaces can be suppressed by a factor of 145 with an A/E pulse shape cut in Phase II. A further suppression of background is obtained by a liquid argon scintillation light veto. With newly developed Monte Carlo simulations, including the optical scintillation photons, it is demonstrated that {sup 208}Tl in the detectors holders can be suppressed by a factor of 134. {sup 42}K homogeneously distributed in the LAr can be suppressed with this veto in combination with pulse shape cuts by a factor of 170 for BEGe detectors. The characterization measurements and the developed simulation tools presented within this dissertation will help to enhance the sensitivity for all 0/2νββ decay modes and will allow to construct an improved background model in GERDA Phase II.

Non-uniqueness of quantum transition state theory and general dividing surfaces in the path integral space.

Science.gov (United States)

Jang, Seogjoo; Voth, Gregory A

2017-05-07

Despite the fact that quantum mechanical principles do not allow the establishment of an exact quantum analogue of the classical transition state theory (TST), the development of a quantum TST (QTST) with a proper dynamical justification, while recovering the TST in the classical limit, has been a long standing theoretical challenge in chemical physics. One of the most recent efforts of this kind was put forth by Hele and Althorpe (HA) [J. Chem. Phys. 138, 084108 (2013)], which can be specified for any cyclically invariant dividing surface defined in the space of the imaginary time path integral. The present work revisits the issue of the non-uniqueness of QTST and provides a detailed theoretical analysis of HA-QTST for a general class of such path integral dividing surfaces. While we confirm that HA-QTST reproduces the result based on the ring polymer molecular dynamics (RPMD) rate theory for dividing surfaces containing only a quadratic form of low frequency Fourier modes, we find that it produces different results for those containing higher frequency imaginary time paths which accommodate greater quantum fluctuations. This result confirms the assessment made in our previous work [Jang and Voth, J. Chem. Phys. 144, 084110 (2016)] that HA-QTST does not provide a derivation of RPMD-TST in general and points to a new ambiguity of HA-QTST with respect to its justification for general cyclically invariant dividing surfaces defined in the space of imaginary time path integrals. Our analysis also offers new insights into similar path integral based QTST approaches.

Energy efficiency: Lever for the Energy Transition

International Nuclear Information System (INIS)

2012-12-01

The Eco-electric industry group (FFIE, FGME, Gimelec, IGNES, SERCE) has conducted a study to evaluate the energy saving potential of active energy efficiency solutions in the residential and commercial building sectors. Based on field implementations and demonstrators, it has been demonstrated that active energy efficiency can sustainably achieve substantial savings for households, companies and public authorities. Energy Efficiency - Lever for the energy transition presents the results and conclusions of that study, alongside with recommendations for public authority in terms of building retrofit policy for putting France on the best possible 'trajectory' from a budgetary and environmental point of view. (author)

NATO Advanced Research Workshop on Geometrical Derivatives of Energy Surfaces and Molecular Properties

CERN Document Server

Simons, Jack

1986-01-01

The development and computational implementation of analytical expres­ sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and higher energy derivatives as well as property (e.g., dipole moment, polarizability) derivatives are just beginning to be applied to chemical problems. This NATO Advanced Research Workshop focused on analyzing the re­ lative merits of various strategies for deriving the requisite analyti­ cal expressions, for computing necessary integral derivatives and wave­ function parameter derivatives, and for efficiently coding these expres­ sions on conventional scalar machines and vector-oriented computers. The participant list contained many scientist...

Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces

International Nuclear Information System (INIS)

Barbatti, M.; Paier, J.; Lischka, H.

2004-01-01

Multireference configuration interaction with singles and doubles (MR-CISD) calculations have been performed for the optimization of conical intersections and stationary points on the ethylene excited-state energy surfaces using recently developed methods for the computation of analytic gradients and nonadiabatic coupling terms. Basis set dependence and the effect of various choices of reference spaces for the MR-CISD calculations have been investigated. The crossing seam between the S 0 and S 1 states has been explored in detail. This seam connects all conical intersections presently known for ethylene. Major emphasis has been laid on the hydrogen-migration path. Starting in the V state of twisted-orthogonal ethylene, a barrierless path to ethylidene was found. The feasibility of ethylidene formation will be important for the explanation of the relative yield of cis and trans H 2 elimination

Proceedings of the European Conferences on the energy transition

International Nuclear Information System (INIS)

Vergriete, Patrice; Juppe, Alain; Lechevin, Bruno; Delevoye, Jean-Paul; Ben Naceur, Kamel; Lemmet, Sylvie; Marignac, Yves; Berhault, Gilles; Baupin, Denis; Fremont, Jean-Pierre; Roumet, Claire; Ruedinger, Andreas; Rousset, Sophie; Lechevin, Bruno; Castelain, Damien; Monloubou, Philippe; Sauvage, Edouard; Viveret, Patrick; Marland, Peter; Bouchart, Christiane; Vamberg, Henriette; Watteeuw, Filip; Soubeste, Jean-Marc; Geoffroy, Helene; Couet, Emmanuel; Pellerin, Isabelle; Garnier, Nicolas; Frank, Bo; Bjoerkmarker, Aasa Karlsson; Santais, Beatrice; Roger, Christian; Careme, Damien; Aubry, Christine; Dubbeling, Marielle; Fernandes, Jose Sa; Framond, Alain de; Vansintjan, Dirk; Servais, Olivier; Leclercq, Michel; Poize, Noemie; Sefcovic, Maros; Royal, Segolene; Vincent, Isabelle; Gaudin, Thomas; Bailleul, David; Establie d'Argence, Marie-Pierre; Poncet, Emmanuel

2016-01-01

This huge publication contains contributions and sessions of a conference which addressed the following issues: new abilities and professions in the energy sector, perspectives for local and energy policies and for the society after the COP21 and the role of local communities (tools and actions, education, development of cold networks, and so on), a discussion about what happened during the past year with notably the French law for energy transition and a green growth, an overview of the GRHYD demonstrator (the first Power-to-Gas demonstrator in France), how to finance energy transition, how to shift towards a societal transition, sustainable mobility (a city without car made by its inhabitants), urban agriculture as a lever for action for energy transition, the role of citizen in tomorrow's energy, the post-COP21 European, national and local agenda, energy transition and jobs. Workshops and forums related to various aspects related to these issues are also reported

High-energy observations of the state transition of the X-ray nova and black hole candidate XTE J1720-318

DEFF Research Database (Denmark)

Bel, M.C.; Rodriguez, J.; Sizun, P.

