WorldWideScience

Sample records for chemically significant energies

  1. Spectroscopic probes of vibrationally excited molecules at chemically significant energies

    Energy Technology Data Exchange (ETDEWEB)

    Rizzo, T.R. [Univ. of Rochester, NY (United States)

    1993-12-01

    This project involves the application of multiple-resonance spectroscopic techniques for investigating energy transfer and dissociation dynamics of highly vibrationally excited molecules. Two major goals of this work are: (1) to provide information on potential energy surfaces of combustion related molecules at chemically significant energies, and (2) to test theoretical modes of unimolecular dissociation rates critically via quantum-state resolved measurements.

  2. Is the Lamb shift chemically significant?

    Science.gov (United States)

    Dyall, Kenneth G.; Bauschlicher, Charles W., Jr.; Schwenke, David W.; Pyykko, Pekka; Arnold, James (Technical Monitor)

    2001-01-01

    The contribution of the Lamb shift to the atomization energies of some prototype molecules, BF3, AlF3, and GaF3, is estimated by a perturbation procedure. It is found to be in the range of 3-5% of the one-electron scalar relativistic contribution to the atomization energy. The maximum absolute value is 0.2 kcal/mol for GaF3. These sample calculations indicate that the Lamb shift is probably small enough to be neglected for energetics of molecules containing light atoms if the target accuracy is 1 kcal/mol, but for higher accuracy calculations and for molecules containing heavy elements it must be considered.

  3. Energy and Chemical Change

    Science.gov (United States)

    1993-01-01

    Heisenberg, 1925; Bo,’n and Jordan , 1925; Dirac, 1925; Born, Heisenberg and Jordan , 1926. 2. It was only in the 1930’s that Lie algebras were being used...Heisenberg, W. and Jordan , P. (1926), Zur Quantenmechanik. II, Z. Physik 35, 556. Born, M. and Jordan , P. (1925), Zur Quantenmechanik, Z. Phy ik 34...Farantos, S.C., Huxley , P. and Varandas, A.J.C. (1984), Molecu lar Potential Energy Func ions, Wiley, Chiches:.r. Nesbitt, D.. (1988), High-Resolution

  4. The Geometry And Significance Of Weak Energy

    CERN Document Server

    Parks, A D

    2000-01-01

    Summary: The theory of weak values for quantum mechanical observables has come to serve as a useful basis for contemporary discussions concerning such varied topics as the tunnelling-time controversy and quantum stochastic processes. An intrinsic complex-valued weak energy has recently been observed experimentally and reported in the literature. In this paper it is shown that: (a) the real and imaginary valued parts of this weak energy have geometric interpretations related to a phase acquired from parallel transport in Hilbert space and the variational dynamics occurring in the associated projective Hilbert space, respectively; (b) the weak energy defines functions which translate correlation amplitudes and probabilities in time; (c) correlation probabilities can be controlled by manipulating the weak energy and there exists a condition of weak stationarity that guarantees their time invariance; and (d) a time-weak energy uncertainty relation of the usual form prevails when a suitable set of dynamical constr...

  5. Progress of energy system with chemical-looping combustion

    Institute of Scientific and Technical Information of China (English)

    JIN HongGuang; HONG Hui; HAN Tao

    2009-01-01

    Chemical-looping combustion with zero energy penalty of CO2 separation is a significant breakthrough in resolving energy and environment problems for power generation systems. This paper summarizes the research on energy systems with chemical-looping combustion conducted in recent years, discloses the underlying mechanism of energy release of chemical-looping combustion, describes the trends of the key technology development, and presents the proposed chemicaMooping combustion thermal cycles. This paper may provide a new direction to the synthesis of the next-generation energy system compatible with environment.

  6. Development of renewable energy in China:significance & strategic objectives

    Institute of Scientific and Technical Information of China (English)

    Du Xiangwan; Huang Qili; Li Junfeng

    2009-01-01

    Based on CAE's research report, this paper illustrates the background and purposes of the development strat-egy research of renewable energy in China, emphasizes the significance of developing renewable energy in China, gives the strategic positions and development objectives of renewable energy in China in the first half of 21st century and con-tributes to green house gas emissions reduction and environmental protection in China.

  7. Significance of chemical recognition cues is context dependent in ants

    DEFF Research Database (Denmark)

    Bos, N.; Guerrieri, F.J.; d'Ettorre, P.

    2010-01-01

    Recognition of group members is of fundamental importance in social animals, allowing individuals to protect resources against intruders and parasites, as well as ensuring social cohesion within the group. In ants and other social insects, social recognition relies on multicomponent chemical...... been suggested that associative learning might play a role in nestmate recognition. We investigated whether Camponotus aethiops ants can associate a complete cuticular hydrocarbon profile, consisting of about 40 compounds, with a food reward and whether the new association, developed in an appetitive...... context, affects aggression against non-nestmates carrying the hydrocarbon profile associated with food. Individual ant workers were able to associate the non-nestmate chemical profile with food. However, conditioned ants were still aggressive when encountering a non-nestmate carrying the odour profile...

  8. Fuels and chemicals from biomass using solar thermal energy

    Science.gov (United States)

    Giori, G.; Leitheiser, R.; Wayman, M.

    1981-01-01

    The significant nearer term opportunities for the application of solar thermal energy to the manufacture of fuels and chemicals from biomass are summarized, with some comments on resource availability, market potential and economics. Consideration is given to the production of furfural from agricultural residues, and the role of furfural and its derivatives as a replacement for petrochemicals in the plastics industry.

  9. Systematic Error Estimation for Chemical Reaction Energies

    CERN Document Server

    Simm, Gregor N

    2016-01-01

    For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to provide sufficiently accurate data, especially for molecules containing transition metals. Due to the huge number of intermediates that need to be studied for all but the simplest chemical processes, DFT is to date the only method that is computationally feasible. Here, we present a Bayesian framework for DFT that allows for error estimation of calculated properties. Since the optimal choice of parameters in present-day density functionals is strongly system dependent, we advocate for a system-focused re-parameterization. While, at first sight, this approach conflicts with the first-principles character of DFT that should make it in principle system independent, we deliberately introduce system dependence because we can then assign a stochastically meaningful error to the syste...

  10. Minimum Energy Pathways for Chemical Reactions

    Science.gov (United States)

    Walch, S. P.; Langhoff, S. R. (Technical Monitor)

    1995-01-01

    Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives useful results for a number of chemically important systems. The talk will focus on a number of applications to reactions leading to NOx and soot formation in hydrocarbon combustion.

  11. Computed potential energy surfaces for chemical reactions

    Science.gov (United States)

    Walch, Stephen P.

    1994-01-01

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

  12. Wavelet Scattering Regression of Quantum Chemical Energies

    CERN Document Server

    Hirn, Matthew; Poilvert, Nicolas

    2016-01-01

    We introduce multiscale invariant dictionaries to estimate quantum chemical energies of organic molecules, from training databases. Molecular energies are invariant to isometric atomic displacements, and are Lipschitz continuous to molecular deformations. Similarly to density functional theory (DFT), the molecule is represented by an electronic density function. A multiscale invariant dictionary is calculated with wavelet scattering invariants. It cascades a first wavelet transform which separates scales, with a second wavelet transform which computes interactions across scales. Sparse scattering regressions give state of the art results over two databases of organic planar molecules. On these databases, the regression error is of the order of the error produced by DFT codes, but at a fraction of the computational cost.

  13. 77 FR 75390 - Significant New Use Rules on Certain Chemical Substances

    Science.gov (United States)

    2012-12-20

    ..., automotive coating, wastewater treatment, solid waste. CAS number: 1392095-50-9. Chemical substance... AGENCY 40 CFR Parts 9 and 721 RIN 2070-AB27 Significant New Use Rules on Certain Chemical Substances... significant new use rules (SNURs) under ] the Toxic Substances Control Act (TSCA) for 9 chemical...

  14. Northeastern Center for Chemical Energy Storage (NECCES)

    Energy Technology Data Exchange (ETDEWEB)

    Whittingham, M. Stanley [Stony Brook Univ., NY (United States)

    2015-07-31

    The chemical reactions that occur in batteries are complex, spanning a wide range of time and length scales from atomic jumps to the entire battery structure. The NECCES team of experimentalists and theorists made use of, and developed new methodologies to determine how model compound electrodes function in real time, as batteries are cycled. The team determined that kinetic control of intercalation reactions (reactions in which the crystalline structure is maintained) can be achieved by control of the materials morphology and explains and allows for the high rates of many intercalation reactions where the fundamental properties might indicate poor behavior in a battery application. The small overvoltage required for kinetic control is technically effective and economically feasible. A wide range of state-of-the-art operando techniques was developed to study materials under realistic battery conditions, which are now available to the scientific community. The team also investigated the key reaction steps in conversion electrodes, where the crystal structure is destroyed on reaction with lithium and rebuilt on lithium removal. These so-called conversion reactions have in principle much higher capacities, but were found to form very reactive discharge products that reduce the overall energy efficiency on cycling. It was found that by mixing either the anion, as in FeOF, or the cation, as in Cu1-yFeyF2, the capacity on cycling could be improved. The fundamental understanding of the reactions occurring in electrode materials gained in this study will allow for the development of much improved battery systems for energy storage. This will benefit the public in longer lived electronics, higher electric vehicle ranges at lower costs, and improved grid storage that also enables renewable energy supplies such as wind and solar.

  15. 76 FR 75794 - Significant New Use Rules on Certain Chemical Substances; Withdrawal of Two Chemical Substances

    Science.gov (United States)

    2011-12-05

    ... July 27, 1989 (54 FR 31314). The docket for the direct final SNURs for these two chemical substances... entities is provided in the Federal Register issue of October 5, 2011 (76 FR 61566) (FRL-8880-2). If you..., 1345 (d) and (e), 1361; E.O. 11735, 38 FR 21243, 3 CFR, 1971-1975 Comp. p. 973; 42 U.S.C. 241,...

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

    Energy Technology Data Exchange (ETDEWEB)

    Sabine Brueske, Caroline Kramer, Aaron Fisher

    2015-06-01

    Energy bandwidth studies of U.S. manufacturing sectors can serve as foundational references in framing the range (or bandwidth) of potential energy savings opportunities. This bandwidth study examines energy consumption and potential energy savings opportunities in U.S. chemical manufacturing. The study relies on multiple sources to estimate the energy used in the production of 74 individual chemicals, representing 57% of sector-wide energy consumption. Energy savings opportunities for individual chemicals and for 15 subsectors of chemicals manufacturing are based on technologies currently in use or under development; these potential savings are then extrapolated to estimate sector-wide energy savings opportunity.

  17. Chemically and Thermally Stable High Energy Density Silicone Composites Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Thermal energy storage systems with 300 ? 1000 kJ/kg energy density through either phase changes or chemical heat absorption are sought by NASA. This proposed effort...

  18. Predictive Maintenance (PdM) Centralization for Significant Energy Savings

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Dale

    2010-09-15

    Cost effective predictive maintenance (PdM) technologies and basic energy calculations can mine energy savings form processes or maintenance activities. Centralizing and packaging this information correctly empowers facility maintenance and reliability professionals to build financial justification and support for strategies and personnel to weather global economic downturns and competition. Attendees will learn how to: Systematically build a 'pilot project' for applying PdM and tracking systems; Break down a typical electrical bill to calculate energy savings; Use return on investment (ROI) calculations to identify the best and highest value options, strategies and tips for substantiating your energy reduction maintenance strategies.

  19. Significant sink of ocean-eddy energy near western boundaries

    Science.gov (United States)

    Zhai, Xiaoming; Johnson, Helen L.; Marshall, David P.

    2010-09-01

    Ocean eddies generated through instability of the mean flow are a vital component of the energy budget of the global ocean. In equilibrium, the sources and sinks of eddy energy have to be balanced. However, where and how eddy energy is removed remains uncertain. Ocean eddies are observed to propagate westwards at speeds similar to the phase speeds of classical Rossby waves, but what happens to the eddies when they encounter the western boundary is unclear. Here we use a simple reduced-gravity model along with satellite altimetry data to show that the western boundary acts as a `graveyard' for the westward-propagating ocean eddies. We estimate a convergence of eddy energy near the western boundary of approximately 0.1-0.3TW, poleward of 10° in latitude. This energy is most probably scattered into high-wavenumber vertical modes, resulting in energy dissipation and diapycnal mixing. If confirmed, this eddy-energy sink will have important implications for the ocean circulation.

  20. Significance of absolute energy scale for physics at BESⅢ

    Institute of Scientific and Technical Information of China (English)

    FU Cheng-Dong; MO Xiao-Hu

    2008-01-01

    The effects of absolute energy calibration on BESⅢ physics are discussed in detail,which mainly involve the effects on τ mass measurement,cross section scan measurement,and generic error determination in other measurements.

  1. Closed loop chemical systems for energy storage and transmission (chemical heat pipe). Final report

    Energy Technology Data Exchange (ETDEWEB)

    Vakil, H.B.; Flock, J.W.

    1978-02-01

    The work documents the anlaysis of closed loop chemical systems for energy storage and transmission, commonly referred to as the Chemical Heat Pipe (CHP). Among the various chemical reaction systems and sources investigated, the two best systems were determined to be the high temperature methane/steam reforming reaction (HTCHP) coupled to a Very High Temperature Gas Cooled Reactor (VHTR) and the lower temperature, cyclohexane dehydrogenation reaction (LTCHP) coupled to existing sources such as coal or light water reactors. Solar and other developing technologies can best be coupled to the LTCHP. The preliminary economic and technical analyses show that both systems could transport heat at an incremental cost of approximately $1.50/GJ/160 km (in excess of the primary heat cost of $2.50/GJ), at system efficiencies above 80%. Solar heat can be transported at an incremental cost of $3/GJ/160 km. The use of the mixed feed evaporator concept developed in this work contributes significantly to reducing the transportation cost and increasing the efficiency of the system. The LTCHP shows the most promise of the two systems if the technical feasibility of the cyclic closed loop chemical reaction system can be established. An experimental program for establishing this feasibility is recommended. Since the VHTR is several years away from commercial demonstration and the HTCHP chemical technology is well developed, future HTCHP programs should be aimed at VHTR and interface problems.

  2. Estimation of Radiative Efficiency of Chemicals with Potentially Significant Global Warming Potential

    Data.gov (United States)

    U.S. Environmental Protection Agency — The set of commercially available chemical substances in commerce that may have significant global warming potential (GWP) is not well defined. Although there are...

  3. A new principle of synthetic cascade utilization of chemical energy and physical energy

    Institute of Scientific and Technical Information of China (English)

    JIN; Hongguang; HONG; Hui; WANG; Baoqun; HAN; Wei; LIN; Rum

    2005-01-01

    We propose a new principle of the cascade utilization of both chemical energy and physical energy in energy systems with the integration of chemical processes and thermal cycles. Particularly, a general equation of energy levels of substance, Gibbs free energy of chemical reaction and physical energy is explicitly founded. On the basis of this equation, a chemical-looping combustion and an indirect combustion are investigated. Furthermore, a mechanism of energy release, with the combination of decreasing the energy level of Gibbs free energy and upgrading the energy level of low or middle- temperature thermal energy, is clarified. The promising results obtained here establish a theoretical basis for the further investigation of multi-function systems in which energy and the environment are compatible, and create a new approach to improve the performance of traditional thermal cycles.

  4. Anisotropy vs chemical composition at ultra-high energies

    CERN Document Server

    Lemoine, Martin

    2009-01-01

    This paper proposes and discusses a test of the chemical composition of ultra-high energy cosmic rays that relies on the anisotropy patterns measured as a function of energy. In particular, we show that if one records an anisotropy signal produced by heavy nuclei of charge Z above an energy E_{thr}, one should record an even stronger (possibly much stronger) anisotropy at energies >E_{thr}/Z due to the proton component that is expected to be associated with the sources of the heavy nuclei. This conclusion remains robust with respect to the parameters characterizing the sources and it does not depend at all on the modelling of astrophysical magnetic fields. As a concrete example, we apply this test to the most recent data of the Pierre Auger Observatory. Assuming that the anisotropy reported above 55EeV is not a statistical accident, and that no significant anisotropy has been observed at energies 10^{45}Z^{-2}erg/s. Using this bound in conjunction with the above conclusions, we argue that the current PAO data...

  5. 78 FR 12684 - Proposed Significant New Use Rules on Certain Chemical Substances

    Science.gov (United States)

    2013-02-25

    ... things, that potentially exposed employees wear specified respirators unless actual measurements of the..., reinforcement additive. Based on test data on the PMN substance, and SAR analysis of test data on structurally... additives, mechanical reinforcement additives, energy storage additives, and chemical intermediates....

  6. Producing Bio-Based Bulk Chemicals Using Industrial Biotechnology Saves Energy and Combats Climate Change

    NARCIS (Netherlands)

    Hermann, B.G.; Blok, K.; Patel, M.K.

    2007-01-01

    The production of bulk chemicals from biomass can make a significant contribution to solving two of the most urgent environmental problems: climate change and depletion of fossil energy. We analyzed current and future technology routes leading to 15 bulk chemicals using industrial biotechnology and

  7. Chemical Expansion: Implications for Electrochemical Energy Storage and Conversion Devices

    DEFF Research Database (Denmark)

    Bishop, S.R.; Marrocchelli, D.; Chatzichristodoulou, Christodoulos;

    2014-01-01

    Many energy-related materials rely on the uptake and release of large quantities of ions, for example, Li+ in batteries, H+ in hydrogen storage materials, and O2− in solid-oxide fuel cell and related materials. These compositional changes often result in large volumetric dilation of the material...... modeling and an overview of factors impacting chemical expansion. We discuss the implications of chemical expansion for mechanical stability and functionality in the energy applications above, as well as in other oxide-based systems. The use of chemical expansion as a new means to probe other materials...

  8. Chemical dynamics in time and energy space

    Energy Technology Data Exchange (ETDEWEB)

    Myers, J.D.

    1993-04-01

    The development of a versatile picosecond ultraviolet/vacuum ultraviolet temporal spectrometer and its potential use for measuring internal energy redistribution in isolated molecules are described in detail. A detailed description of the double-pass Nd:YAG amplifier and the dye amplifiers is given with the pulse energies achieved in the visible, ultraviolet, and vacuum ultraviolet. The amplified visible pulses are shown to be of sub-picosecond duration and near transform limited. The instrument`s temporal response ({le}10 ps) is derived from an instrument limited measurement of the dissociation lifetime of methyl iodide at 266 nm. The methyl iodide experiment is used to discuss the various sources of noise and background signals that are intrinsic to this type of experiment. Non-time-resolved experiments measuring the branching ratio and kinetic energy distributions of products from the 193 nm photodissociation of cyclopentadiene and thiophene are presented. These studies were done using the molecular beam Photofragment Translational Spectroscopy (PTS) technique. The results from the cyclopentadiene experiment confirm that H atom elimination to yield the cyclopentadienyl radical is the dominant dissociation channel. A barrier of {ge}5 kcal/mol can be understood in terms of the delocalization of the radical electron of the cyclopentadienyl fragment. A concerted elimination yielding cyclopropene and acetylene was also observed and is proposed to occur via a bicyclo-[2.1.0]pent-2-ene intermediate. Two other channels, yielding acetylene plus the CH{sub 2}CHCH triplet carbene, and CH{sub 2} plus 1-buten-3-yne, are postulated to occur via ring opening. The implications of the experimental results for bulk thermal oxidation and pyrolysis models are discussed. The thiophene experiment shows six competing dissociation channels. The postulated intermediates for the various thiophene dissociation channels include bicyclo, ring opened, and possibly ring contracted forms.

  9. Chemical dynamics in time and energy space

    Energy Technology Data Exchange (ETDEWEB)

    Myers, James Douglas [Univ. of California, Berkeley, CA (United States)

    1993-04-01

    The development of a versatile picosecond ultraviolet/vacuum ultraviolet temporal spectrometer and its potential use for measuring internal energy redistribution in isolated molecules are described in detail. A detailed description of the double-pass Nd:YAG amplifier and the dye amplifiers is given with the pulse energies achieved in the visible, ultraviolet, and vacuum ultraviolet. The amplified visible pulses are shown to be of sub-picosecond duration and near transform limited. The instrument`s temporal response (≤10 ps) is derived from an instrument limited measurement of the dissociation lifetime of methyl iodide at 266 nm. The methyl iodide experiment is used to discuss the various sources of noise and background signals that are intrinsic to this type of experiment. Non-time-resolved experiments measuring the branching ratio and kinetic energy distributions of products from the 193 nm photodissociation of cyclopentadiene and thiophene are presented. These studies were done using the molecular beam Photofragment Translational Spectroscopy (PTS) technique. The results from the cyclopentadiene experiment confirm that H atom elimination to yield the cyclopentadienyl radical is the dominant dissociation channel. A barrier of ≥5 kcal/mol can be understood in terms of the delocalization of the radical electron of the cyclopentadienyl fragment. A concerted elimination yielding cyclopropene and acetylene was also observed and is proposed to occur via a bicyclo-[2.1.0]pent-2-ene intermediate. Two other channels, yielding acetylene plus the CH2CHCH triplet carbene, and CH2 plus 1-buten-3-yne, are postulated to occur via ring opening. The implications of the experimental results for bulk thermal oxidation and pyrolysis models are discussed. The thiophene experiment shows six competing dissociation channels. The postulated intermediates for the various thiophene dissociation channels include bicyclo, ring opened, and possibly ring contracted

  10. A new approach of cascade utilization of the chemical energy of fuel

    Institute of Scientific and Technical Information of China (English)

    HAN Wei; JIN Hongguang; LIN Rumou

    2006-01-01

    The indirect release of chemical energy of fuel is investigated, and a new mechanism is proposed to identify the cascade utilization of chemical energy of fuel more clearly. Based on the concept of energy level, the internal phenomenon of the indirect chemical energy release is disclosed, and the equations of energy level describing the utilization of chemical energy and thermal energy during the indirect chemical energy release process are obtained. From theoretical analysis, we find that the superiority of the indirect chemical energy release of fuel comes from the cascade utilization of the fuel's chemical energy. Moreover, the cascade utilization of chemical energy is verified by the investigation of CRGT (chemically recuperated gas turbine). As a result, the thermal exergy obtained from the chemical energy release of fuel increases by 2 % -3 %. The results obtained here may help a deeper understanding of indirect chemical energy release of fuel and provide a theoretical basis for the synthesis of innovative energy systems.

  11. Electrochemical energy engineering: a new frontier of chemical engineering innovation.

    Science.gov (United States)

    Gu, Shuang; Xu, Bingjun; Yan, Yushan

    2014-01-01

    One of the grand challenges facing humanity today is a safe, clean, and sustainable energy system where combustion no longer dominates. This review proposes that electrochemical energy conversion could set the foundation for such an energy system. It further suggests that a simple switch from an acid to a base membrane coupled with innovative cell designs may lead to a new era of affordable electrochemical devices, including fuel cells, electrolyzers, solar hydrogen generators, and redox flow batteries, for which recent progress is discussed using the authors' work as examples. It also notes that electrochemical energy engineering will likely become a vibrant subdiscipline of chemical engineering and a fertile ground for chemical engineering innovation. To realize this vision, it is necessary to incorporate fundamental electrochemistry and electrochemical engineering principles into the chemical engineering curriculum.

  12. Chemical kinetics study of hydrocarbon regeneration from organic matter in carbonate source rocks and its significance

    Institute of Scientific and Technical Information of China (English)

    LU ShuangFang; ZHONG NingNing; XUE HaiTao; PAN ChangChun; LI JiJun; LI HongTao

    2007-01-01

    In the comparison research of hydrocarbon regeneration, a low maturity carbonate source rock is heated to different temperatures in a gold tube to obtain a series of samples with different maturities. Then, the heated samples, before and after extraction, are subjected to Rock-Eval pyrolysis through a thermal simulation of hydrocarbon regeneration in order to inspect pyrolysis characteristics and probe into the characteristics of the chemical kinetics of each sample. The results indicate that, whether hydrocarbon regeneration peak is delayed or advanced, the potential of hydrocarbon regeneration is closely related to the expulsion amount and breakdown maturity of primary hydrocarbon generation. After extraction, the average activation energy of artificially maturated samples increases with the in creasing maturity, but the chemical kinetic properties of un-extracted samples decrease. The calibrated chemical kinetic models that describe extracted and un-extracted samples are applied to the Bohai Bay and the Songliao Basin, and the results indicate that the combination of the two models can explain some contradictory conclusions previously reported. These results also facilitate the quantitative evaluation of the amount of hydrocarbon regeneration by the chemical kinetic method.

  13. Chemical kinetics study of hydrocarbon regeneration from organic matter in carbonate source rocks and its significance

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    In the comparison research of hydrocarbon regeneration, a low maturity carbonate source rock is heated to different temperatures in a gold tube to obtain a series of samples with different maturities. Then, the heated samples, before and after extraction, are subjected to Rock-Eval pyrolysis through a thermal simulation of hydrocarbon regeneration in order to inspect pyrolysis characteristics and probe into the characteristics of the chemical kinetics of each sample. The results indicate that, whether hy- drocarbon regeneration peak is delayed or advanced, the potential of hydrocarbon regeneration is closely related to the expulsion amount and breakdown maturity of primary hydrocarbon generation. After extraction, the average activation energy of artificially maturated samples increases with the in- creasing maturity, but the chemical kinetic properties of un-extracted samples decrease. The calibrated chemical kinetic models that describe extracted and un-extracted samples are applied to the Bohai Bay and the Songliao Basin, and the results indicate that the combination of the two models can explain some contradictory conclusions previously reported. These results also facilitate the quantitative evaluation of the amount of hydrocarbon regeneration by the chemical kinetic method.

  14. 78 FR 50026 - Energy Efficiency and Conservation Loan Program Finding of No Significant Impact

    Science.gov (United States)

    2013-08-16

    ... Rural Utilities Service Energy Efficiency and Conservation Loan Program Finding of No Significant Impact... (RUS) has made a finding of no significant impact (FONSI) for implementing its new Energy Efficiency... 12 to authorize energy audits and energy efficiency measures and devices to reduce demand on...

  15. Estimation of Radiative Efficiency of Chemicals with Potentially Significant Global Warming Potential.

    Science.gov (United States)

    Betowski, Don; Bevington, Charles; Allison, Thomas C

    2016-01-19

    Halogenated chemical substances are used in a broad array of applications, and new chemical substances are continually being developed and introduced into commerce. While recent research has considerably increased our understanding of the global warming potentials (GWPs) of multiple individual chemical substances, this research inevitably lags behind the development of new chemical substances. There are currently over 200 substances known to have high GWP. Evaluation of schemes to estimate radiative efficiency (RE) based on computational chemistry are useful where no measured IR spectrum is available. This study assesses the reliability of values of RE calculated using computational chemistry techniques for 235 chemical substances against the best available values. Computed vibrational frequency data is used to estimate RE values using several Pinnock-type models, and reasonable agreement with reported values is found. Significant improvement is obtained through scaling of both vibrational frequencies and intensities. The effect of varying the computational method and basis set used to calculate the frequency data is discussed. It is found that the vibrational intensities have a strong dependence on basis set and are largely responsible for differences in computed RE values.

  16. Increasing significance of advanced physical/chemical processes in the development and application of sustainable wastewater treatment systems

    Institute of Scientific and Technical Information of China (English)

    Wim RULKENS

    2008-01-01

    The awareness of the problem of the scarcity of water of high quality has strongly changed the approach of wastewater treatment. Currently, there is an increasing need for the beneficial reuse of treated wastewater and to recover valuable products and energy from the wastewater. Because microbiological treatment methods are, only to a limited part, able to satisfy these needs, the role and significance of physical/chemical pro-cesses in wastewater treatment are gaining more and more interest. The specific future role and aim of the various physical/chemical treatment processes can be categorized in five groups: improvement of the perform-ance of microbiological treatment processes, achieve-ment of the high quality required for reuse of the effluent, recovery of valuable components and energy from the wastewater for beneficial reuse, desalination of brackish water and seawater, and treatment of con-centrated liquid or solid waste residues produced in a wastewater treatment process. Development of more environmentally sustainable wastewater treatment chains in which physical/chemical processes play a cru-cial role, also requires application of process control and modeling strategies. This is briefly introduced by the elaboration of treatment scenarios for three specific wastewaters.

  17. AIScore chemically diverse empirical scoring function employing quantum chemical binding energies of hydrogen-bonded complexes.

    Science.gov (United States)

    Raub, Stephan; Steffen, Andreas; Kämper, Andreas; Marian, Christel M

    2008-07-01

    In this work we report on a novel scoring function that is based on the LUDI model and focuses on the prediction of binding affinities. AIScore extends the original FlexX scoring function using a chemically diverse set of hydrogen-bonded interactions derived from extensive quantum chemical ab initio calculations. Furthermore, we introduce an algorithmic extension for the treatment of multifurcated hydrogen bonds (XFurcate). Charged and resonance-assisted hydrogen bond energies and hydrophobic interactions as well as a scaling factor for implicit solvation were fitted to experimental data. To this end, we assembled a set of 101 protein-ligand complexes with known experimental binding affinities. Tightly bound water molecules in the active site were considered to be an integral part of the binding pocket. Compared to the original FlexX scoring function, AIScore significantly improves the prediction of the binding free energies of the complexes in their native crystal structures. In combination with XFurcate, AIScore yields a Pearson correlation coefficient of R P = 0.87 on the training set. In a validation run on the PDBbind test set we achieved an R P value of 0.46 for 799 attractively scored complexes, compared to a value of R P = 0.17 and 739 bound complexes obtained with the FlexX original scoring function. The redocking capability of AIScore, on the other hand, does not fully reach the good performance of the original FlexX scoring function. This finding suggests that AIScore should rather be used for postscoring in combination with the standard FlexX incremental ligand construction scheme.

  18. Solar-to-Chemical Energy Conversion with Photoelectrochemical Tandem Cells.

    Science.gov (United States)

    Sivula, Kevin

    2013-01-01

    Efficiently and inexpensively converting solar energy into chemical fuels is an important goal towards a sustainable energy economy. An integrated tandem cell approach could reasonably convert over 20% of the sun's energy directly into chemical fuels like H2 via water splitting. Many different systems have been investigated using various combinations of photovoltaic cells and photoelectrodes, but in order to be economically competitive with the production of H2 from fossil fuels, a practical water splitting tandem cell must optimize cost, longevity and performance. In this short review, the practical aspects of solar fuel production are considered from the perspective of a semiconductor-based tandem cell and the latest advances with a very promising technology - metal oxide photoelectrochemical tandem cells - are presented.

  19. Proceedings of the DOE chemical energy storage and hydrogen energy systems contracts review

    Energy Technology Data Exchange (ETDEWEB)

    1980-02-01

    Sessions were held on electrolysis-based hydrogen storage systems, hydrogen production, hydrogen storage systems, hydrogen storage materials, end-use applications and system studies, chemical heat pump/chemical energy storage systems, systems studies and assessment, thermochemical hydrogen production cycles, advanced production concepts, and containment materials. (LHK)

  20. Producing bio-based bulk chemicals using industrial biotechnology saves energy and combats climate change.

    Science.gov (United States)

    Hermann, B G; Blok, K; Patel, M K

    2007-11-15

    The production of bulk chemicals from biomass can make a significant contribution to solving two of the most urgent environmental problems: climate change and depletion of fossil energy. We analyzed current and future technology routes leading to 15 bulk chemicals using industrial biotechnology and calculated their CO2 emissions and fossil energy use. Savings of more than 100% in non-renewable energy use and greenhouse gas emissions are already possible with current state of the art biotechnology. Substantial further savings are possible for the future by improved fermentation and downstream processing. Worldwide CO2 savings in the range of 500-1000 million tons per year are possible using future technology. Industrial biotechnology hence offers excellent opportunities for mitigating greenhouse gas emissions and decreasing dependence on fossil energy sources and therefore has the potential to make inroads into the existing chemical industry.