2004-01-01

We report the results of extensive high-energy observations of the X-ray transient and black hole candidate XTE J1720-318 performed with INTEGRAL, XMM-Newton and RXTE. The source, which underwent an X-ray outburst in 2003 January, was observed in February in a spectral state dominated by a soft......, typical of a black-hole binary in the so-called High/Soft State. We then followed the evolution of the source outburst over several months using the INTEGRAL Galactic Centre survey observations. The source became active again at the end of March: it showed a clear transition towards a much harder state...... of the black hole X-ray novae class which populate our galactic bulge and we discuss its properties in the frame of the spectral models used for transient black hole binaries....

Noise-and delay-induced phase transitions of the dimer–monomer surface reaction model

International Nuclear Information System (INIS)

Zeng Chunhua; Wang Hua

2012-01-01

Highlights: ► We study the dimer–monomer surface reaction model. ► We show that noise induces first-order irreversible phase transition (IPT). ► Combination of noise and time-delayed feedback induce first- and second-order IPT. ► First- and second-order IPT is viewed as noise-and delay-induced phase transitions. - Abstract: The effects of noise and time-delayed feedback in the dimer–monomer (DM) surface reaction model are investigated. Applying small delay approximation, we construct a stochastic delayed differential equation and its Fokker–Planck equation to describe the state evolution of the DM reaction model. We show that the noise can only induce first-order irreversible phase transition (IPT) characteristic of the DM model, however the combination of the noise and time-delayed feedback can simultaneously induce first- and second-order IPT characteristics of the DM model. Therefore, it is shown that the well-known first- and second-order IPT characteristics of the DM model may be viewed as noise-and delay-induced phase transitions.

Spectroscopic and piezospectroscopic studies of the energy states of boron in silicon

International Nuclear Information System (INIS)

Lewis, R.A.; Fisher, P.; McLean, N.A.

1994-01-01

The p 3/2 optical absorption spectrum of boron impurity in silicon has been re-examined at high resolution. The precise transition energies measured agree with energies previously reported. In addition, energies for several previously unrecognised transitions are given as well as values for the absorption strengths and line widths. The measured transition energies and absorption strengths correlate very well with several recent calculations of binding energies and oscillator strengths, respectively. This excellent agreement between experiment and theory motivates a renumbering of the spectral lines which is not expected to require future modification. High-resolution piezospectroscopy of the p 3/2 series has also been undertaken. Small stresses were used to minimise the effect of interactions and permit accurate determination of the deformation potential constants. The deformation potential constants are found to be in fair agreement with previous experimental values and good agreement with recent theory. Experimental values for several of these are given for the first time, as are isotropic deformation potential constants of several excited states relative to the ground state. 58 refs., 14 figs

Our contribution to the debate on the programming act on energy transition

International Nuclear Information System (INIS)

2014-01-01

This publication states the position of the UFIP (the French Union of oil industries) on the energy context in order to provide a contribution to the French policy for energy transition. It outlines the still very important share of oil in the French energy mix (in primary and final energy, and more particularly in transports), and that, despite the development of other energies, an energy transition is always very slow. It discusses the perspectives for hydrocarbon reserves and production of oil and natural gas. It discusses the possible role shale hydrocarbons may have in the future. It outlines that oil remains the most important energy for mobility, the benefits of conventional fuels, the French energy taxing policy and environmental taxing policy, the issue of security of energy supply (with its different components: exploration-production, refining, logistics and depots, distribution and station network). It outlines the high contribution of oil industry to economic activity and employment in France, and discusses the evolution of the economic situation (margin) of the refining activity

Two photon processes in surface photovoltage spectroscopy

International Nuclear Information System (INIS)

Craig, R.P.; Thurgate, S.M.

1996-01-01

Full text: A significant mid-gap effect has been found in Surface Photovoltage Spectroscopy measurements of cleaved GaAs, InP and Si wafer which is normally interpreted as arising from transitions between surface states and band edges. This large mid-gap effect common to various materials is puzzling as such a high proportion of mid-gap states seems unlikely. Most theories of surface states predict states that tail from the band edges into the gap or states that have a well defined energy in the gap. None propose a large state exactly at E G /2. We recently investigated the variation in SPS spectra with flux density. We find a non-linear correlation in the magnitude of Band-Bending arising from mid-gap and band-gap photon energies. We suggest that the mid-gap feature is due to a two photon absorption process leading to carrier pair generation mediated by mid-gap states in the continuum of band-gap surface states

Transition strategy of the transportation energy and powertrain in China

International Nuclear Information System (INIS)

Wang Hewu; Ouyang Minggao

2007-01-01

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

Surface states in thin versus thick organic quantum wells

International Nuclear Information System (INIS)

Nguyen Ba An; Hanamura, E.

1995-08-01

Surface states are studied in dependence on thickness or organic quantum wells within the nearest layer approximation. It is shown that there is a material-dependent critical thickness. Structures, that have thickness thinner or thicker than the critical one, exhibit qualitatively different characteristics of surface states. Criteria for existence and sign rules for location of energy levels of surface states are established which are general and contain the results of the previous works as particular cases. (author). 18 refs, 3 figs

Non-equipotential magnetic surfaces and mode-transition in tokamaks

International Nuclear Information System (INIS)

Li Xingzhong

1988-01-01

The solution of the Fokker-Planck equation is used to describe a phase transition in velocity space. This transition is related to the mode-transition in tokamaks. After the transition the electrostatic potential on a magnetic surface cannot be considered as a constant. (orig.)