  1. Significant chemical burns associated with dermal exposure to laundry pod detergent.

    Science.gov (United States)

    Russell, Jason L; Wiles, Devin A; Kenney, Brian; Spiller, Henry A

    2014-09-01

    Concentrated laundry pods have been reported to cause significant clinical effects including oropharyngeal burns and respiratory distress requiring intubation. Dermal burns have been reported, but no incidents of serious isolated dermal injury have been published. We report a case of significant, isolated dermal injury as a result of dermal exposure to a concentrated laundry detergent pod. Total body surface area partial thickness burns in this case were estimated at approximately 2 % with an additional 4-5 % of total body surface area (TBSA) displaying superficial burns/chemical dermatitis. Health-care providers should be aware of this complication and should perform thorough dermal decontamination in the event of an exposure. Parents should be educated regarding the dangers associated with dermal exposure to laundry pod compounds and the need to secure these items away from children as well as proper decontamination techniques should an exposure occur.

  2. Energy use and energy intensity of the U.S. chemical industry

    Energy Technology Data Exchange (ETDEWEB)

    Worrell, E.; Phylipsen, D.; Einstein, D.; Martin, N.

    2000-04-01

    The U.S. chemical industry is the largest in the world, and responsible for about 11% of the U.S. industrial production measured as value added. It consumes approximately 20% of total industrial energy consumption in the U.S. (1994), and contributes in similar proportions to U.S. greenhouse gas emissions. Surprisingly, there is not much information on energy use and energy intensity in the chemical industry available in the public domain. This report provides detailed information on energy use and energy intensity for the major groups of energy-intensive chemical products. Ethylene production is the major product in terms of production volume of the petrochemical industry. The petrochemical industry (SIC 2869) produces a wide variety of products. However, most energy is used for a small number of intermediate compounds, of which ethylene is the most important one. Based on a detailed assessment we estimate fuel use for ethylene manufacture at 520 PJ (LHV), excluding feedstock use. Energy intensity is estimated at 26 GJ/tonne ethylene (LHV), excluding feedstocks.The nitrogenous fertilizer production is a very energy intensive industry, producing a variety of fertilizers and other nitrogen-compounds. Ammonia is the most important intermediate chemical compound, used as basis for almost all products. Fuel use is estimated at 268 PJ (excluding feedstocks) while 368 PJ natural gas is used as feedstock. Electricity consumption is estimated at 14 PJ. We estimate the energy intensity of ammonia manufacture at 39.3 GJ/tonne (including feedstocks, HHV) and 140 kWh/tonne, resulting in a specific primary energy consumption of 40.9 GJ/tonne (HHV), equivalent to 37.1 GJ/tonne (LHV). Excluding natural gas use for feedstocks the primary energy consumption is estimated at 16.7 GJ/tonne (LHV). The third most important product from an energy perspective is the production of chlorine and caustic soda. Chlorine is produced through electrolysis of a salt-solution. Chlorine production is

  3. BOOK REVIEW: “MATERIALS, CHEMICALS & ENERGY FROM FOREST BIOMASS”

    OpenAIRE

    2008-01-01

    Recently an excellent book on lignocellulosic-based biomass has been published. The book can be expected to profoundly impact research and development for sustainable science and engineering. For this reason we have decided to provide our readers with a review of this new ACS Press book entitled “Materials, Chemicals & Energy from Forest Biomass” edited by Dimitris S. Argyropoulos from NC State University. The book features unique, peer-reviewed chapters that were submitted to the American C...

  4. Heterocyclyl linked anilines and benzaldehydes as precursors for biologically significant new chemical entities

    Indian Academy of Sciences (India)

    Raman K Verma; Vijay Kumar; Prithwish Ghosh; Lalit K Wadhwa

    2012-09-01

    Benzylidene and benzyl thiazolidinediones, oxazolidinediones, isoxazolidinediones and their acyclic analogs like alpha alkylthio/alkoxy phenylpropanoic acids, beta-keto esters and tyrosine-based compounds possess broad therapeutic potential in general and as Peroxisome Proliferator Activated Receptors (PPARs) agonists in particular in the management of hyperglycemia and hyperlipidaemia for the treatment of Type 2 Diabetes (T2D). We have synthesised and characterized some novel and suitably substituted heterocyclyl linked benzaldehydes and anilines, which can be easily and very readily derivatized to all the above mentioned classes to generate new chemical entities of broader biological significance. Synthesis of their benzylidene thiazolidinedione and diethyl malonate and also benzyl diethyl malonate and alpha-bromoesters derivatives is reported in some of the cases in the present work.

  5. G-protein-coupled receptors and their (Bio) chemical significance win 2012 Nobel Prize in Chemistry.

    Science.gov (United States)

    Lin, Hsi-Hsien

    2013-01-01

    G-protein-coupled receptors (GPCRs) are seven transmembrane cell surface proteins specialized in cellular communication. These receptors represent a major gateway through which cells convert external cues into intracellular signals and respond with appropriate actions. While the effects of hormones, neurotransmitters, and drugs on cells, tissues, organs, and even whole organisms are well described, the molecular identity of the direct targets and the diverse signaling mechanisms of these biological ligands have been slow and hard to define. The Nobel Prize in Chemistry for the year 2012 acknowledges the importance of GPCRs in these processes, especially for the contribution of Profs Robert J. Lefkowitz and Brian K. Kobilka to the studies of GPCRs. In this brief review, the seminal works accomplished by the two GPCR pioneers are summarized and the (bio) chemical significance of GPCRs in health and disease is discussed.

  6. G-protein-Coupled Receptors and Their (Bio Chemical Significance Win 2012 Nobel Prize in Chemistry

    Directory of Open Access Journals (Sweden)

    Hsi-Hsien Lin

    2013-06-01

    Full Text Available G-protein-coupled receptors (GPCRs are seven transmembrane cell surface proteins specialized in cellular communication. These receptors represent a major gateway through which cells convert external cues into intracellular signals and respond with appropriate actions. While the effects of hormones, neurotransmitters, and drugs on cells, tissues, organs, and even whole organisms are well described, the molecular identity of the direct targets and the diverse signaling mechanisms of these biological ligands have been slow and hard to define. The Nobel Prize in Chemistry for the year 2012 acknowledges the importance of GPCRs in these processes, especially for the contribution of Profs Robert J. Lefkowitz and Brian K. Kobilka to the studies of GPCRs. In this brief review, the seminal works accomplished by the two GPCR pioneers are summarized and the (bio chemical significance of GPCRs in health and disease is discussed.

  7. 75 FR 57169 - Significant New Use Rules on Certain Chemical Substances

    Science.gov (United States)

    2010-09-20

    ... results. CFR citation: 40 CFR 721.10209. PMN Number P-09-130 Chemical name: Soybean oil, epoxidized...) in rodents. The 28-day oral study should include, for all test doses, a neurotoxicity functional.../chemical properties of the PMN substance, as described in the New Chemical Program's PBT category (64...

  8. Thermal energy storage. [by means of chemical reactions

    Science.gov (United States)

    Grodzka, P. G.

    1975-01-01

    The principles involved in thermal energy storage by sensible heat, chemical potential energy, and latent heat of fusion are examined for the purpose of evolving selection criteria for material candidates in the low ( 0 C) and high ( 100 C) temperature ranges. The examination identifies some unresolved theoretical considerations and permits a preliminary formulation of an energy storage theory. A number of candidates in the low and high temperature ranges are presented along with a rating of candidates or potential candidates. A few interesting candidates in the 0 to 100 C region are also included. It is concluded that storage by means of reactions whose reversibility can be controlled either by product removal or by catalytic means appear to offer appreciable advantages over storage with reactions whose reversability cannot be controlled. Among such advantages are listed higher heat storage capacities and more favorable options regarding temperatures of collection, storage, and delivery. Among the disadvantages are lower storage efficiencies.

  9. Quarterly Progress Report for the Chemical and Energy Research Section of the Chemical Technology Division: April-June 1998

    Energy Technology Data Exchange (ETDEWEB)

    Jubin, R.T.

    1999-04-01

    This report summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) during th eperiod April-June 1998. The section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications.

  10. Progress Report for the Chemical and Energy Research Section of the Chemical Technology Division: July-December 1998

    Energy Technology Data Exchange (ETDEWEB)

    Jubin, R.T.

    1999-06-01

    This report summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) during the period July-December 1998. The section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications.

  11. ANALYSIS OF THERMAL-CHEMICAL CHARACTERISTICS OF BIOMASS ENERGY PELLETS

    Directory of Open Access Journals (Sweden)

    Zorica Gluvakov

    2014-09-01

    Full Text Available In modern life conditions, when emphasis is on environmental protection and sustainable development, fuels produced from biomass are increasingly gaining in importance, and it is necessary to consider the quality of end products obtained from biomass. Based on the existing European standards, collected literature and existing laboratory methods, this paper presents results of testing individual thermal - chemical properties of biomass energy pellets after extrusion and cooling the compressed material. Analysing samples based on standard methods, data were obtained on the basis of which individual thermal-chemical properties of pellets were estimated. Comparing the obtained results with the standards and literature sources, it can be said that moisture content, ash content and calorific values are the most important parameters for quality analysis which decide on applicability and use-value of biomass energy pellets, as biofuel. This paper also shows the impact of biofuels on the quality of environmental protection. The conclusion provides a clear statement of quality of biomass energy pellets.

  12. Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions

    Directory of Open Access Journals (Sweden)

    Ranajit Saha

    2016-11-01

    Full Text Available The validity of the maximum hardness principle (MHP is tested in the cases of 50 chemical reactions, most of which are organic in nature and exhibit anomeric effect. To explore the effect of the level of theory on the validity of MHP in an exothermic reaction, B3LYP/6-311++G(2df,3pd and LC-BLYP/6-311++G(2df,3pd (def2-QZVP for iodine and mercury levels are employed. Different approximations like the geometric mean of hardness and combined hardness are considered in case there are multiple reactants and/or products. It is observed that, based on the geometric mean of hardness, while 82% of the studied reactions obey the MHP at the B3LYP level, 84% of the reactions follow this rule at the LC-BLYP level. Most of the reactions possess the hardest species on the product side. A 50% null hypothesis is rejected at a 1% level of significance.

  13. Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions.

    Science.gov (United States)

    Saha, Ranajit; Pan, Sudip; Chattaraj, Pratim K

    2016-11-05

    The validity of the maximum hardness principle (MHP) is tested in the cases of 50 chemical reactions, most of which are organic in nature and exhibit anomeric effect. To explore the effect of the level of theory on the validity of MHP in an exothermic reaction, B3LYP/6-311++G(2df,3pd) and LC-BLYP/6-311++G(2df,3pd) (def2-QZVP for iodine and mercury) levels are employed. Different approximations like the geometric mean of hardness and combined hardness are considered in case there are multiple reactants and/or products. It is observed that, based on the geometric mean of hardness, while 82% of the studied reactions obey the MHP at the B3LYP level, 84% of the reactions follow this rule at the LC-BLYP level. Most of the reactions possess the hardest species on the product side. A 50% null hypothesis is rejected at a 1% level of significance.

  14. Significance of mixed function oxidases for evaluation of the harmful effects of chemicals on exposed persons

    Energy Technology Data Exchange (ETDEWEB)

    Popov, T.

    1983-01-01

    The significance of the mixed function oxidases (MFO) for hygienic toxicology is determined by the exceptional role of that enzyme system in the biotransformation of xenobiotics. On the other hand, the changes in MFO activity are some of the basic mechanisms in organism adaptation to repeated toxic exposures. An original method is elaborated for the assessment of MFO activity, used in the examinations of workers, exposed to carbon sulphide, polycyclic aromatic hydrocarbons, organic solvents, vinylchloride and styrene. Representative groups from the population, that live in a region with strongly polluted atmospheric air were studied. The results obtained reveal that the alterations in MFO activity are an early manifestation of compensatory strain of adaptive mechanisms of organisms and could be used in the diagnosis of premorbid states with chemical etiology, in checking the conformity of MAC in force, for the purposes of vocational selection, etc. The method is easy to perform and could be used for the purposes of therapeutic-diagnostic activity in some other medical specialties: gastroenterology, infectious diseases, etc.

  15. Thermodynamic analysis of alternate energy carriers, hydrogen and chemical heat pipes

    Science.gov (United States)

    Cox, K. E.; Carty, R. H.; Conger, W. L.; Soliman, M. A.; Funk, J. E.

    1976-01-01

    Hydrogen and chemical heat pipes were proposed as methods of transporting energy from a primary energy source (nuclear, solar) to the user. In the chemical heat pipe system, primary energy is transformed into the energy of a reversible chemical reaction; the chemical species are then transmitted or stored until the energy is required. Analysis of thermochemical hydrogen schemes and chemical heat pipe systems on a second law efficiency or available work basis show that hydrogen is superior especially if the end use of the chemical heat pipe is electrical power.

  16. Significance of vapor phase chemical reactions on CVD rates predicted by chemically frozen and local thermochemical equilibrium boundary layer theories

    Science.gov (United States)

    Gokoglu, Suleyman A.

    1988-01-01

    This paper investigates the role played by vapor-phase chemical reactions on CVD rates by comparing the results of two extreme theories developed to predict CVD mass transport rates in the absence of interfacial kinetic barrier: one based on chemically frozen boundary layer and the other based on local thermochemical equilibrium. Both theories consider laminar convective-diffusion boundary layers at high Reynolds numbers and include thermal (Soret) diffusion and variable property effects. As an example, Na2SO4 deposition was studied. It was found that gas phase reactions have no important role on Na2SO4 deposition rates and on the predictions of the theories. The implications of the predictions of the two theories to other CVD systems are discussed.

  17. Chemical engineering challenges and investment opportunities in sustainable energy.

    Science.gov (United States)

    Heller, Adam

    2008-01-01

    The chemical and energy industries are transforming as they adjust to the new era of high-priced petroleum and severe global warming. As a result of the transformation, engineering challenges and investment opportunities abound. Rapid evolution and fast growth are expected in cathode and anode materials as well as polymeric electrolytes for vehicular batteries and in high-performance polymer-ceramic composites for wind turbines, fuel-efficient aircraft, and lighter and safer cars. Unique process-engineering opportunities exist in sand-oil, coal, and possibly also shale liquefaction to produce transportation fuel; and also in genetic engineering of photosynthesizing plants and other organisms for their processing into high-performance biodegradable polymers and high-value-added environmentally friendly chemicals. Also, research on the feasibility of mitigation of global warming through enhancement of CO(2) uptake by the southern oceans by fertilization with trace amounts of iron is progressing. Because chemical engineers are uniquely well trained in mathematical modeling of mass transport, flow, and mixing, and also in cost analysis, they are likely to join the oceanographers and marine biologists in this important endeavor.

  18. Energy gap in tunneling spectroscopy: effect of the chemical potential shift

    Science.gov (United States)

    Fedotov, N. I.; Zaitsev-Zotov, S. V.

    2016-12-01

    We study the effect of a shift of the chemical potential level on the tunneling conductance spectra. In the systems with gapped energy spectra, significant chemical-potential dependent distortions of the differential tunneling conductance curves, dI/dV, arise in the gap region. An expression is derived for the correction of the dI/dV, which in a number of cases was found to be large. The sign of the correction depends on the chemical potential level position with respect to the gap. The correction of the dI/dV associated with the chemical potential shift has a nearly linear dependence on the tip-sample separation z and vanishes at z → 0.

  19. Quarterly progress report for the Chemical and Energy Research Section of the Chemical Technology Division: January--March 1997

    Energy Technology Data Exchange (ETDEWEB)

    Jubin, R.T.

    1998-01-01

    This report summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division (CTD) at Oak Ridge National Laboratory (ORNL) during the period January--March 1997. Created in March 1997 when the CTD Chemical Development and Energy Research sections were combined, the Chemical and Energy Research Section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications. The report describes the various tasks performed within seven major areas of research: Hot Cell Operations, Process Chemistry and Thermodynamics, Molten Salt Reactor Experiment (MSRE) Remediation Studies, Chemistry Research, Separations and Materials Synthesis, Solution Thermodynamics, and Biotechnology Research. The name of a technical contact is included with each task described in the report, and readers are encouraged to contact these individuals if they need additional information.