Transitional millisecond pulsars in the low-level accretion state

Science.gov (United States)

Jaodard, Amruta D.; Hessels, Jason W. T.; Archibald, Anne; Bogdanov, Slavko; Deller, Adam; Hernandez Santisteban, Juan; Patruno, Alessandro; D'Angelo, Caroline; Bassa, Cees; Amruta Jaodand

2018-01-01

In the canonical pulsar recycling scenario, a slowly spinning neutron star can be rejuvenated to rapid spin rates by the transfer of angular momentum and mass from a binary companion star. Over the last decade, the discovery of three transitional millisecond pulsars (tMSPs) has allowed us to study recycling in detail. These systems transition between accretion-powered (X-ray) and rotation-powered (radio) pulsar states within just a few days, raising questions such as: what triggers the state transition, when does the recycling process truly end, and what will the radio pulsar’s final spin rate be? Systematic multi-wavelength campaigns over the last decade have provided critical insights: multi-year-long, low-level accretion states showing coherent X-ray pulsations; extremely stable, bi-modal X-ray light curves; outflows probed by radio continuum emission; a surprising gamma-ray brightening during accretion, etc. In my thesis I am trying to bring these clues together to understand the low-level accretion process that recycles a pulsar. For example, recently we timed PSR J1023+0038 in the accretion state and found it to be spinning down ~26% faster compared to the non-accreting radio pulsar state. We are currently conducting simultaneous multi-wavelength campaigns (XMM, HST, Kepler and VLA) to understand the global variability of the accretion flow, as well as high-energy Fermi-LAT observations to probe the gamma-ray emission mechanism. I will highlight these recent developments, while also presenting a broad overview of tMSPs as exciting new laboratories to test low-level accretion onto magnetized neutron stars.

Microwave instability across the transition energy

International Nuclear Information System (INIS)

Lee, S.Y.; Wang, J.M.

1985-01-01

It is well known that during the acceleration of hadrons in a storage ring, the beam always goes above the microwave instability threshold near the transition energy γ /SUB t/ . The reason is that the longitudinal revolution frequency spread of the beam which otherwise provides Landau damping vanishes at the transition energy. The amount of the beam dilution near the transition energy is determined by /tau/ /SUB th/ , the length of time when the beam stays unstable, and the growth rate of the instability. It is pointed out in this paper that /tau/ /SUB th/ is proportional to the fourth power of γ /SUB t/ , and thus the choice of a large γ /SUB t/ is not desirable from this point of view. An analysis is also given of the microwave instability induced beam dilution for the proposed Relativistic Heavy Ion Collider at BNL

Microwave instability across the transition energy

International Nuclear Information System (INIS)

Lee, S.Y.; Wang, J.M.

1985-01-01

It is well known that during the acceleration of hadrons in a storage ring, the beam always goes above the microwave instability threshold near the transition energy γ/sub t/. The reason is that the longitudinal revolution frequency spread of the beam which otherwise provides Landau damping vanishes at the transition energy. The amount of the beam dilution near the transition energy is determined by tau/sub th/, the length of time when the beam stays unstable, and the growth rate of the instability. It is pointed out in this paper that tau/sub th/ is proportional to the fourth power of γ/sub t/, and thus the choice of a large γ/sub t/ is not desirable from this point of view. An analysis is also given of the microwave instability induced beam dilution for the proposed Relativistic Heavy Ion Collider at BNL

TECHNOLOGICAL CHANGE during the ENERGY TRANSITION

NARCIS (Netherlands)

van der Meijden, Gerard; Smulders, Sjak

2018-01-01

The energy transition from fossil fuels to alternative energy sources has important consequences for technological change and resource extraction. We examine these consequences by incorporating a nonrenewable resource and an alternative energy source in a market economy model of endogenous growth

Surface energy of explosive nanoparticles

Science.gov (United States)

Pineau, Nicolas; Bidault, Xavier; Soulard, Laurent

2017-06-01

Recent experimental studies show that nanostructuration has a substantial impact on the detonation of high explosives: a nanostructured one leads to smaller nanodiamonds than a microstructured one. Whether it comes from a higher surface energy or from porosity, the origin of these different behaviors must be investigated. The surface energy of TATB nanoparticles with a radius from 2 nm upto 60 nm has been determined by means of ReaxFF-based simulations. Then, using the Rankine-Hugoniot relations and the equation of states of the bulk material, the contribution of this excess energy to the heating of a shock-compressed nanostructured (and porous) material is evaluated and compared to the thermal effect due to its porosity collapse. A maximum temperature increase of 50 K is found for 4-nm nanoparticles, which remains negligible when compared to the few hundred degrees induced by the compaction work.

Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles

Energy Technology Data Exchange (ETDEWEB)

Chohan, Urslaan K.; Jimenez-Melero, Enrique [School of Materials, The University of Manchester, Manchester M13 9PL (United Kingdom); Dalton Cumbrian Facility, The University of Manchester, Moor Row CA24 3HA (United Kingdom); Koehler, Sven P.K., E-mail: sven.koehler@manchester.ac.uk [Dalton Cumbrian Facility, The University of Manchester, Moor Row CA24 3HA (United Kingdom); School of Chemistry, The University of Manchester, Manchester M13 9PL (United Kingdom); Photon Science Institute, The University of Manchester, Manchester M13 9PL (United Kingdom)

2016-11-30

Highlights: • Potential energy surfaces for H diffusion on Fe(110) calculated. • Full vibrational analysis of surface modes performed. • Vibrational analysis establishes lb site as a transition state to the 3f site. • Pronounced buckling observed in the Fe surface layer. - Abstract: We have computed adsorption energies, vibrational frequencies, surface relaxation and buckling for hydrogen adsorbed on a body-centred-cubic Fe(110) surface as a function of the degree of H coverage. This adsorption system is important in a variety of technological processes such as the hydrogen embrittlement in ferritic steels, which motivated this work, and the Haber–Bosch process. We employed spin-polarised density functional theory to optimise geometries of a six-layer Fe slab, followed by frozen mode finite displacement phonon calculations to compute Fe–H vibrational frequencies. We have found that the quasi-threefold (3f) site is the most stable adsorption site, with adsorption energies of ∼3.0 eV/H for all coverages studied. The long-bridge (lb) site, which is close in energy to the 3f site, is actually a transition state leading to the stable 3f site. The calculated harmonic vibrational frequencies collectively span from 730 to 1220 cm{sup −1}, for a range of coverages. The increased first-to-second layer spacing in the presence of adsorbed hydrogen, and the pronounced buckling observed in the Fe surface layer, may facilitate the diffusion of hydrogen atoms into the bulk, and therefore impact the early stages of hydrogen embrittlement in steels.