  20. Understanding and tuning nanostructured materials for chemical energy conversion

    Science.gov (United States)

    Jian, Guoqiang

    The conversion of energy that employs chemical reaction is termed chemical energy conversion. In my dissertation, I have focused on chemical energy conversion systems involving energetic materials and lithium ion batteries, where performance is strongly dependent on the properties of materials and their architecture. The objective of this study is to enhance our understanding and tuning of nanostructured materials that might find application toward energetic materials and electrode materials in lithium ion batteries. Rapid heating diagnostics tools, i.e. temperature-jump techniques, have been used to study the ignition of aluminum nanoparticles, nanothermite reaction mechanism and metal oxides nanoparticles decomposition under rapid heating conditions (˜105-106 K/s). Time-resolved mass spectra results support the hypothesis that Al containing species diffuse outwards through the oxide shell. Low effective activation energies were found for metal oxides nanoparticles decomposition at high heating rates, implying the mass transfer control at high heating rates. The role of oxygen release from oxidizer in nanothermite reactions have been examined for several different systems, including some using microsized oxidizer (i.e., nano-Al/micro-I 2O5). In particular, for periodate based nanothermites, direct evidence from high heating rate SEM and mass spectrometry results support that direct gas phase oxygen release from oxidizer decomposition is critical in its ignition and combustion. Efforts have also been made to synthesize nanostructured materials for nanoenergetic materials and lithium ion batteries applications. Hollow CuO spheres were synthesized by aerosol spray pyrolysis, employing a gas blowing mechanism for the formation of hollow structure during aerosol synthesis. The materials synthesized as oxidizers in nanothermite demonstrated superior performance, and of particular note, periodate salts based nanothermite demonstrated the best gas generating performance

  1. Long-term energy efficiency analysis requires solid energy statistics. The case of the German basic chemical industry

    Energy Technology Data Exchange (ETDEWEB)

    Saygin, D.; Worrell, E.; Weiss, M.; Patela, M.K. [Utrecht University, Copernicus Institute of Sustainable Development, Faculty of Geosciences, Heidelberglaan 2, 3584 CS Utrecht (Netherlands); Tam, C.; Trudeau, N. [International Energy Agency IEA, 9 rue de la Federation, 75739 Paris Cedex 15 (France); Gielen, D.J. [International Renewable Energy Agency IRENA, IITC, Robert-Schuman-Platz 3, 53175 Bonn (Germany)

    2012-08-15

    Analyzing the chemical industry's energy use is challenging because of the sector's complexity and the prevailing uncertainty in energy use and production data. We develop an advanced bottom-up model (PIE-Plus) which encompasses the energy use of the 139 most important chemical processes. We apply this model in a case study to analyze the German basic chemical industry's energy use and energy efficiency improvements in the period between 1995 and 2008. We compare our results with data from the German Energy Balances and with data published by the International Energy Agency (IEA). We find that our model covers 88% of the basic chemical industry's total final energy use (including non-energy use) as reported in the German Energy Balances. The observed energy efficiency improvements range between 2.2 and 3.5% per year, i.e., they are on the higher side of the values typically reported in literature. Our results point to uncertainties in the basic chemical industry's final energy use as reported in the energy statistics and the specific energy consumption values. More efforts are required to improve the quality of the national and international energy statistics to make them usable for reliable monitoring of energy efficiency improvements of the chemical industry.

  2. LongTerm Energy Efficiency Analysis Requires Solid Energy Statistics: The case of the German Basic Chemical Industry

    NARCIS (Netherlands)

    Saygin, D.; Worrell, E.; Tam, C.; Trudeau, N.; Gielen, D.J.; Weiss, M.; Patel, M.K.

    2012-01-01

    Analyzing the chemical industry’s energy use is challenging because of the sector’s complexity and the prevailing uncertainty in energy use and production data. We develop an advanced bottom-up model (PIE-Plus) which encompasses the energy use of the 139 most important chemical processes. We apply t

  3. 78 FR 27048 - Significant New Use Rules on Certain Chemical Substances

    Science.gov (United States)

    2013-05-09

    ... casting, wastewater treatment, solid waste. CAS number: 1391739-82-4. Chemical substance definition: The waste solids produced from the treatment of wastewaters during aluminum and iron casting, machining and... analogous cationic surfactants, EPA predicts toxicity to aquatic organisms may occur at concentrations...

  4. 76 FR 81447 - Proposed Significant New Use Rules on Certain Chemical Substances

    Science.gov (United States)

    2011-12-28

    ... mechanical properties of rubbers, plastics, and lubricants; and a compound for use as an additive to increase... soluble particulates, including some carbon-based nano-sized chemicals, and test data correlating lung... device, and a compound that improves the mechanical properties of lubricants and plastics (P-09-142,...

  5. Energy, chemical disequilibrium, and geological constraints on Europa.

    Science.gov (United States)

    Hand, Kevin P; Carlson, Robert W; Chyba, Christopher F

    2007-12-01

    Europa is a prime target for astrobiology. The presence of a global subsurface liquid water ocean and a composition likely to contain a suite of biogenic elements make it a compelling world in the search for a second origin of life. Critical to these factors, however, may be the availability of energy for biological processes on Europa. We have examined the production and availability of oxidants and carbon-containing reductants on Europa to better understand the habitability of the subsurface ocean. Data from the Galileo Near-Infrared Mapping Spectrometer were used to constrain the surface abundance of CO(2) to 0.036% by number relative to water. Laboratory results indicate that radiolytically processed CO(2)-rich ices yield CO and H(2)CO(3); the reductants H(2)CO, CH(3)OH, and CH(4) are at most minor species. We analyzed chemical sources and sinks and concluded that the radiolytically processed surface of Europa could serve to maintain an oxidized ocean even if the surface oxidants (O(2), H(2)O(2), CO(2), SO(2), and SO(4) (2)) are delivered only once every approximately 0.5 Gyr. If delivery periods are comparable to the observed surface age (30-70 Myr), then Europa's ocean could reach O(2) concentrations comparable to those found in terrestrial surface waters, even if approximately 10(9) moles yr(1) of hydrothermally delivered reductants consume most of the oxidant flux. Such an ocean would be energetically hospitable for terrestrial marine macrofauna. The availability of reductants could be the limiting factor for biologically useful chemical energy on Europa.

  6. Processes and environmental significance of the subglacial chemical deposits in Tianshan Mountains

    Institute of Scientific and Technical Information of China (English)

    LIU; Gengnian; LUO; Risheng; CAO; Jun

    2005-01-01

    On the bedrock surface of Glacier No.1 in the headwater of Urumqi River, Tianshan Mts., well layered and crystallized subglacial calcite precipitations were discovered. Based on observations and analysis of the surface form, sedimentary texture and structure, and chemical composition of the deposits, clues about the subglacial processes and environment are deduced. The radial-growth crustation texture of the deposits, which builds up in the saturated CaCO3 solution, proves the existence of pressure melting water and water films under Glacier No.1; and their rhythmic beddings, dissolved planes and unconformable contacts show that the water films responsible for the formation of these structures were in a wide range of spatial as well as temporal variations. Though formed under continental glacier in non-limestone area, the deposits are quite similar to those formed under temperate glaciers in limestone areas, a fact that shows a similar process of chemical precipitation between the two. Hence the enrichment of calcium in the subglacial melting water and the process of precipitation have actually little to do with the bedrock lithology and the glacier types. The cemented detritus in the deposits are rich in Fe and Al while depleted in K, Na and Si; also the included clay mineral consists mainly of illite, which reveals some weak chemical weathering under the continental glacier. The subglacial CaCO3 precipitates when plenty of Ca++ melt into the subglacial melting water on a comparatively enclosed ice-bedrock interface under a high CO2 partial pressure, the forming of subglacial chemical deposits therefore offers unequivocal evidence for the ongoing of subglacial chemical reactions.

  7. Quarterly Progress Report for the Chemical and Energy Research Section of the Chemical Technology Division: January-March 1998

    Energy Technology Data Exchange (ETDEWEB)

    Jubin, R.T.

    1999-03-01

    This report summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) during the period January-March 1998. The section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy driven technologies and advanced chemical separations for nuclear and waste applications. The report describes the various tasks performed within nine major areas of research: Hot Cell Operations, Process Chemistry and Thermodynamics, Molten Salt Reactor Experiment (MSRE) Remediation Studies, Chemistry Research, Biotechnology, Separations and Materials Synthesis, Fluid Structure and Properties, Biotechnology Research, and Molecular Studies.

  8. Chemical energy in an introductory physics course for the life sciences

    OpenAIRE

    2013-01-01

    Energy is a complex idea that cuts across scientific disciplines. For life science students, an approach to energy that incorporates chemical bonds and chemical reactions is better equipped to meet the needs of life sciences students than a traditional introductory physics approach that focuses primarily on mechanical energy. We present a curricular sequence, or thread, designed to build up students' understanding of chemical energy in an introductory physics course for the life sciences. Thi...

  9. Tuning the Emission Energy of Chemically Doped Graphene Quantum Dots

    Directory of Open Access Journals (Sweden)

    Noor-Ul-Ain

    2016-11-01

    Full Text Available Tuning the emission energy of graphene quantum dots (GQDs and understanding the reason of tunability is essential for the GOD function in optoelectronic devices. Besides material-based challenges, the way to realize chemical doping and band gap tuning also pose a serious challenge. In this study, we tuned the emission energy of GQDs by substitutional doping using chlorine, nitrogen, boron, sodium, and potassium dopants in solution form. Photoluminescence data obtained from (Cl- and N-doped GQDs and (B-, Na-, and K-doped GQDs, respectively exhibited red- and blue-shift with respect to the photoluminescence of the undoped GQDs. X-ray photoemission spectroscopy (XPS revealed that oxygen functional groups were attached to GQDs. We qualitatively correlate red-shift of the photoluminescence with the oxygen functional groups using literature references which demonstrates that more oxygen containing groups leads to the formation of more defect states and is the reason of observed red-shift of luminescence in GQDs. Further on, time resolved photoluminescence measurements of Cl- and N-GQDs demonstrated that Cl substitution in GQDs has effective role in radiative transition whereas in N-GQDs leads to photoluminescence (PL quenching with non-radiative transition to ground state. Presumably oxidation or reduction processes cause a change of effective size and the bandgap.

  10. Templated assembly of photoswitches significantly increases the energy-storage capacity of solar thermal fuels.

    Science.gov (United States)

    Kucharski, Timothy J; Ferralis, Nicola; Kolpak, Alexie M; Zheng, Jennie O; Nocera, Daniel G; Grossman, Jeffrey C

    2014-05-01

    Large-scale utilization of solar-energy resources will require considerable advances in energy-storage technologies to meet ever-increasing global energy demands. Other than liquid fuels, existing energy-storage materials do not provide the requisite combination of high energy density, high stability, easy handling, transportability and low cost. New hybrid solar thermal fuels, composed of photoswitchable molecules on rigid, low-mass nanostructures, transcend the physical limitations of molecular solar thermal fuels by introducing local sterically constrained environments in which interactions between chromophores can be tuned. We demonstrate this principle of a hybrid solar thermal fuel using azobenzene-functionalized carbon nanotubes. We show that, on composite bundling, the amount of energy stored per azobenzene more than doubles from 58 to 120 kJ mol(-1), and the material also maintains robust cyclability and stability. Our results demonstrate that solar thermal fuels composed of molecule-nanostructure hybrids can exhibit significantly enhanced energy-storage capabilities through the generation of template-enforced steric strain.

  11. Charge distributions and chemical effects. XXII. On the partitioning of molecular energies and the relationships between energy components

    Science.gov (United States)

    Fliszár, Sándor; Béraldin, Marie-Thérèse

    1980-01-01

    The exact quantum mechanical formulation of atomic and molecular energies and the postulate that ''chemical bonds'' exist combine to show that the nuclear-electronic and nuclear-nuclear potential energy V (k,mol) involving the kth atom in a molecule is for its largest part determined by ''local effects'' related to the number and type of bonds formed by k. These local effects are measured by the derivatives ∂ɛkj/∂Zk of the bond energies ɛkj involving k, with respect to its nuclear charge Zk. To a good approximation, neglecting the small nonbonded contributions, V (k,mol) =Vne (free atom k)-ZkjJ∂ɛkj/∂Zk. Applications to saturated hydrocarbons at the level of experimental accuracy indicate that the Emol/(Vne+2Vnn) ratios derived in this manner are close to their ab initio counterparts. These ratios are averages KmolAv=JKmolkV (k,mol)/JV (k,mol) of the ratios Kmolk=Ek(mol)/V (k,mol) defining the individual total energies Ek(mol) of atoms being part of a molecule, whereby Emol=JEk(mol). The Kmolk's, in turn, are shown to be constants in saturated hydrocarbons, i.e., 1/2.3329 for C and 1/2 for H, and are instrumental in accurate calculations of molecular energies, Emol=JKmolk V (k,mol), and for deriving energy differences, Ek(free atom)-Ek(mol) =ΔEk =kmolkZkJ∂ɛkj/∂Zk +(Katomk-Kmolk) Vne(free atom k), between free and bonded atoms. Positive ΔEk values indicate that both the carbon and the hydrogen atoms are more stable in their bonded states than the free atoms, which is now understood in terms of dominating local binding properties, rather than in terms of local electron populations which play only a minor, though chemically significant, part on the scale of molecular energies.

  12. Analysis and modelling of the energy consumption of chemical batch plants

    Energy Technology Data Exchange (ETDEWEB)

    Bieler, P.S.

    2004-07-01

    This report for the Swiss Federal Office of Energy (SFOE) describes two different approaches for the energy analysis and modelling of chemical batch plants. A top-down model consisting of a linear equation based on the specific energy consumption per ton of production output and the base consumption of the plant is postulated. The model is shown to be applicable to single and multi-product batches for batch plants with constant production mix and multi-purpose batch plants in which only similar chemicals are produced. For multipurpose batch plants with highly varying production processes and changing production mix, the top-down model produced inaccurate results. A bottom-up model is postulated for such plants. The results obtained are discussed that show that the electricity consumption for infrastructure equipment was significant and responsible for about 50% of total electricity consumption. The specific energy consumption for the different buildings was related to the degree of automation and the production processes. Analyses of the results of modelling are presented. More detailed analyses of the energy consumption of this apparatus group show that about 30 to 40% of steam energy is lost and thus a large potential for optimisation exists. Various potentials for making savings, ranging from elimination of reflux conditions to the development of a new heating/cooling-system for a generic batch reactor, are identified.

  13. Wind energy as a significant source of electricity for the United States

    Energy Technology Data Exchange (ETDEWEB)

    Nix, R.G.

    1996-06-01

    This paper discusses wind energy and its potential to significantly impact the generation of electricity within the US. The principles and the equipment used to convert wind energy to electricity are described, as is the status of current technology. Markets and production projections are given. There is discussion of the advances required to reduce the selling cost of electricity generated from the wind from today`s price of about $0.05 per kilowatt-hour to full cost-competitiveness with gas- and coal-based electricity.

  14. Flooded Underground Coal Mines: A Significant Source of Inexpensive Geothermal Energy

    Energy Technology Data Exchange (ETDEWEB)

    Watzlaf, G.R.; Ackman, T.E.

    2007-04-01

    Many mining regions in the United States contain extensive areas of flooded underground mines. The water within these mines represents a significant and widespread opportunity for extracting low-grade, geothermal energy. Based on current energy prices, geothermal heat pump systems using mine water could reduce the annual costs for heating to over 70 percent compared to conventional heating methods (natural gas or heating oil). These same systems could reduce annual cooling costs by up to 50 percent over standard air conditioning in many areas of the country. (Formatted full-text version is released by permission of publisher)

  15. Analytic Methods for Predicting Significant Multi-Quanta Effects in Collisional Molecular Energy Transfer

    Science.gov (United States)

    Bieniek, Ronald J.