Well-Known Distinctive Signatures of Quantum Phase Transition in Shape Coexistence Configuration of Nuclei

Science.gov (United States)

Majarshin, A. Jalili; Sabri, H.

2018-06-01

It is interesting that a change of nuclear shape may be described in terms of a phase transition. This paper studies the quantum phase transition of the U(5) to SO(6) in the interacting boson model (IBM) on the finite number N of bosons. This paper explores the well-known distinctive signatures of transition from spherical vibrational to γ-soft shape phase in the IBM with the variation of a control parameter. Quantum phase transitions occur as a result of properties of ground and excited states levels. We apply an affine \\widehat {SU(1,1)} approach to numerically solve non-linear Bethe Ansatz equation and point out what observables are particularly sensitive to the transition. The main aim of this work is to describe the most prominent observables of QPT by using IBM in shape coexistence configuration. We calculate energies of excited states and signatures of QPT as energy surface, energy ratio, energy differences, quadrupole electric transition rates and expectation values of boson number operators and show their behavior in QPT. These observables are calculated and examined for 98 - 102Mo isotopes.

An experimental investigation of the reflection of low energy electrons from surfaces of 2H-MoS2

International Nuclear Information System (INIS)

Komolov, S.A.; Chadderton, L.T.

1978-01-01

Experiments are described in which a new technique - total current spectroscopy (TCS) - has been used to investigate the energy dependence of the reflection of low energy electrons from clean surfaces of the naturally occuring mineral molybdenite (2H-MoS 2 ). A theory involving both elastic and inelastic scattering of electrons is applied to a band structure calculated for molybdenite by Mattheiss. With relatively few approximations the results of numerical calculations for a TCS spectrum from molybdenite agree surprisingly well with experiment. It is suggested that TCS will prove to be a convenient and sensitive tool for the probing of energy structures in other solid surfaces. For the transition metal dichalcogenide series it should be possible to observe systematic changes in TCS spectra associated with changes in band structure, and subsequently to predict details in the density of states distributions using iterative computer procedures. (Auth.)

QED corrections to the 4p-4d transition energies of copperlike heavy ions

International Nuclear Information System (INIS)

Chen, M. H.; Cheng, K. T.; Johnson, W. R.; Sapirstein, J.

2006-01-01

Quantum electrodynamic (QED) corrections to 4p-4d transition energies of several copperlike ions with Z=70-92 are calculated nonperturbatively in strong external fields to all orders in binding corrections. Dirac-Kohn-Sham potentials are used to account for screening and core-relaxation effects. For the 4p 1/2 -4d 3/2 transition in copperlike bismuth, thorium, and uranium, results are in good agreement with empirical QED corrections deduced from differences between transition energies obtained from recent high-precision electron-beam ion-trap measurements and those calculated with the relativistic many-body perturbation theory (RMBPT). These comparisons provide sensitive tests of QED corrections for high-angular-momentum states in many-electron heavy ions and illustrate the importance of core-relaxation corrections. Comparisons are also made with other theories and with experiments on the 4s-4p transition energies of high-Z Cu-like ions as accuracy checks of the present RMBPT and QED calculations

Submillimeter-wave and far-infrared spectroscopy of high-J transitions of the ground and ν2 = 1 states of ammonia.

Science.gov (United States)

Yu, Shanshan; Pearson, John C; Drouin, Brian J; Sung, Keeyoon; Pirali, Olivier; Vervloet, Michel; Martin-Drumel, Marie-Aline; Endres, Christian P; Shiraishi, Tetsuro; Kobayashi, Kaori; Matsushima, Fusakazu

2010-11-07

Complete and reliable knowledge of the ammonia spectrum is needed to enable the analysis and interpretation of astrophysical and planetary observations. Ammonia has been observed in the interstellar medium up to J=18 and more highly excited transitions are expected to appear in hot exoplanets and brown dwarfs. As a result, there is considerable interest in observing and assigning the high J (rovibrational) spectrum. In this work, numerous spectroscopic techniques were employed to study its high J transitions in the ground and ν(2)=1 states. Measurements were carried out using a frequency multiplied submillimeter spectrometer at Jet Propulsion Laboratory (JPL), a tunable far-infrared spectrometer at University of Toyama, and a high-resolution Bruker IFS 125 Fourier transform spectrometer (FTS) at Synchrotron SOLEIL. Highly excited ammonia was created with a radiofrequency discharge and a dc discharge, which allowed assignments of transitions with J up to 35. One hundred and seventy seven ground state and ν(2)=1 inversion transitions were observed with microwave accuracy in the 0.3-4.7 THz region. Of these, 125 were observed for the first time, including 26 ΔK=3 transitions. Over 2000 far-infrared transitions were assigned to the ground state and ν(2)=1 inversion bands as well as the ν(2) fundamental band. Of these, 1912 were assigned using the FTS data for the first time, including 222 ΔK=3 transitions. The accuracy of these measurements has been estimated to be 0.0003-0.0006 cm(-1). A reduced root mean square error of 0.9 was obtained for a global fit of the ground and ν(2)=1 states, which includes the lines assigned in this work and all previously available microwave, terahertz, far-infrared, and mid-infrared data. The new measurements and predictions reported here will support the analyses of astronomical observations by high-resolution spectroscopy telescopes such as Herschel, SOFIA, and ALMA. The comprehensive experimental rovibrational energy levels

Variation of kinetic energy release with temperature and electron energy for unimolecular ionic transitions

International Nuclear Information System (INIS)

Rabia, M.A.; Fahmy, M.A.

1992-01-01

The kinetic energy released during seven unimolecular ionic transitions, generated from benzyl alcohol and benzyl amine have been studied as a function of ion source temperature and ionizing electron energy. Only, the kinetic energy released during H CN elimination from fragment [C 7 H 8 N]+ ion of benzyl amine displays a temperature dependence. For only two transitions, generated from benzyl alcohol, the kinetic energy released show a significant ionizing electron energy dependence. These results may reveal the role of the internal energy of reacting ions in producing the kinetic energy released some transitions produced from benzyl alcohol

Synthesis and characterization of nanostructured transition metal oxides for energy storage devices

Science.gov (United States)

Kim, Jong Woung

Finding a promising material and constructing a new method to have both high energy and power are key issues for future energy storage systems. This dissertation addresses three different materials systems to resolve those issues. Pseudocapacitive materials such as RuO2 and MnO2 display high capacitance but Nb2O5, displays a different charge storage mechanism, one highly dependent on its crystal phase rather than its surface area. Various sol-gel techniques were used to synthesize the different phases of Nb2O5 and electrochemical testing was used to study their charge storage with some phases displaying comparable charge storage to MnO2. To overcome the electrical limitations of using an insulating material, the core-shell structure (Nb2O 5/C) was also examined and the method could be generalized to improve other pseudocapacitors. Besides electronic conductivity, the diffusion of the electrolyte ions through the shell material is a critical factor for fast charging/discharging in the core-shell structure. This dissertation also involves another topic, a reconfigurable electrode, that displays both high energy and power density. By constructing a reconfigurable electrode which has different electrical properties (metallic or insulating state) depending on the amount of intercalated `guest' ions into `host' material, it can be used as a battery or electrochemical capacitor material in the insulating or metallic state respectively. Metal oxide bronzes having metal-insulator transition were investigated in this study.

Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.

Science.gov (United States)

Welsch, Ralph; Manthe, Uwe

2013-04-28

A strategy for the fast evaluation of Shepard interpolated potential energy surfaces (PESs) utilizing graphics processing units (GPUs) is presented. Speed ups of several orders of magnitude are gained for the title reaction on the ZFWCZ PES [Y. Zhou, B. Fu, C. Wang, M. A. Collins, and D. H. Zhang, J. Chem. Phys. 134, 064323 (2011)]. Thermal rate constants are calculated employing the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach. Results for the ZFWCZ PES are compared to rate constants obtained for other ab initio PESs and problems are discussed. A revised PES is presented. Thermal rate constants obtained for the revised PES indicate that an accurate description of the anharmonicity around the transition state is crucial.

Technological Change during the Energy Transition

NARCIS (Netherlands)

van der Meijden, G.C.; Smulders, J.A.

2014-01-01

The energy transition from fossil fuels to alternative energy sources has important consequences for technological change and resource extraction. We examine these consequences by incorporating a non-renewable resource and an alternative energy source in a market economy model of endogenous growth

Technological Change During the Energy Transition

NARCIS (Netherlands)

van der Meijden, G.C.; Smulders, Sjak A.

2014-01-01

The energy transition from fossil fuels to alternative energy sources has important consequences for technological change and resource extraction. We examine these consequences by incorporating a non-renewable resource and an alternative energy source in a market economy model of endogenous growth

Transition state theory approach to polymer escape from a one dimensional potential well.

Science.gov (United States)

Mökkönen, Harri; Ikonen, Timo; Ala-Nissila, Tapio; Jónsson, Hannes

2015-06-14

The rate of escape of an ideal bead-spring polymer in a symmetric double-well potential is calculated using transition state theory (TST) and the results compared with direct dynamical simulations. The minimum energy path of the transitions becomes flat and the dynamics diffusive for long polymers making the Kramers-Langer estimate poor. However, TST with dynamical corrections based on short time trajectories started at the transition state gives rate constant estimates that agree within a factor of two with the molecular dynamics simulations over a wide range of bead coupling constants and polymer lengths. The computational effort required by the TST approach does not depend on the escape rate and is much smaller than that required by molecular dynamics simulations.

Structure of states and reduced probabilities of electromagnetic transitions in 169Yb

International Nuclear Information System (INIS)

Bonch-Osmolovskaya, N.A.; Morozov, V.A.; Khudajberdyev, Eh.N.

1988-01-01

The effect of accounting the Pauli principle on the structure and energy of nonrotational states of 169 Yb deformed nucleus as well as on reduced probabilities of E2-transitions B(E2) is studied within the framework of the quasiparticle-phonon model (QPM). The amplitudes of states mixing due to Coriolis interaction and reduced probabilities of gamma transition within the framework of nonadiabatic rotation model are also calculated. The results are compared with calculations made within QPM with account of Coriolis interaction but excluding the Pauli principle in the wave state function. It is shown that to describe correctly both the level structure and reduced probabilities B(E2) it is necessary to include all types of interaction : quasiparticle interaction with phonons with account of the Pauli principle in the wave state functions and Coriolis interactions. Now no uniform theoretical approach exists

Band mapping of surface states vs. adsorbate coverage

International Nuclear Information System (INIS)

Rotenberg, E.; Kevan, S.D.; Denlinger, J.D.; Chung, Jin-Wook

1997-01-01

The theory of electron bands, which arises from basic quantum mechanical principles, has been the cornerstone of solid state physics for over 60 years. Simply put, an energy band is an electron state in a solid whose energy varies with its momentum (similar to, but with a more complicated dependence than, how a free electron's energy is proportional to its momentum squared). Much attention over the last 15 years has been given to the study of band structure of surfaces and interfaces, especially as the applications of these two-dimensional systems have become increasingly important to industry and science. The ultraESCA endstation at beamline 7.01 at the Advanced Light Source was developed for very high-energy - (∼50 meV) and angular - ( 12 photons/sec) makes the detailed study of the evolution of bands possible. The authors are interested in learning how, when one forms a chemical bond between a metal and an overlaying atom or molecule, the resulting charge transfer to or from the adsorbate affects the surface bands. In some cases of interest, intermediate coverages lead to different band structure than at the extremes of clean and saturated surfaces. Surfaces of tungsten are particularly interesting, as their atomic geometry has been shown to be exquisitely sensitive to both the surface vibrational and electronic properties. In this study, the authors looked at the surface bands of tungsten ((110) surface), as a function both of coverage and mass of overlaying atoms. The adsorbed atoms were hydrogen and the alkali atoms lithium and cesium