    1996-01-01

    Collision-induced transitions can significantly affect molecular vibrational-rotational populations and energy transfer in atmospheres and gaseous systems. This, in turn. can strongly influence convective heat transfer through dissociation and recombination of diatomics. and radiative heat transfer due to strong vibrational coupling. It is necessary to know state-to-state rates to predict engine performance and aerothermodynamic behavior of hypersonic flows, to analyze diagnostic radiative data obtained from experimental test facilities, and to design heat shields and other thermal protective systems. Furthermore, transfer rates between vibrational and translational modes can strongly influence energy flow in various 'disturbed' environments, particularly where the vibrational and translational temperatures are not equilibrated.

  16. Significance of corporal practices in the treatment of the chemical dependency

    Directory of Open Access Journals (Sweden)

    Giuliano Gomes de Assis Pimentel

    2008-01-01

    Full Text Available The aim of this study was to analyze the social representations of addicted or chemically dependent women and the contribution of physical exercises and body activities to their recovery process and reinsertion into society. Fourteen women hospitalized in a rehabilitation institution were interviewed and observed in relation to their participation in a physical fitness program (corporal practice, systematized in the form of games and physical exercises. Their reports and practices revealed contradictions between their sensations, reasons or justifications, and perspectives related to the use of their own body. Based on the results, an attempt was made to understand how the social life conditions mediate the way such women organize themselves in benefit of their own health.

  17. Berry Shriveling Significantly Alters Shiraz (Vitis vinifera L.) Grape and Wine Chemical Composition.

    Science.gov (United States)

    Šuklje, Katja; Zhang, Xinyi; Antalick, Guillaume; Clark, Andrew C; Deloire, Alain; Schmidtke, Leigh M

    2016-02-03

    Berry shriveling is an often reported occurrence in the Shiraz (Vitis vinifera L.) cultivar. This study investigated the effect of berry shriveling occurring in a high yielding (18.6 ± 1.6 kg/vine) Shiraz vineyard in relation to a temporal investigation of grape and wine composition using three harvest dates. Berry shriveling resulted in delayed total soluble solids and amino acid accumulation into the berry, however differences between treatments diminished or became smaller by the third harvest date. Similarly, ethyl esters of fatty acids and higher alcohol acetates were lower in wines from shriveled berries from the first two harvests; anthocyanins were reduced in wines from shriveled berries at all harvest dates, whereas terpenes were unaltered. Wines made from shriveled berries had higher γ-nonalactone and β-damascenone concentrations. This study provides novel information on the chemical alterations of grapes and wines made from grapes affected by shriveling.

  18. Single-collision studies of energy transfer and chemical reaction

    Energy Technology Data Exchange (ETDEWEB)

    Valentini, J.J. [Columbia Univ., New York, NY (United States)

    1993-12-01

    The research focus in this group is state-to-state dynamics of reaction and energy transfer in collisions of free radicals such as H, OH, and CH{sub 3} with H{sub 2}, alkanes, alcohols and other hydrogen-containing molecules. The motivation for the work is the desire to provide a detailed understanding of the chemical dynamics of prototype reactions that are important in the production and utilization of energy sources, most importantly in combustion. The work is primarily experimental, but with an important and growing theoretical/computational component. The focus of this research program is now on reactions in which at least one of the reactants and one of the products is polyatomic. The objective is to determine how the high dimensionality of the reactants and products differentiates such reactions from atom + diatom reactions of the same kinematics and energetics. The experiments use highly time-resolved laser spectroscopic methods to prepare reactant states and analyze the states of the products on a single-collision time scale. The primary spectroscopic tool for product state analysis is coherent anti-Stokes Raman scattering (CARS) spectroscopy. CARS is used because of its generality and because the extraction of quantum state populations from CARS spectra is straightforward. The combination of the generality and easy analysis of CARS makes possible absolute cross section measurements (both state-to-state and total), a particularly valuable capability for characterizing reactive and inelastic collisions. Reactant free radicals are produced by laser photolysis of appropriate precursors. For reactant vibrational excitation stimulated Raman techniques are being developed and implemented.

  19. 78 FR 7850 - Notice of Availability of Finding of No Significant Impact for the Proposed NOVA Chemicals Inc...

    Science.gov (United States)

    2013-02-04

    ...The purpose of this notice is to inform the public of the availability of the Department of State's Finding of No Significant Impact on the proposed NOVA Chemicals Inc. Line 20 Facilities Conversion Project. Under E.O. 13337 the Secretary of State is authorized to issue Presidential Permits for the construction, connection, operation, or maintenance at the borders of the United States, of......

  20. Technology Roadmap: Energy and GHG reductions in the chemical industry via catalytic processes

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2013-06-01

    The chemical industry is a large energy user; but chemical products and technologies also are used in a wide array of energy saving and/or renewable energy applications so the industry has also an energy saving role. The chemical and petrochemical sector is by far the largest industrial energy user, accounting for roughly 10% of total worldwide final energy demand and 7% of global GHG emissions. The International Council of Chemical Associations (ICCA) has partnered with the IEA and DECHEMA (Society for Chemical Engineering and Biotechnology) to describe the path toward further improvements in energy efficiency and GHG reductions in the chemical sector. The roadmap looks at measures needed from the chemical industry, policymakers, investors and academia to press on with catalysis technology and unleash its potential around the globe. The report uncovers findings and best practice opportunities that illustrate how continuous improvements and breakthrough technology options can cut energy use and bring down greenhouse gas (GHG) emission rates. Around 90% of chemical processes involve the use of catalysts – such as added substances that increase the rate of reaction without being consumed by it – and related processes to enhance production efficiency and reduce energy use, thereby curtailing GHG emission levels. This work shows an energy savings potential approaching 13 exajoules (EJ) by 2050 – equivalent to the current annual primary energy use of Germany.

  1. Quarterly progress report for the Chemical and Energy Research Section of the Chemical Technology Division, April--June 1997

    Energy Technology Data Exchange (ETDEWEB)

    Jubin, R.T.

    1998-06-01

    The Chemical and Energy Research Section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications. The report describes the various tasks performed within six major areas of research: Hot Cell Operations, Process Chemistry and thermodynamics, Separations and Materials Synthesis, Solution Thermodynamics, biotechnology Research, and Molecular Studies. The name of a technical contact is included with each task described, and readers are encouraged to contact these individuals if they need additional information.

  2. Optimising energy recovery and use of chemicals, resources and materials in modern waste-to-energy plants.

    Science.gov (United States)

    De Greef, J; Villani, K; Goethals, J; Van Belle, H; Van Caneghem, J; Vandecasteele, C

    2013-11-01

    Due to ongoing developments in the EU waste policy, Waste-to-Energy (WtE) plants are to be optimized beyond current acceptance levels. In this paper, a non-exhaustive overview of advanced technical improvements is presented and illustrated with facts and figures from state-of-the-art combustion plants for municipal solid waste (MSW). Some of the data included originate from regular WtE plant operation - before and after optimisation - as well as from defined plant-scale research. Aspects of energy efficiency and (re-)use of chemicals, resources and materials are discussed and support, in light of best available techniques (BAT), the idea that WtE plant performance still can be improved significantly, without direct need for expensive techniques, tools or re-design. In first instance, diagnostic skills and a thorough understanding of processes and operations allow for reclaiming the silent optimisation potential.

  3. Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

    Science.gov (United States)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

  4. CONSTRAINTS ON THE SOURCE OF ULTRA-HIGH-ENERGY COSMIC RAYS USING ANISOTROPY VERSUS CHEMICAL COMPOSITION

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Ruo-Yu; Wang, Xiang-Yu [School of Astronomy and Space Science, Nanjing University, Nanjing 210093 (China); Taylor, Andrew M. [Dublin Institute for Advanced Studies, 31 Fitzwilliam Place, Dublin 2 (Ireland); Lemoine, Martin [Institut d' Astrophysique de Paris, CNRS, UPMC, 98 bis Boulevard Arago, F-75014 Paris (France); Waxman, Eli, E-mail: lemoine@iap.fr [Physics Faculty, Weizmann Institute, P.O. Box 26, Rehovot 7600 (Israel)

    2013-10-20

    The joint analysis of anisotropy signals and chemical composition of ultra-high-energy cosmic rays offers strong potential for shedding light on the sources of these particles. Following up on an earlier idea, this paper studies the anisotropies produced by protons of energy >E/Z, assuming that anisotropies at energy >E have been produced by nuclei of charge Z, which share the same magnetic rigidity. We calculate the number of secondary protons produced through photodisintegration of the primary heavy nuclei. Making the extreme assumption that the source does not inject any proton, we find that the source(s) responsible for anisotropies such as reported by the Pierre Auger Observatory should lie closer than ∼20-30, 80-100, and 180-200 Mpc if the anisotropy signal is mainly composed of oxygen, silicon, and iron nuclei, respectively. A violation of this constraint would otherwise result in the secondary protons forming a more significant anisotropy signal at lower energies. Even if the source were located closer than this distance, it would require an extraordinary metallicity ∼> 120, 1600, and 1100 times solar metallicity in the acceleration zone of the source, for oxygen, silicon, and iron, respectively, to ensure that the concomitantly injected protons do not produce a more significant low-energy anisotropy. This offers interesting prospects for constraining the nature and the source of ultra-high-energy cosmic rays with the increase in statistics expected from next-generation detectors.

  5. 77 FR 24613 - Significant New Use Rules on Certain Chemical Substances

    Science.gov (United States)

    2012-04-25

    ... screening test (OECD Test Guideline 422) and a mammalian erythrocyte micronucleus test (OECD Test Guideline... Test Guideline 870.5100); and a mammalian erythrocyte micronucleus test (OPPTS Test Guideline 870.5395... SNURs and on the basis for significant new use designations, including provisions for developing...

  6. 77 FR 61117 - Significant New Use Rules on Certain Chemical Substances

    Science.gov (United States)

    2012-10-05

    ... reverse mutation test (OPPTS Test Guideline 870.5100); a mammalian erythrocyte micronucleus test (OPPTS... micronucleus test (OPPTS Test Guideline 870.5395) by the intraperitoneal route; a combined repeated dose... SNURs and on the basis for significant new use designations, including provisions for developing...

  7. Periodic Table Target: A Game that Introduces the Biological Significance of Chemical Element Periodicity

    Science.gov (United States)

    Sevcik, Richard S.; McGinty, Ragan L.; Schultz, Linda D.; Alexander, Susan V.

    2008-01-01

    Periodic Table Target, a game for middle school or high school students, familiarizes students with the form of the periodic table and the biological significance of different elements. The Periodic Table Target game board is constructed as a class project, and the game is played to reinforce the content. Students are assigned several elements…

  8. Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

    Science.gov (United States)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

  9. Contents of chemical elements in stomach during prenatal development: different age-dependent dynamical changes and their significance

    Institute of Scientific and Technical Information of China (English)

    Shao-Fan Hou; Hai-Rong Li; Li-Zhen Wang; De-Zhu Li; Lin-Sheng Yang; Chong-Zheng Li

    2003-01-01

    AIM: To observe dynamic of different chemical elements in stomach tissue during fetal development.METHODS: To determine contents of the 21 chemical elements in each stomach samples from fetus aging four to ten months. The content values were compared to those from adult tissue samples, and the values for each month group were also analyzed for dynamic changes.RESULTS: Three representations were found regarding the relationship between contents of the elements and ages of the fetus, including the positive correlative (K), reversely correlative (Na, Ca, P, Al, Cu, Zn, Fe, Mn, Cr, Sr, Li, Cd, Ba,Se ) and irrelevant groups (Mg, Co, Ni, V, Pb, Ti).CONCLUSION: The chemical elements' contents in stomach tissues were found to change dynamically with the stomach weights. The age-dependent representations for different chemical elements during the prenatal development may be of some significance for assessing development of fetal stomach and some chemical elements. The data may be helpful for the nutritional balance of fetus and mothers during prenatal development and even the perinatal stages.

  10. The bioliq {sup registered} bioslurry gasification process for the production of biosynfuels, organic chemicals, and energy

    Energy Technology Data Exchange (ETDEWEB)

    Dahmen, Nicolaus; Henrich, Edmund; Dinjus, Eckhard; Weirich, Friedhelm [Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen (Germany). Inst. of Catalysis Research and Technology

    2012-12-15

    Biofuels may play a significant role in regard to carbon emission reduction in the transportation sector. Therefore, a thermochemical process for biomass conversion into synthetic chemicals and fuels is being developed at the Karlsruhe Institute of Technology (KIT) by producing process energy to achieve a desirable high carbon dioxide reduction potential. In the bioliq process, lignocellulosic biomass is first liquefied by fast pyrolysis in distributed regional plants to produce an energy-dense intermediate suitable for economic transport over long distances. Slurries of pyrolysis condensates and char, also referred to as biosyncrude, are transported to a large central gasification and synthesis plant. The bioslurry is preheated and pumped into a pressurized entrained flow gasifier, atomized with technical oxygen, and converted at > 1,200 C to an almost tar-free, low-methane syngas. Syngas - a mixture of CO and H2 - is a well-known versatile intermediate for the selectively catalyzed production of various base chemicals or synthetic fuels. At KIT, a pilot plant has been constructed together with industrial partners to demonstrate the process chain in representative scale. The process data obtained will allow for process scale-up and reliable cost estimates. In addition, practical experience is gained. The paper describes the background, principal technical concepts, and actual development status of the bioliq process. It is considered to have the potential for worldwide application in large scale since any kind of dry biomass can be used as feedstock. Thus, a significant contribution to a sustainable future energy supply could be achieved.

  11. Potential of best practice technology to improve energy efficiency in the global chemical and petrochemical sector

    NARCIS (Netherlands)

    Saygin, D.; Patel, M.K.; Worrell, E.; Tam, C.; Gielen, D.J.

    2011-01-01

    The chemical and petrochemical sector is by far the largest industrial energy user, accounting for 30% of the industry's total final energy use. However, due to its complexity its energy efficiency potential is not well understood. This article analyses the energy efficiency potential on a country l

  12. Towards consistent and reliable Dutch and international energy statistics for the chemical industry

    NARCIS (Netherlands)

    Neelis, M.L.; Pouwelse, J.W.

    2008-01-01

    Consistent and reliable energy statistics are of vital importance for proper monitoring of energy-efficiency policies. In recent studies, irregularities have been reported in the Dutch energy statistics for the chemical industry. We studied in depth the company data that form the basis of the energy

  13. Mesoscale simulations of shockwave energy dissipation via chemical reactions.

    Science.gov (United States)

    Antillon, Edwin; Strachan, Alejandro

    2015-02-28

    We use a particle-based mesoscale model that incorporates chemical reactions at a coarse-grained level to study the response of materials that undergo volume-reducing chemical reactions under shockwave-loading conditions. We find that such chemical reactions can attenuate the shockwave and characterize how the parameters of the chemical model affect this behavior. The simulations show that the magnitude of the volume collapse and velocity at which the chemistry propagates are critical to weaken the shock, whereas the energetics in the reactions play only a minor role. Shock loading results in transient states where the material is away from local equilibrium and, interestingly, chemical reactions can nucleate under such non-equilibrium states. Thus, the timescales for equilibration between the various degrees of freedom in the material affect the shock-induced chemistry and its ability to attenuate the propagating shock.

  14. Scaling of surface-plasma reactors with a significantly increased energy density for NO conversion.

    Science.gov (United States)

    Malik, Muhammad Arif; Xiao, Shu; Schoenbach, Karl H

    2012-03-30

    Comparative studies revealed that surface plasmas developing along a solid-gas interface are significantly more effective and energy efficient for remediation of toxic pollutants in air than conventional plasmas propagating in air. Scaling of the surface plasma reactors to large volumes by operating them in parallel suffers from a serious problem of adverse effects of the space charges generated at the dielectric surfaces of the neighboring discharge chambers. This study revealed that a conductive foil on the cathode potential placed between the dielectric plates as a shield not only decoupled the discharges, but also increased the electrical power deposited in the reactor by a factor of about forty over the electrical power level obtained without shielding and without loss of efficiency for NO removal. The shield had no negative effect on efficiency, which is verified by the fact that the energy costs for 50% NO removal were about 60 eV/molecule and the energy constant, k(E), was about 0.02 L/J in both the shielded and unshielded cases.

  15. Options for Water, Energy and Chemical Savings for Finitex, Cape Town

    DEFF Research Database (Denmark)

    Schneider, Zsig; Wenzel, Henrik

    An analysis of the options identified for saving of water, energy and chemicals was conducted at Finitex, Cape Town on the 18th October 2002. Cost savings were calculated from an estimation of the reduction in cost of water, energy and chemical usage associated with various interventions. Capital...

  16. Quarterly progress report for the Chemical and Energy Research Section of the Chemical Technology Division: July--September 1997

    Energy Technology Data Exchange (ETDEWEB)

    Jubin, R.T.

    1998-07-01

    This report summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) during the period July--September 1997. The section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications. The report describes the various tasks performed within nine major areas of research: Hot Cell Operations, Process Chemistry and Thermodynamics, Molten Salt Reactor Experiment (MSRE) Remediation Studies, Chemistry Research, Biotechnology, Separations and Materials Synthesis, Fluid Structure and Properties, Biotechnology Research, and Molecular Studies. The name of a technical contact is included with each task described, and readers are encouraged to contact these individuals if they need additional information.

  17. A graph of dark energy significance on different spatial and mass scales

    CERN Document Server

    Teerikorpi, P; Nurmi, P; Chernin, A D; Einasto, M; Valtonen, M; Byrd, G

    2015-01-01

    The current cosmological paradigm sees the formation and evolution of the cosmic large-scale structure as governed by the gravitational attraction of the Dark Matter (DM) and the repulsion of the Dark Energy (DE). We characterize the relative importance of uniform and constant dark energy, as given by the Lambda term in the standard LCDM cosmology, in galaxy systems of different scales, from groups to superclusters. An instructive "Lambda significance graph" is introduced where the matter-DE density ratio /rho_Lambda for different galaxy systems is plotted against the radius R. This presents gravitation and DE dominated regions and shows directly the zero velocity radius, the zero-gravity radius, and the Einstein-Straus radius for any fixed value of mass. Example galaxy groups and clusters from the local universe illustrate the use of the Lambda significance graph. These are generally located deep in the gravity-dominated region /rho_Lambda > 2, being virialized. Extended clusters and main bodies of superclus...

  18. Converting chemical energy into electricity through a functionally cooperating device with diving-surfacing cycles.

    Science.gov (United States)

    Song, Mengmeng; Cheng, Mengjiao; Ju, Guannan; Zhang, Yajun; Shi, Feng

    2014-11-05

    A smart device that can dive or surface in aqueous medium has been developed by combining a pH-responsive surface with acid-responsive magnesium. The diving-surfacing cycles can be used to convert chemical energy into electricity. During the diving-surfacing motion, the smart device cuts magnetic flux lines and produces a current, demonstrating that motional energy can be realized by consuming chemical energy of magnesium, thus producing electricity.

  19. Silica entrapment for significantly stabilized, energy-conducting light-harvesting complex (LHCII).

    Science.gov (United States)

    Roeder, Sebastian; Hobe, Stephan; Paulsen, Harald

    2014-12-02

    The major light-harvesting chlorophyll a/b complex (LHCII) of the photosynthetic apparatus in green plants consists of a membrane protein and numerous noncovalently bound pigments that make up about one-third of the molecular mass of the pigment-protein complex. Due to this high pigment density, LHCII is potentially interesting as a light-harvesting component in synthetic constructs. However, for such applications its stability needs to be significantly improved. In this work, LHCII was dramatically stabilized by enclosing it within polymerizing colloidal silica. The entrapped LHCII stayed functional at 50 °C for up to 24 h instead of a few minutes in detergent solution and clearly showed energy transfer between complexes. Entrapment yield was enhanced by a polycationic peptide attached to the N terminus. Both the extent of stabilization and the yield of entrapment strongly increased with decreasing diameters of the silica particles.

  20. Heat storage in forest biomass significantly improves energy balance closure particularly during stable conditions

    Directory of Open Access Journals (Sweden)

    A. Lindroth

    2009-08-01

    Full Text Available Temperature measurements in trunks and branches in a mature ca. 100 years-old mixed pine and spruce forest in central Sweden were used to estimate the heat storage in the tree biomass. The estimated heat flux in the sample trees and data on biomass distributions were used to scale up to stand level biomass heat fluxes. The rate of change of sensible and latent heat storage in the air layer below the level of the flux measurements was estimated from air temperature and humidity profile measurements and soil heat flux was estimated from heat flux plates and soil temperature measurements. The fluxes of sensible and latent heat from the forest were measured with an eddy covariance system in a tower. The analysis was made for a two-month period in summer of 1995. The tree biomass heat flux was the largest of the estimated storage components and varied between 40 and −35 W m−2 on summer days with nice weather. Averaged over two months the diurnal maximum of total heat storage was 45 W m−2 and the minimum was −35 W m−2. The soil heat flux and the sensible heat storage in air were out of phase with the biomass flux and they reached maximum values that were about 75% of the maximum of the tree biomass heat storage. The energy balance closure improved significantly when the total heat storage was added to the turbulent fluxes. The slope of a regression line with sum of fluxes and storage as independent and net radiation as dependent variable, increased from 0.86 to 0.95 for half-hourly data and the scatter was also reduced. The most significant finding was, however, that during nights with strongly stable conditions when the sensible heat flux dropped to nearly zero, the total storage matched the net radiation nearly perfectly. Another interesting result was that the mean energy imbalance started to increase when the Richardson number became more negative than ca. −0.1. In fact, the largest energy deficit

  1. Testing chemical composition of highest energy comic rays

    CERN Document Server

    Nosek, D; Noskova, J; Ebr, J

    2013-01-01

    We study basic characteristics of distributions of the depths of shower maximum in air showers caused by cosmic rays with the highest energies. The consistency between their average values and widths, and their energy dependences are discussed within a simple phenomenological model of shower development independently of assumptions about detailed features of high--energy interactions. It is shown that reliable information on primary species can be derived within a partition method. We present examples demonstrating implications for the changes in mass composition of primary cosmic rays.

  2. Biogas crops grown in energy crop rotations: Linking chemical composition and methane production characteristics.

    Science.gov (United States)

    Herrmann, Christiane; Idler, Christine; Heiermann, Monika

    2016-04-01

    Methane production characteristics and chemical composition of 405 silages from 43 different crop species were examined using uniform laboratory methods, with the aim to characterise a wide range of crop feedstocks from energy crop rotations and to identify main parameters that influence biomass quality for biogas production. Methane formation was analysed from chopped and over 90 days ensiled crop biomass in batch anaerobic digestion tests without further pre-treatment. Lignin content of crop biomass was found to be the most significant explanatory variable for specific methane yields while the methane content and methane production rates were mainly affected by the content of nitrogen-free extracts and neutral detergent fibre, respectively. The accumulation of butyric acid and alcohols during the ensiling process had significant impact on specific methane yields and methane contents of crop silages. It is proposed that products of silage fermentation should be considered when evaluating crop silages for biogas production.

  3. Dietary Mannoheptulose Does Not Significantly Alter Daily Energy Expenditure in Adult Labrador Retrievers.

    Directory of Open Access Journals (Sweden)

    Leslie L McKnight

    Full Text Available Mannoheptulose (MH, a sugar found in avocados that inhibits glycolysis in vitro, has been preliminarily investigated as a novel food ingredient for dogs. This study aimed to determine the effects of dietary MH, delivered as an extract of un-ripened avocado, on energy expenditure (EE in healthy adult Labrador Retriever dogs (total of 12 dogs, 26.99 ± 0.634 kg, 4.9 ± 0.2 y. The study was a double-blind, cross-over with each dog receiving both dietary treatments, control (CON and MH (400 mg/kg of diet; 6 mg/kg BW, in random order. Resting and post-prandial (10 h EE and respiratory quotient (RQ were determined by indirect calorimetry (d 42. The following day, body composition was assessed using dual X-ray absorptiometry. Continuous activity monitoring was conducted using an Atical® accelerometer (d 43-47. A vastus lateralis muscle biopsy was obtained prior to the morning meal (d 49 and 4 h after consumption of their meal (d 56 to determine the protein content and phosphorylation of 5' adenosine monophosphate-activated protein kinase (AMPK. Diet did not affect body weight, resting EE or skeletal muscle AMPK phosphorylation. Dogs fed MH had significantly lower post-prandial RQ (p = 0.02 and ratio of fat to lean body mass (p = 0.02. Physical activity during light time periods (but not dark was lower in dogs fed MH (p < 0.05 during weekends, but not on weekdays. These results suggest that MH affects energy balance of adult dogs, but that these effects are not dose dependent and not due to physical activity.

  4. Capacitive technology for energy extraction from chemical potential differences

    OpenAIRE

    Bastos Sales, B.

    2013-01-01

    This thesis introduces the principle of Capacitive energy extraction based on Donnan Potential (CDP) to exploit salinity gradients. It also shows the fundamental characterization and improvements of CDP. An alternative application of this technology aimed at thermal gradients was tested.   Chapter 2 introduces the principle and initial tests. The entropy increase of mixing two solutions of different salt concentrations can be harnessed to generate electrical energy. Worldwide, the potent...

  5. Constraints on the source of ultra-high energy cosmic rays using anisotropy vs chemical composition

    CERN Document Server

    Liu, Ruo-Yu; Lemoine, Martin; Wang, Xiang-Yu; Waxman, Eli

    2013-01-01

    The joint analysis of anisotropy signals and chemical composition of ultra-high energy cosmic rays offers strong potential for shedding light on the sources of these particles. Following up on an earlier idea, this paper studies the anisotropies produced by protons of energy >E/Z, assuming that anisotropies at energy >E have been produced by nuclei of charge Z, which share the same magnetic rigidity. We calculate the number of secondary protons produced through photodisintegration of the primary heavy nuclei. Making the extreme assumption that the source does not inject any proton, we find that the source(s) responsible for anisotropies such as reported by the Pierre Auger Observatory should lie closer than ~20-30, 80-100 and 180-200 Mpc if the anisotropy signal is mainly composed of oxygen, silicon and iron nuclei respectively. A violation of this constraint would otherwise result in the secondary protons forming a more significant anisotropy signal at lower energies. Even if the source were located closer t...

  6. Qingtongxia Aluminum Carrying Out Off-site Renovation in Ningdong Energy & Chemical Base

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    <正>Recently,the off-site renovation project of Qingtongxia Aluminum commenced the con- struction in Linhe General Industrial Park of Ningdong Energy & Chemical Base,symboliz- ing a concrete step of Qingtongxia Aluminum

  7. Geological subsurface will contribute significantly to the implementation of the energy policy towards renewables in Germany

    Science.gov (United States)

    Martens, Sonja; Kühn, Michael

    2015-04-01

    The demands to exploit the geological subsurface are increasing. In addition to the traditional production of raw materials such as natural gas and petroleum, or potable groundwater extraction the underground will most likely also be used to implement the climate and energy policy objectives in the context of the energy transition to renewables. These include the storage of energy from renewable sources (e.g. hydrogen and methane), the use of geothermal energy and possibly the long-term storage of carbon dioxide to reduce the release of greenhouse gases into the atmosphere. The presentation addresses the question which realistic contribution can be expected from the geo-resource subsurface for the energy revolution, the detachment of fossil and nuclear fuels as well as the reduction of CO2 emissions. The study of Henning and Palzer [1] that models the energy balance of the electricity and heat sector including all renewable energy converters, storage components and loads for a future German energy system shows that provision with 100% renewables is economically feasible by 2050. Based on their work, our estimates underline that already in 2015 more than 100% of the required methane storage capacities therein are available and more than 100% of the heat pump demands might be covered by shallow and deep geothermal energy production in the future. In addition we show that a newly developed energy storage system [2-3] could be applied to store 20-60% of the surplus energy from renewables expected for 2050 with integrated gas storage of methane and CO2. [1] Henning H-M, Palzer A (2014) A comprehensive model for the German electricity and heat sector in a future energy system with a dominant contribution from renewable energy technologies -- Part I: Methodology. Renewable and Sustainable Energy Reviews 30, 1003-1018. doi: 10.1016/j.rser.2013.09.012 [2] Kühn M, Nakaten N, Streibel M, Kempka T (2014) CO2 geological storage and utilization for a carbon neutral "power

  8. Minimizing the Free Energy: A Computer Method for Teaching Chemical Equilibrium Concepts.

    Science.gov (United States)

    Heald, Emerson F.

    1978-01-01

    Presents a computer method for teaching chemical equilibrium concepts using material balance conditions and the minimization of the free energy. Method for the calculation of chemical equilibrium, the computer program used to solve equilibrium problems and applications of the method are also included. (HM)

  9. Capacitive technology for energy extraction from chemical potential differences

    NARCIS (Netherlands)

    Bastos Sales, B.

    2013-01-01

    This thesis introduces the principle of Capacitive energy extraction based on Donnan Potential (CDP) to exploit salinity gradients. It also shows the fundamental characterization and improvements of CDP. An alternative application of this technology aimed at thermal gradients was tested.  

  10. Optimising energy recovery and use of chemicals, resources and materials in modern waste-to-energy plants

    Energy Technology Data Exchange (ETDEWEB)

    De Greef, J.; Villani, K.; Goethals, J.; Van Belle, H. [Keppel Seghers, Center of Excellence, Hoofd 1, B-2830 Willebroek (Belgium); Van Caneghem, J., E-mail: jo.vancaneghem@cit.kuleuven.be [University of Leuven, Department of Chemical Engineering, ProcESS (Process Engineering for Sustainable Systems) Division, Willem De Croylaan 46, 3001 Leuven (Belgium); Group T Leuven Engineering College, Association of the University of Leuven, Andreas Vesaliusstraat 13, B-3000 Leuven (Belgium); Vandecasteele, C. [University of Leuven, Department of Chemical Engineering, ProcESS (Process Engineering for Sustainable Systems) Division, Willem De Croylaan 46, 3001 Leuven (Belgium)

    2013-11-15

    Highlights: • WtE plants are to be optimized beyond current acceptance levels. • Emission and consumption data before and after 5 technical improvements are discussed. • Plant performance can be increased without introduction of new techniques or re-design. • Diagnostic skills and a thorough understanding of processes and operation are essential. - Abstract: Due to ongoing developments in the EU waste policy, Waste-to-Energy (WtE) plants are to be optimized beyond current acceptance levels. In this paper, a non-exhaustive overview of advanced technical improvements is presented and illustrated with facts and figures from state-of-the-art combustion plants for municipal solid waste (MSW). Some of the data included originate from regular WtE plant operation – before and after optimisation – as well as from defined plant-scale research. Aspects of energy efficiency and (re-)use of chemicals, resources and materials are discussed and support, in light of best available techniques (BAT), the idea that WtE plant performance still can be improved significantly, without direct need for expensive techniques, tools or re-design. In first instance, diagnostic skills and a thorough understanding of processes and operations allow for reclaiming the silent optimisation potential.

  11. Free energy calculations, enhanced by a Gaussian ansatz, for the "chemical work" distribution.

    Science.gov (United States)

    Boulougouris, Georgios C

    2014-05-15

    The evaluation of the free energy is essential in molecular simulation because it is intimately related with the existence of multiphase equilibrium. Recently, it was demonstrated that it is possible to evaluate the Helmholtz free energy using a single statistical ensemble along an entire isotherm by accounting for the "chemical work" of transforming each molecule, from an interacting one, to an ideal gas. In this work, we show that it is possible to perform such a free energy perturbation over a liquid vapor phase transition. Furthermore, we investigate the link between a general free energy perturbation scheme and the novel nonequilibrium theories of Crook's and Jarzinsky. We find that for finite systems away from the thermodynamic limit the second law of thermodynamics will always be an inequality for isothermal free energy perturbations, resulting always to a dissipated work that may tend to zero only in the thermodynamic limit. The work, the heat, and the entropy produced during a thermodynamic free energy perturbation can be viewed in the context of the Crooks and Jarzinsky formalism, revealing that for a given value of the ensemble average of the "irreversible" work, the minimum entropy production corresponded to a Gaussian distribution for the histogram of the work. We propose the evaluation of the free energy difference in any free energy perturbation based scheme on the average irreversible "chemical work" minus the dissipated work that can be calculated from the variance of the distribution of the logarithm of the work histogram, within the Gaussian approximation. As a consequence, using the Gaussian ansatz for the distribution of the "chemical work," accurate estimates for the chemical potential and the free energy of the system can be performed using much shorter simulations and avoiding the necessity of sampling the computational costly tails of the "chemical work." For a more general free energy perturbation scheme that the Gaussian ansatz may not be

  12. Chemical energy in an introductory physics course for the life sciences

    CERN Document Server

    Dreyfus, Benjamin W; Geller, Benjamin D; Sawtelle, Vashti; Turpen, Chandra; Redish, Edward F

    2013-01-01

    Energy is a complex idea that cuts across scientific disciplines. For life science students, an approach to energy that incorporates chemical bonds and chemical reactions is better equipped to meet the needs of life sciences students than a traditional introductory physics approach that focuses primarily on mechanical energy. We present a curricular sequence, or thread, designed to build up students' understanding of chemical energy in an introductory physics course for the life sciences. This thread is designed to connect ideas about energy from physics, biology, and chemistry. We describe the kinds of connections among energetic concepts that we intended to develop to build interdisciplinary coherence, and present some examples of curriculum materials and student data that illustrate our approach.