Search for high energy skimming neutrinos at a surface detector array

International Nuclear Information System (INIS)

Vo Van Thuan; Hoang Van Khanh; Pham Ngoc Diep

2010-01-01

In the present study we propose a new method for detection of high energy cosmological muon neutrinos by transition radiations at a medium interface. The emerging electro-magnetic radiations induced by earth-skimming heavy charged leptons are able to trigger a few of aligned neighboring local water Cherenkov stations at a surface detector array similar to the Pierre Auger Observatory. The estimation applied to the model of Gamma Ray Burst induced neutrino fluxes and the spherical earth surface shows a competitive rate of muon neutrino events in the energy range below the GZK cut-off. (author)

No energy transition without a smart network

International Nuclear Information System (INIS)

Funnell, Ian

2015-01-01

Influencing the demand for energy and modifying the means of production while introducing new uses are part of a quite complicated equation. Smart electricity grids are very important for solving this equation and indispensable for the energy transition. Since they deeply alter jobs in this sector, they are forcing industrialists to draw up a genuine strategy. ABB is convinced that a successful energy transition involves using three levers: the evolution of consumer behavior patterns; the regulatory and legal framework; and the deployment of technical solutions. As for the last, ABB can, owing to its strong experiences and skills, advise decision-makers about the changes necessary in existing networks so as to open the way for this transition toward a sustainable world

Radiative capture of slow electrons by tungsten surface

International Nuclear Information System (INIS)

Artamonov, O.M.; Belkina, G.M.; Samarin, S.N.; Yakovlev, I.I.

1987-01-01

Isochromatic spectra of radiation capture of slow electrons by the surface of mono- and polycrystal tungsten recorded on 322 and 405 nm wave lengths are presented. The effect of oxygen adsorption on isochromates of the (110) face of tungsten monocrystal is investigated. The obtained isochromatic spectra are compared with energy band structure of tungsten. Based on the analysis of the obtained experimental results it is assumed that optical transition to the final state at the energy of 7.3 eV relatively to Fermi level is conditioned by surface states of the tungsten face (110)

Geometric effects on surface states in topological insulator Bi2Te3 nanowire

Science.gov (United States)

Sengupta, Parijat; Kubis, Tillman; Povolotskyi, Michael; Klimeck, Gerhard

2012-02-01

Bismuth Telluride (BT) is a 3D topological insulator (TI) with surface states that have energy dispersion linear in momentum and forms a Dirac cone at low energy. In this work we investigate the surface properties of a BT nanowire and demonstrate the existence of TI states. We also show how such states vanish under certain geometric conditions. An atomistic model (sp3d5s* TB) is used to compute the energy dispersion in a BT nanowire. Penetration depth of the surface states is estimated by ratio of Fermi velocity and band-gap. BT possesses a tiny band-gap, which creates small localization of surface states and greater penetration in to the bulk. To offset this large spatial penetration, which is undesirable to avoid a direct coupling between surfaces, we expect that bigger cross-sections of BT nanowires would be needed to obtain stable TI states. Our numerical work validates this prediction. Furthermore, geometry of the nanowire is shown to influence the TI states. Using a combined analytical and numerical approach our results reveal that surface roughness impact electronic structure leading to Rashba type splits along z-direction. Cylindrical and square cross-sections are given as illustrative examples.

Dependency in State Transitions of Wind Turbines

DEFF Research Database (Denmark)

Herp, Jürgen; Ramezani, Mohammad Hossein; S. Nadimi, Esmaeil

2017-01-01

© 2017 IEEE. Turbine states and predicting the transition into failure states ahead of time is important in operation and maintenance of wind turbines. This study presents a method to monitor state transitions of a wind turbine based on the online inference on residuals. In a Bayesian framework...... be abstracted from generated data. Two models are presented: 1) assuming independence and 2) assuming dependence between states. In order to select the right models, machine learning is utilized to update hyperparameters on the conditional probabilities. Comparing fixed to learned hyperparameters points out...... the impact machine learning concepts have on the predictive performance of the presented models. In conclusion, a study on model residuals is performed to highlight the contribution to wind turbine monitoring. The presented algorithm can consistently detect the state transition under various configurations...

Hydrogen-bonded intermediates and transition states during spontaneous and acid-catalyzed hydrolysis of the carcinogen (+)-anti-BPDE.

Science.gov (United States)

Palenik, Mark C; Rodriguez, Jorge H

2014-07-07

Understanding mechanisms of (+)-anti-BPDE detoxification is crucial for combating its mutagenic and potent carcinogenic action. However, energetic-structural correlations of reaction intermediates and transition states during detoxification via hydrolysis are poorly understood. To gain mechanistic insight we have computationally characterized intermediate and transition species associated with spontaneous and general-acid catalyzed hydrolysis of (+)-anti-BPDE. We studied the role of cacodylic acid as a proton donor in the rate limiting step. The computed activation energy (ΔG‡) is in agreement with the experimental value for hydrolysis in a sodium cacodylate buffer. Both types of, spontaneous and acid catalyzed, BPDE hydrolysis can proceed through low-entropy hydrogen bonded intermediates prior to formation of transition states whose energies determine reaction activation barriers and rates.

How to accelerate the energy transition? Opinion of the implementation of the law related to energy transition for a green growth (LTECV). Opinion of the economic, social and environmental Council

International Nuclear Information System (INIS)

Duval, Guillaume; Charru, Madeleine

2018-01-01

This publication states the critical opinion of the French economic, social and environmental Council (CESE) on the French energy policy notably defined within the law on energy transition for a green growth. In a first part, the authors discuss the different ambitious objectives (global objectives and those related to a low carbon strategy, to the energy multi-year programme, and to simplification) and outline the necessity of a better implementation. Then, they address aspects related to governance, and outline the complexity of the organisation at the national level, an insufficient steering, and the fact that territories are now awarded new competencies and that questions remain unanswered as far as means are concerned. The report then proposes a first assessment which reveals that global objectives are difficult to reach, means are insufficient, renovation objectives (for housing and office building) are far from being reached, transports appear to be a weak point in the transition, the taking of these issues into account in agriculture is still insufficient, industry and services display a contrasted situation, energy production and service providers are facing complex evolutions, and renewable energies are facing difficulties in reaching the desired pace. The last part discuss how to accelerate energy transition through a mobilisation of all actors

Solid state synthesis, characterization, surface and catalytic properties of Pr2CoO4 and Pr2NiO4 catalyst

International Nuclear Information System (INIS)

Sinha, K.K.; Indu, N.K.; Sinha, S.K.; Pankaj, A.K.

2008-01-01

Full text: The most interesting non-stoichiometric oxides are found in transition metal and rare earth oxides at higher temperatures. The role of Solid State properties in the catalysis using mixed metal oxide as catalyst have wide applications in fertilizer, Petro-chemical, Pharmaceutical, cosmetic, paint detergents, plastics and food-stuff industries and these are also resistive towards acids and alkalies. The use of catalyst has opened up new process routes or revolutioned the existing process in terms of economics and efficiency and has radically changed the industrial scenario. The use of catalyst is so pervasive today that nearly 70 % of modern chemical processes are based on it at some stage or other and 90% new processes developed are catalytic nature. A series of non-stoichiometric spinel type of oxide catalyst of Praseodymium with cobalt and nickel were synthesized by their oxalates through Solid State reaction technique at different activation temperatures i.e. 600, 700, 800 and 900 deg C. The characterization of catalyst was done by XRD, FTIR and ESR methods. X-ray powder diffraction study shows that catalysts are made up of well grown crystallinities mostly in single phase crystal and system is of orthorhombic structure. FTIR is related to inadequate decomposition of oxalate ion from the Catalyst. The kinetic decomposition of Urea was employed as a model reaction to study the catalytic potentiality of different catalysts. Surface and Catalytic Properties of catalysts were measured. A relation between activation temperature and surface properties like excess surface oxygen (E.S.O.), surface acidity and surface area was observed. A linear relationship between the surface area of the catalyst and the amount of ammonia gas evolved per gm of the sample was observed also. Nickel containing catalysts were found a bit more catalytic active in comparison to cobalt oxide catalysts. Transition metal ions (i.e. Ni 2+ and Co 2+ ions) are mainly responsible for

Fine-structure energy levels, oscillator strengths and transition probabilities in Ni XVI

International Nuclear Information System (INIS)

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

2001-01-01

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

Mapping land water and energy balance relations through conditional sampling of remote sensing estimates of atmospheric forcing and surface states

Science.gov (United States)

Farhadi, Leila; Entekhabi, Dara; Salvucci, Guido

2016-04-01

In this study, we develop and apply a mapping estimation capability for key unknown parameters that link the surface water and energy balance equations. The method is applied to the Gourma region in West Africa. The accuracy of the estimation method at point scale was previously examined using flux tower data. In this study, the capability is scaled to be applicable with remotely sensed data products and hence allow mapping. Parameters of the system are estimated through a process that links atmospheric forcing (precipitation and incident radiation), surface states, and unknown parameters. Based on conditional averaging of land surface temperature and moisture states, respectively, a single objective function is posed that measures moisture and temperature-dependent errors solely in terms of observed forcings and surface states. This objective function is minimized with respect to parameters to identify evapotranspiration and drainage models and estimate water and energy balance flux components. The uncertainty of the estimated parameters (and associated statistical confidence limits) is obtained through the inverse of Hessian of the objective function, which is an approximation of the covariance matrix. This calibration-free method is applied to the mesoscale region of Gourma in West Africa using multiplatform remote sensing data. The retrievals are verified against tower-flux field site data and physiographic characteristics of the region. The focus is to find the functional form of the evaporative fraction dependence on soil moisture, a key closure function for surface and subsurface heat and moisture dynamics, using remote sensing data.

Mediterranean energy transition: 2040 scenario. Executive summary

International Nuclear Information System (INIS)

Ben Jannet Allal, Houda; Guarrera, Lisa; Karbuz, Sohbet; Menichetti, Emanuela; Lescoeur, Bruno; El Agrebi, Hassen; Harrouch, Hamdi; Campana, Dominique; Greaume, Francois; Bedes, Christelle; Bolinches, Christine; Meraud, Thierry; Tappero, Denis; Bosseboeuf, Didier; Lechevin, Bruno; Abaach, Hassan; Damasiotis, Markos; Darras, Marc; Hajjaji, Mourad; Keramane, Abdenour; Khalfallah, Ezzedine; Mourtada, Adel; Osman, Nejib

2016-06-01

The stakes of embarking upon a Mediterranean Energy Transition is essential for countries from both shores of the Mediterranean, especially taking into account the increasing demographics (+105 million by 2040) and the fast growing energy demand in an increasingly constrained context both in terms of energy availability and environmental impacts of conventional energy sources uses. There is a huge, but yet untapped, potential for energy efficiency and renewable energy sources, especially in the South Mediterranean region. By improving energy efficiency and deploying renewables on a large scale, the Mediterranean region would reduce tensions on energy security for importing countries, improve opportunities for exporting ones and reduce energy costs and environmental damages for the whole region. Embarking on an energy transition path will also help improve social welfare in the region and contribute to job creation, among other positive externalities. OME regularly conducts prospective works to 2040, assessing the impact of prolonging current energy trends. Under this Business-As-Usual or so-called 'Conservative' Scenario the situation would evolve critically on all counts over the next 25 years: doubling of energy demand and tripling of electricity consumption, soaring infrastructure and import bills (+443 GW to be installed and doubling of the fossil-fuel imports) and a critical rise in carbon emissions (+45%). Such a scenario, based essentially on fossil fuels, would put further strain on the environment and exacerbate geopolitical tensions in the region. A change of energy trajectory is therefore necessary for all Mediterranean countries to help change current trends and to increase efforts promoting energy efficiency and renewable energies. In this context, MEDENER and OME, based on the 2030-2050 visions of ADEME and the prospective tools of OME, have decided to jointly investigate a Mediterranean Energy Transition Scenario, an ambitious scenario that