  13. Energetic and chemical use of waste material and renewable energies

    Energy Technology Data Exchange (ETDEWEB)

    Nielsen, C.; Houmoeller, A.P. [ELSAM, Fredericia (Denmark)

    1996-12-31

    The paper will begin with a summary of the Danish energy policies from the mid-1970s and until today when the focus is on national self-sufficiency and combined heat and power - including industrial combined heat and power and renewable energies with emphasis on wind turbines and biofuels. The planning conditions of the Danish electricity utilities will be discussed, i.e. 20 per cent CO{sub 2} reduction by 2005, continuous reduction of SO{sub 2} and NO{sub x}, and finally the conversion of 5 per cent of the fuel from coal to straw and wood chips. Afterwards, the status of biofuels in Denmark will be described with emphasis on resources and prices. The main biofuel in Denmark is surplus production from agriculture - straw or other biofuels with straw-like properties. (orig./GL)

  14. Excitation energy distribution between two photosystems in Porphyra yezoensis and its sig-nificance in photosynthesisevolution

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Comparative investigation on energy distribution between twophotosystems were carried out in the sporo- phytes and gametophytes of Porphyra yezoensis. By perfor- ming 77 K fluorescence spectra, we suggested that there probably existed a pathway for energy transfer from PSⅡ to PSⅠ to redistribute the absorbed energy in gametophytes, while no such a way or at minor level in sporophytes. Electron transfer inhibitor DCMU blocked the energy transfer from PSⅡ to PSⅠ in gametophytes, but no obvious effects on sporophytes. These indicated that excitation energy dis-tribution between two photosystems in gametophytes was more cooperative than that in sporophytes. These data in ontogenesis reflected the evolution process of photosynthetic organisms and supported the hypothesis of independent evolution of each photosystem.

  15. Quarterly progress report for the Chemical and Energy Research Section of the Chemical Technology Division: October-December 1997

    Energy Technology Data Exchange (ETDEWEB)

    Jubin, R.T.

    1999-02-01

    This report summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) during the period October--December 1997. The section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications. The report describes the various tasks performed within six major areas of research: Hot Cell Operations, Process Chemistry and Thermodynamics, Separations and Materials Synthesis, Fluid Structure and Properties, Biotechnology Research, and Molecular Studies. The name of a technical contact is included with each task described, and readers are encouraged to contact these individuals if they need additional information. Activities conducted within the area of Hot Cell Operations included efforts to optimize the processing conditions for Enhanced Sludge Washing of Hanford tank sludge, the testing of candidate absorbers and ion exchangers under continuous-flow conditions using actual supernatant from the Melton Valley Storage Tanks, and attempts to develop a cesium-specific spherical inorganic sorbent for the treatment of acidic high-salt waste solutions. Within the area of Process Chemistry and Thermodynamics, the problem of solids formation in process solutions from caustic treatment of Hanford sludge was addressed and experimental collaborative efforts with Russian scientists to determine the solidification conditions of yttrium barium, and copper oxides from their melts were completed.

  16. Replacement of chemical rocket launchers by beamed energy propulsion.

    Science.gov (United States)

    Fukunari, Masafumi; Arnault, Anthony; Yamaguchi, Toshikazu; Komurasaki, Kimiya

    2014-11-01

    Microwave Rocket is a beamed energy propulsion system that is expected to reach space at drastically lower cost. This cost reduction is estimated by replacing the first-stage engine and solid rocket boosters of the Japanese H-IIB rocket with Microwave Rocket, using a recently developed thrust model in which thrust is generated through repetitively pulsed microwave detonation with a reed-valve air-breathing system. Results show that Microwave Rocket trajectory, in terms of velocity versus altitude, can be designed similarly to the current H-IIB first stage trajectory. Moreover, the payload ratio can be increased by 450%, resulting in launch-cost reduction of 74%.

  17. Biorefineries to integrate fuel, energy and chemical production processes

    Directory of Open Access Journals (Sweden)

    Enrica Bargiacchi

    2007-12-01

    Full Text Available The world of renewable energies is in fast evolution and arouses political and public interests, especially as an opportunity to boost environmental sustainability by mitigation of greenhouse gas emissions. This work aims at examining the possibilities related to the development of biorefineries, where biomass conversion processes to produce biofuels, electricity and biochemicals are integrated. Particular interest is given to the production processes of biodiesel, bioethanol and biogas, for which present world situation, problems, and perspectives are drawn. Potential areas for agronomic and biotech researches are also discussed. Producing biomass for biorefinery processing will eventually lead to maximize yields, in the non food agriculture.

  18. Biomass as a Sustainable Energy Source: An Illustration of Chemical Engineering Thermodynamic Concepts

    Science.gov (United States)

    Mohan, Marguerite A.; May, Nicole; Assaf-Anid, Nada M.; Castaldi, Marco J.

    2006-01-01

    The ever-increasing global demand for energy has sparked renewed interest within the engineering community in the study of sustainable alternative energy sources. This paper discusses a power generation system which uses biomass as "fuel" to illustrate the concepts taught to students taking a graduate level chemical engineering process…

  19. On the Use of Energy Storage Technologies for Regulation Services in Electric Power Systems with Significant Penetration of Wind Energy

    DEFF Research Database (Denmark)

    Yang, Bo; Makarov, Yuri; Desteese, John

    2008-01-01

    of a project work, recently conducted by the Pacific Northwest National Laboratory (PNNL) for Bonneville Power Administration (BPA). The project proposes to mitigate additional intermittency with the help of Wide Area Energy Management System (WAEMS) that would provide a two-way simultaneous regulation service...... and frequently changing regulation signal. Several energy storage options have been analyzed based on thirteen selection criteria. The evaluation process resulted in the selection of flywheels, pumped hydro electric power (or conventional hydro electric power) plant and sodium sulfur or nickel cadmium batteries...

  20. The top 50 commodity chemicals: Impact of catalytic process limitations on energy, environment, and economics

    Energy Technology Data Exchange (ETDEWEB)

    Tonkovich, A.L.Y.; Gerber, M.A.

    1995-08-01

    The production processes for the top 50 U.S. commodity chemicals waste energy, generate unwanted byproducts, and require more than a stoichiometric amount of feedstocks. Pacific Northwest Laboratory has quantified this impact on energy, environment, and economics for the catalytically produced commodity chemicals. An excess of 0.83 quads of energy per year in combined process and feedstock energy is required. The major component, approximately 54%, results from low per-pass yields and the subsequent separation and recycle of unreacted feedstocks. Furthermore, the production processes, either directly or through downstream waste treatment steps, release more than 20 billion pounds of carbon dioxide per year to the environment. The cost of the wasted feedstock exceeds 2 billion dollars per year. Process limitations resulting from unselective catalysis and unfavorable reaction thermodynamic constraints are the major contributors to this waste. Advanced process concepts that address these problems in an integrated manner are needed to improve process efficiency, which would reduce energy and raw material consumption, and the generation of unwanted byproducts. Many commodity chemicals are used to produce large volume polymer products. Of the energy and feedstock wasted during the production of the commodity chemicals, nearly one-third and one-half, respectively, represents chemicals used as polymer precursors. Approximately 38% of the carbon dioxide emissions are generated producing polymer feedstocks.

  1. Chemical potential and internal energy of the noninteracting Fermi gas in fractional-dimensional space

    Indian Academy of Sciences (India)

    S Panda; B K Panda

    2010-09-01

    Chemical potential and internal energy of a noninteracting Fermi gas at low temperature are evaluated using the Sommerfeld method in the fractional-dimensional space. When temperature increases, the chemical potential decreases below the Fermi energy for any dimension equal to 2 and above due to the small entropy, while it increases above the Fermi energy for dimensions below 2 as a result of high entropy. The ranges of validity of the truncated series expansions of these quantities are extended from low to intermediate temperature regime as well as from high to relatively low density regime by using the Pad ́e approximant technique.

  2. Biotechnology in China II. Chemicals, energy and environment

    Energy Technology Data Exchange (ETDEWEB)

    Tsao, G.T. [Purdue Univ., West Lafayette, IN (United States). Lab. Renewable Resources Engineering; Ouyang, Pingkai [Nanjing Univ. of Technology (China). College of Life Science and Pharmaceutical Engineering; Chen, Jian (eds.) [Jiangnan Univ., Wuxi (China). School of Biotechnology

    2010-07-01

    , biochemists, molecular biologists, bioengineers, chemical engineers, and food and pharmaceutical chemists, environmental engineers working in industry, at universities or at public institutions. The volume editors and the authors of the individual chapters have been chosen for their recognized expertise and their contributions to the various fields of biotechnology. Their willingness to impart this knowledge to their colleagues forms the basis of the book and is gratefully acknowledged. Moreover, this work could not have been brought to fruition without the foresight and the constant and diligent support from the Springer. The seven chapters are organized by more than 20 outstanding biotechnological groups in China. The first chapter reviews the general development history and the perspectives of the industrial biotechnology in China. The next two chapters consider the biotechnological production of organic chemicals and biofuels in China. The fourth chapter summarizes the development of bioreactors and bioseparation. The fifth chapter gives a profile on the current status of environmental biotechnology in China. Special attention is given here to traditional Chinese biotechnology. The last chapter describes the new biotechnology in China. A carefully selected and distinguished Editorial Board stands behind the series. Its members come from key institutions representing scientific input from about 20 countries. We are grateful to Springer for publishing Advances in Biochemical Engineering/Biotechnology with their customary excellence. Special thanks are due to Editorial Board, without whose constant efforts the volumes could not be published. Finally, the editors wish to thank the Chinese researchers working in the field for their diligence, courage and wisdom, which greatly facilitate the development of Chinese biotechnology. We believe that we have tried our best to draw a more comprehensive atlas for the development of biochemical engineering and biotechnology in China

  3. Significance of Dynamic and Transient Analysis in the Design and Operation of Hybrid Energy Systems

    Energy Technology Data Exchange (ETDEWEB)

    Panwar, Mayank; Mohanpurkar, Manish; Hovsapian, Rob; Osorio, Julian D.

    2015-02-01

    Energy systems were historically designed and operated with a specific energy conversion objective, while managing loads and resources. In the recent years, the increased utilization of non-dispatchable renewable sources such as wind and solar has played a role in power quality and the reliability of power systems. In order to mitigate the risk associated with the non-dispatchable resources an integrated approach, such as Hybrid Energy Systems (HES), has to be taken, integrating the loads and resource management between the traditional thermal power plants and the non-dispatchable resources. As our electric energy becomes more diverse in its generation resources, the HES with its operational control system, its real-time view and its dynamic decisions making will become an essential part of the integrated energy systems and improve the overall grid reliability. The operational constraints of the energy sources on both the thermal power plants and the non-dispatchable resources in HES, plays a vital role in the planning and design stage. It is an established fact that the choice of energy source depends on the available natural resources and possible infrastructure. A critical component of decision-making depends on the complementary nature and controllability of the energy sources to supply the load demands with high reliability. Controllability of complex HES to achieve desired performance and flexibility is implemented via coordinated control systems while simultaneously generating electricity and other useful products such as useful heat or hydrogen. These systems are based on instrumentation, signal processing, control theory, and engineering system design. The entire HES along with the control systems are characterized by widely varying time constants. Hence, for a well-coordinated control and operation, we propose physics based modeling of the subsystems to assist in a dynamic and transient analysis. Dynamic and transient analysis in real and non-real time

  4. Radiation quantities: significance of the angular and energy distribution of the radiation field

    Energy Technology Data Exchange (ETDEWEB)

    Marshall, M.; Perks, C.A. (AEA Corporate Safety Directorate, Harwell (United Kingdom)); Thomas, D.J.; Naismith, O.F. (National Physical Lab., Teddington (United Kingdom))

    1994-01-01

    This paper discusses the effects of changing from the old to new (ICRP 60 and ICRU 47) dosimetric quantities, and the relationship between quantities, as a function of the energy and angular distribution, for practical radiation fields. It considers: X rays, gamma rays, neutrons and beta rays; reviews the limited data on practical energy and angular distributions for photons and neutrons in the workplace; and calculates relevant dosimetric quantities based on realistic assumptions. The results are used to illustrate how the relationship between quantities might vary in practical fields and to draw conclusions about the implications of recent ICRP and ICRU publications. (Author).

  5. Bioelectrochemical Integration of Waste Heat Recovery, Waste-to- Energy Conversion, and Waste-to-Chemical Conversion with Industrial Gas and Chemical Manufacturing Processes

    Energy Technology Data Exchange (ETDEWEB)

    Mac Dougall, James [Air Products and Chemicals, Inc., Allentown, PA (United States)

    2016-02-05

    Many U.S. manufacturing facilities generate unrecovered, low-grade waste heat, and also generate or are located near organic-content waste effluents. Bioelectrochemical systems, such as microbial fuel cells and microbial electrolysis cells, provide a means to convert organic-content effluents into electric power and useful chemical products. A novel biochemical electrical system for industrial manufacturing processes uniquely integrates both waste heat recovery and waste effluent conversion, thereby significantly reducing manufacturing energy requirements. This project will enable the further development of this technology so that it can be applied across a wide variety of US manufacturing segments, including the chemical, food, pharmaceutical, refinery, and pulp and paper industries. It is conservatively estimated that adoption of this technology could provide nearly 40 TBtu/yr of energy, or more than 1% of the U.S. total industrial electricity use, while reducing CO2 emissions by more than 6 million tons per year. Commercialization of this technology will make a significant contribution to DOE’s Industrial Technology Program goals for doubling energy efficiency and providing a more robust and competitive domestic manufacturing base.

  6. Valorization of rendering industry wastes and co-products for industrial chemicals, materials and energy: review.

    Science.gov (United States)

    Mekonnen, Tizazu; Mussone, Paolo; Bressler, David

    2016-01-01

    Over the past decades, strong global demand for industrial chemicals, raw materials and energy has been driven by rapid industrialization and population growth across the world. In this context, long-term environmental sustainability demands the development of sustainable strategies of resource utilization. The agricultural sector is a major source of underutilized or low-value streams that accompany the production of food and other biomass commodities. Animal agriculture in particular constitutes a substantial portion of the overall agricultural sector, with wastes being generated along the supply chain of slaughtering, handling, catering and rendering. The recent emergence of bovine spongiform encephalopathy (BSE) resulted in the elimination of most of the traditional uses of rendered animal meals such as blood meal, meat and bone meal (MBM) as animal feed with significant economic losses for the entire sector. The focus of this review is on the valorization progress achieved on converting protein feedstock into bio-based plastics, flocculants, surfactants and adhesives. The utilization of other rendering streams such as fat and ash rich biomass for the production of renewable fuels, solvents, drop-in chemicals, minerals and fertilizers is also critically reviewed.

  7. Tapping Landfill Gas to Provide Significant Energy Savings and Greenhouse Gas Reductions - Case Study

    Energy Technology Data Exchange (ETDEWEB)

    None

    2013-04-30

    BroadRock Renewables, LLC built two high efficiency electricity generating facilities that utilize landfill gas in California and Rhode Island. The two projects received a total of $25 million in U.S. Department of Energy funding from the American Recovery and Reinvestment Act (ARRA) of 2009. Private-sector cost share for the projects totaled approximately $186 million.