Primary transitions between the yrast superdeformed band and low-lying normal deformed states in {sup 194}Pb

Energy Technology Data Exchange (ETDEWEB)

Hauschild, K.; Bernstein, L.A.; Becker, J.A. [Lawrence Livermore National Lab., CA (United States)] [and others

1996-12-31

The observation of one-step `primary` gamma-ray transitions directly linking the superdeformed (SD) states to the normal deformed (ND) low-lying states of known excitation energies (E{sub x}), spins and parities (J{sup {pi}}) is crucial to determining the E{sub x} and J{sup {pi}} of the SD states. With this knowledge one can begin to address some of the outstanding problems associated with SD nuclei, such as the identical band issue, and one can also place more stringent restrictions on theoretical calculations which predict SD states and their properties. Brinkman, et al., used the early implementation of the GAMMASPHERE spectrometer array (32 detectors) and proposed a single, candidate {gamma} ray linking the {sup 194}Pb yrast SD band to the low-lying ND states in {sup 194}Pb. Using 55 detectors in the GAMMASPHERE array Khoo, et al., observed multiple links between the yrast SD band in {sup 194}Hg and the low-lying level scheme and conclusively determined E{sub x} and J of the yrast SD states. Here the authors report on an experiment in which Gammasphere with 88 detectors was used and the E{sub x} and J{sup {pi}} values of the yrast SD states in {sup 194}Pb were uniquely determined. Twelve one-step linking transitions between the yrast SD band and low-lying states in {sup 194}Pb have been identified, including the transition proposed by Brinkman. These transitions have been placed in the level scheme of {sup 194}Pb using coincidence relationships and agreements between the energies of the primary transitions and the energy differences in level spacings. Furthermore, measurements of angular asymmetries have yielded the multipolarities of the primaries which have allowed J{sup {pi}} assignments of the {sup 194}Pb SD states to be unambiguously determined for the first time without a priori assumptions about the character of SD bands. A study performed in parallel to this work using the EUROGAM-II array reports similar, but somewhat less extensive, results.

Formation of Surface and Quantum-Well States in Ultra Thin Pt Films on the Au(111 Surface

Directory of Open Access Journals (Sweden)

Igor V. Silkin

2017-12-01

Full Text Available The electronic structure of the Pt/Au(111 heterostructures with a number of Pt monolayers n ranging from one to three is studied in the density-functional-theory framework. The calculations demonstrate that the deposition of the Pt atomic thin films on gold substrate results in strong modifications of the electronic structure at the surface. In particular, the Au(111 s-p-type Shockley surface state becomes completely unoccupied at deposition of any number of Pt monolayers. The Pt adlayer generates numerous quantum-well states in various energy gaps of Au(111 with strong spatial confinement at the surface. As a result, strong enhancement in the local density of state at the surface Pt atomic layer in comparison with clean Pt surface is obtained. The excess in the density of states has maximal magnitude in the case of one monolayer Pt adlayer and gradually reduces with increasing number of Pt atomic layers. The spin–orbit coupling produces strong modification of the energy dispersion of the electronic states generated by the Pt adlayer and gives rise to certain quantum states with a characteristic Dirac-cone shape.

Multi-year programming of energy - The energy transition for a green growth

International Nuclear Information System (INIS)

2016-01-01

This document gathers several documents. It contains the decree related to the definition of the multi-year programming of energy (in France), and then a synthesis of this policy which addresses its main objectives: to define a coherent framework for action for energy transition, to improve energy efficiency and reduce the consumption of fossil energies, to accelerate the development of renewable energies, to maintain a high level of security of supply while complying with environmental requirements, to prepare tomorrow's energy system, to develop a clean mobility, and to take economic and social of energy transition into account and to act with territories. The next documents address the implementation framework of the multi-year programming of energy, aspects related to energy demand management, aspects related to energy supply, aspects related to security of supply, to the development of infrastructures and to the flexibility of the electricity system, the strategy for the development of a clean mobility, aspects related to social and economic impacts, aspects related to the French western isles. A report is also proposed as an environmental strategic assessment of this programming and of its part related to the strategy for the development of a clean mobility. The opinion of Environmental Authority on this programming is also provided, as well as an information note published as an answer to this opinion. A debate of the national council for energy transition is included, as well as the opinion of the High Council for Energy, the texts of several amendments notably proposed by EDF, and the opinion of the expert committee for energy transition

Energy landscapes of resting-state brain networks

Directory of Open Access Journals (Sweden)

Takamitsu eWatanabe

2014-02-01

Full Text Available During rest, the human brain performs essential functions such as memory maintenance, which are associated with resting-state brain networks (RSNs including the default-mode network (DMN and frontoparietal network (FPN. Previous studies based on spiking-neuron network models and their reduced models, as well as those based on imaging data, suggest that resting-state network activity can be captured as attractor dynamics, i.e., dynamics of the brain state toward an attractive state and transitions between different attractors. Here, we analyze the energy landscapes of the RSNs by applying the maximum entropy model, or equivalently the Ising spin model, to human RSN data. We use the previously estimated parameter values to define the energy landscape, and the disconnectivity graph method to estimate the number of local energy minima (equivalent to attractors in attractor dynamics, the basin size, and hierarchical relationships among the different local minima. In both of the DMN and FPN, low-energy local minima tended to have large basins. A majority of the network states belonged to a basin of one of a few local minima. Therefore, a small number of local minima constituted the backbone of each RSN. In the DMN, the energy landscape consisted of two groups of low-energy local minima that are separated by a relatively high energy barrier. Within each group, the activity patterns of the local minima were similar, and different minima were connected by relatively low energy barriers. In the FPN, all dominant energy were separated by relatively low energy barriers such that they formed a single coarse-grained global minimum. Our results indicate that multistable attractor dynamics may underlie the DMN, but not the FPN, and assist memory maintenance with different memory states.

Theoretical study of adsorption of organic phosphines on transition metal surfaces

Science.gov (United States)

Lou, Shujie; Jiang, Hong