  8. Development of the software for energy savings in chemical processes. 3

    Energy Technology Data Exchange (ETDEWEB)

    Cho, S.C.; Kim, K.I.; Park, J.K. [Korea Inst. of Energy Research, Taejon (Korea, Republic of)

    1995-12-01

    Chemical industry is the most energy consuming industry in the nation and the thermal separation processes such as distillation and drying are the major energy consuming processes. Especially, distillation processes consume about 40% of energy in chemical industry. Special interest in energy saving in thermal separation processes is necessary and a software to select appropriate technology is required. On the first year term of this project, energy saving technology was composed. A program for selecting adequate technology was developed based on the algorithm on the second year term of this project. On this year term of the project, soft-wares for optimizing thermal insulation thickness and optimal design of multi-effect mechanical vapor re-compression evaporator were developed. Also, methods to calculate efficiency of distillation feed preheater and optimize feed preheater were introduced. (author). 16 refs., 29 figs., 2 tabs.

  9. Degree of Chemical Non-equilibrium in Central Au-Au Collisions at RHIC energies

    CERN Document Server

    Tawfik, Abdel Nasser; Habashy, D M; Mohamed, M T; Abbas, Ehab

    2014-01-01

    We investigate the difference between hadron resonance gas (HRG) calculations for chemical freeze-out parameters at fully and partly chemical equilibria. To this end, the results are compared with the particle ratios measured in central Au-Au collisions at a wide range of nucleon-nucleon center-of-mass energies, \\hbox{$\\sqrt{s_{NN}}=7.7-200 $GeV} as offered by the STAR experiment. We restrict the discussion to STAR, because of large statistics and overall homogeneity of STAR measurements (one detector) against previous experiments. We find that the matter produced at these energies is likely in fully chemical equilibrium, which is consistent with recent lattice QCD results. The possible improvements by partial chemical equilibrium ($\\gamma_S\

  10. Chemical control over the energy-level alignment in a two-terminal junction

    Science.gov (United States)

    Yuan, Li; Franco, Carlos; Crivillers, Núria; Mas-Torrent, Marta; Cao, Liang; Sangeeth, C. S. Suchand; Rovira, Concepció; Veciana, Jaume; Nijhuis, Christian A.

    2016-07-01

    The energy-level alignment of molecular transistors can be controlled by external gating to move molecular orbitals with respect to the Fermi levels of the source and drain electrodes. Two-terminal molecular tunnelling junctions, however, lack a gate electrode and suffer from Fermi-level pinning, making it difficult to control the energy-level alignment of the system. Here we report an enhancement of 2 orders of magnitude of the tunnelling current in a two-terminal junction via chemical molecular orbital control, changing chemically the molecular component between a stable radical and its non-radical form without altering the supramolecular structure of the junction. Our findings demonstrate that the energy-level alignment in self-assembled monolayer-based junctions can be regulated by purely chemical modifications, which seems an attractive alternative to control the electrical properties of two-terminal junctions.

  11. First-principles calculation of core-level binding energy shift in surface chemical processes

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Combined with third generation synchrotron radiation light sources, X-ray photoelectron spectroscopy (XPS) with higher energy resolution, brilliance, enhanced surface sensitivity and photoemission cross section in real time found extensive applications in solid-gas interface chemistry. This paper reports the calculation of the core-level binding energy shifts (CLS) using the first-principles density functional theory. The interplay between the CLS calculations and XPS measurements to uncover the structures, adsorption sites and chemical reactions in complex surface chemical processes are highlight. Its application on clean low index (111) and vicinal transition metal surfaces, molecular adsorption in terms of sites and configuration, and reaction kinetics are domonstrated.

  12. Chemically tuned linear energy transfer dependent quenching in a deformable, radiochromic 3D dosimeter

    DEFF Research Database (Denmark)

    Høye, Ellen Marie; Skyt, Peter Sandegaard; Balling, Peter

    2017-01-01

    the observed quenching in proton beams. The dependency of dose response on linear energy transfer, as calculated through Monte Carlo simulations of the dosimeter, was investigated in 60 MeV proton beams. We found that the amount of quenching varied with the chemical composition: peak-to-plateau ratios (1cm...... chemical compositions of the dosimeter showed dose-rate dependency; however this was not dependent on the linear energy transfer. Track-structure theory was used to explain the observed quenching effects. In conclusion, this study shows that the silicone-based dosimeter has potential for use in measuring 3...

  13. Village energy survey reveals missing rural raw coal in northern China: Significance in science and policy.

    Science.gov (United States)

    Zhi, Guorui; Zhang, Yayun; Sun, Jianzhong; Cheng, Miaomiao; Dang, Hongyan; Liu, Shijie; Yang, Junchao; Zhang, Yuzhe; Xue, Zhigang; Li, Shuyuan; Meng, Fan

    2017-04-01

    Burning coal for winter heating has been considered a major contributor to northern China's winter haze, with the district heating boilers holding the balance. However a decade of intensive efforts on district heating boilers brought few improvements to northern China's winter air quality, arousing a speculation that the household heating stoves mainly in rural area rather than the district heating boilers mainly in urban area dominate coal emissions in winter. This implies an extreme underestimation of rural household coal consumption by the China Energy Statistical Yearbooks (CESYs), although direct evidence supporting this speculation is lacking. A village energy survey campaign was launched to gather the firsthand information on household coal consumption in the rural areas of two cities, Baoding (in Hebei province) and Beijing (the capital of China). The survey data show that the rural raw coal consumption in Baoding (5.04 × 10(3) kt) was approximately 6.5 times the value listed in the official CESY 2013 and exceeded the rural total of whole Hebei Province (4668 kt), revealing a huge amount of raw coal missing from the current statistical system. More importantly, rural emissions of particulate matter (PM) and SO2 from raw coal, which had never been included in widely distributing environmental statistical reports, were found higher than those from industrial and urban household sectors in the two cities in 2013, which highlights the importance of rural coal burning in creating northern China's heavy haze and helps to explain why a number of modeling predictions on ambient pollutant concentrations based on normal emission inventories were more bias-prone in winter season than in other seasons. We therefore recommend placing greater emphasis on the "missing" rural raw coal to help China in its long-term ambition to achieve clean air in the context of rapid economic development.

  14. Determination of Gibbs energies of formation in aqueous solution using chemical engineering tools.

    Science.gov (United States)

    Toure, Oumar; Dussap, Claude-Gilles

    2016-08-01

    Standard Gibbs energies of formation are of primary importance in the field of biothermodynamics. In the absence of any directly measured values, thermodynamic calculations are required to determine the missing data. For several biochemical species, this study shows that the knowledge of the standard Gibbs energy of formation of the pure compounds (in the gaseous, solid or liquid states) enables to determine the corresponding standard Gibbs energies of formation in aqueous solutions. To do so, using chemical engineering tools (thermodynamic tables and a model enabling to predict activity coefficients, solvation Gibbs energies and pKa data), it becomes possible to determine the partial chemical potential of neutral and charged components in real metabolic conditions, even in concentrated mixtures.

  15. Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys.

    Science.gov (United States)

    Zhang, Yanwen; Stocks, G Malcolm; Jin, Ke; Lu, Chenyang; Bei, Hongbin; Sales, Brian C; Wang, Lumin; Béland, Laurent K; Stoller, Roger E; Samolyuk, German D; Caro, Magdalena; Caro, Alfredo; Weber, William J

    2015-10-28

    A grand challenge in materials research is to understand complex electronic correlation and non-equilibrium atomic interactions, and how such intrinsic properties and dynamic processes affect energy transfer and defect evolution in irradiated materials. Here we report that chemical disorder, with an increasing number of principal elements and/or altered concentrations of specific elements, in single-phase concentrated solid solution alloys can lead to substantial reduction in electron mean free path and orders of magnitude decrease in electrical and thermal conductivity. The subsequently slow energy dissipation affects defect dynamics at the early stages, and consequentially may result in less deleterious defects. Suppressed damage accumulation with increasing chemical disorder from pure nickel to binary and to more complex quaternary solid solutions is observed. Understanding and controlling energy dissipation and defect dynamics by altering alloy complexity may pave the way for new design principles of radiation-tolerant structural alloys for energy applications.

  16. Regional Differences in Muscle Energy Metabolism in Human Muscle by 31P-Chemical Shift Imaging.

    Science.gov (United States)

    Kime, Ryotaro; Kaneko, Yasuhisa; Hongo, Yoshinori; Ohno, Yusuke; Sakamoto, Ayumi; Katsumura, Toshihito

    2016-01-01

    Previous studies have reported significant region-dependent differences in the fiber-type composition of human skeletal muscle. It is therefore hypothesized that there is a difference between the deep and superficial parts of muscle energy metabolism during exercise. We hypothesized that the inorganic phosphate (Pi)/phosphocreatine (PCr) ratio of the superficial parts would be higher, compared with the deep parts, as the work rate increases, because the muscle fiber-type composition of the fast-type may be greater in the superficial parts compared with the deep parts. This study used two-dimensional 31Phosphorus Chemical Shift Imaging (31P-CSI) to detect differences between the deep and superficial parts of the human leg muscles during dynamic knee extension exercise. Six healthy men participated in this study (age 27±1 year, height 169.4±4.1 cm, weight 65.9±8.4 kg). The experiments were carried out with a 1.5-T superconducting magnet with a 5-in. diameter circular surface coil. The subjects performed dynamic one-legged knee extension exercise in the prone position, with the transmit-receive coil placed under the right quadriceps muscles in the magnet. The subjects pulled down an elastic rubber band attached to the ankle at a frequency of 0.25, 0.5 and 1 Hz for 320 s each. The intracellular pH (pHi) was calculated from the median chemical shift of the Pi peak relative to PCr. No significant difference in Pi/PCr was observed between the deep and the superficial parts of the quadriceps muscles at rest. The Pi/PCr of the superficial parts was not significantly increased with increasing work rate. Compared with the superficial areas, the Pi/PCr of the deep parts was significantly higher (p<0.05) at 1 Hz. The pHi showed no significant difference between the two parts. These results suggest that muscle oxidative metabolism is different between deep and superficial parts of quadriceps muscles during dynamic exercise.

  17. Energy Efficient Catalytic Activation of Hydrogen peroxide for Green Chemical Processes: Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Collins, Terrence J.; Horwitz, Colin

    2004-11-12

    A new, highly energy efficient approach for using catalytic oxidation chemistry in multiple fields of technology has been pursued. The new catalysts, called TAML® activators, catalyze the reactions of hydrogen peroxide and other oxidants for the exceptionally rapid decontamination of noninfectious simulants (B. atrophaeus) of anthrax spores, for the energy efficient decontamination of thiophosphate pesticides, for the facile, low temperature removal of color and organochlorines from pulp and paper mill effluent, for the bleaching of dyes from textile mill effluents, and for the removal of recalcitrant dibenzothiophene compounds from diesel and gasoline fuels. Highlights include the following: 1) A 7-log kill of Bacillus atrophaeus spores has been achieved unambiguously in water under ambient conditions within 15 minutes. 2) The rapid total degradation under ambient conditions of four thiophosphate pesticides and phosphonate degradation intermediates has been achieved on treatment with TAML/peroxide, opening up potential applications of the decontamination system for phosphonate structured chemical warfare agents, for inexpensive, easy to perform degradation of stored and aged pesticide stocks (especially in Africa and Asia), for remediation of polluted sites and water bodies, and for the destruction of chemical warfare agent stockpiles. 3) A mill trial conducted in a Pennsylvanian bleached kraft pulp mill has established that TAML catalyst injected into an alkaline peroxide bleach tower can significantly lower color from the effluent stream promising a new, more cost effective, energy-saving approach for color remediation adding further evidence of the value and diverse engineering capacity of the approach to other field trials conducted on effluent streams as they exit the bleach plant. 4) Dibenzothiophenes (DBTs), including 4,6-dimethyldibenzothiophene, the most recalcitrant sulfur compounds in diesel and gasoline, can be completely removed from model gasoline

  18. Quarterly Progress Report for the Chemical and Energy Research Section of the Chemical Technology Division: July-September 1999

    Energy Technology Data Exchange (ETDEWEB)

    Jubin, R.T.

    2001-04-16

    This report summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) during the period July-September 1999. The section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications. The report describes the various tasks performed within ten major areas of research: Hot Cell Operations, Process Chemistry, Molten Salt Reactor Experiment (MSRE) Remediation Studies, Chemistry Research, Physical Properties Research, Biochemical Engineering, Separations and Materials Synthesis, Fluid Structures and Properties, Biotechnology Research, and Molecular Studies. The name of a technical contact is included with each task described, and readers are encouraged to contact these individuals if they need additional information. Activities conducted within the area of the Cell Operations involved the testing of two continuously stirred tank reactors in series to evaluate the Savannah River-developed process of small-tank tetraphenylborate precipitation to remove cesium, strontium and transuranics from supernatant. Within the area of Process Chemistry, various topics related to solids formation in process solutions from caustic treatment of Hanford sludge were addressed. Saltcake dissolution efforts continued, including the development of a predictive algorithm. New initiatives for the section included modeling activities centered on detection of hydrogen in {sup 233}U storage wells and wax formation in petroleum mixtures, as well as support for the Spallation Neutron Source (investigation of transmutation products formed during operation). Other activities involved in situ grouting and evaluation of options for use (i.e., as castable shapes) of depleted uranium. In a continuation of activities of the preceding

  19. INFLUENCE OF TORREFACTION ON SOME CHEMICAL AND ENERGY PROPERTIES OF MARITIME PINE AND PEDUNCULATE OAK

    Directory of Open Access Journals (Sweden)

    Floran Pierre

    2011-04-01

    Full Text Available This study investigated the influence of heat treatment on the chemical composition and energy properties of maritime pine (Pinus pinaster and pedunculate oak (Quercus robur. Samples were treated in a new experimental device at 220, 250, or 280 °C for 1 or 5 hours. Chemical and energy analyses were performed using standard methods. Our results clearly demonstrated an increased degradation of the material due to the combined effects of temperature and treatment duration. This mass loss was basically due to degradation of acid-soluble materials. The energy analysis showed that the fixed carbon content and higher heating value increased, for both species, whereas the volatile matter content decreased with increased extent of treatment (cumulated effects of temperature and time. In the range of temperature and duration studied here, the dimensionless energy properties for both species obeyed the same functions of overall mass loss. The relationships obtained allow quantification of the increase in wood energy concentration due to torrefaction. Mass loss is an excellent indicator of treatment extent. Analytical expressions allowing the prediction of energy and chemical properties as a function of overall mass loss, within the range of treatment extents studied here, are provided.

  20. Comparison of Chemical and Microbiological Parameters of Charcoal Versus Gas and Solar Energy Treated Milk

    Directory of Open Access Journals (Sweden)

    Mohamed Osman Mohamed Abdalla

    2010-09-01

    Full Text Available The effect of heat treatment using different sources of heat on the chemical composition and microbial quality of milk was studied. Raw cow, goat and sheep milk were heated with charcoal, gas and solar energy at 99ºC for 12 min, cooled to 20ºC and chemical (fat, protein, total solids, ash (titratable acidity, vitamin C composition as well as microbiological examination (total viable bacteria count were carried out. Results showed that fat, total solids and ash contents w ere high in cow milk heated with solar energy, while protein content was high when milk was heated with gas, and the titratable acidity was high in milk heated with charcoal and gas. The fat, total solids and ash contents of goat milk w ere high when milk was heated with gas, while the protein content and titratable acidity were high when milk was heated with solar energy. The fat contents of sheep milk was high when milk was heated with gas, while the protein and total solids content were high in milk heated with solar energy, and ash content and titratable acidity were high in milk heated with charcoal. Vitamin C content was high for all milks when heated with solar energy, while the total viable bacteria count was high in milks of all species when heated with charcoal. Solar energy was shown to be suitable for heating milk from chemical view point, while heat treatment of milk with gas was found to be better microbiologically.

  1. FEARCF a multidimensional free energy method for investigating conformational landscapes and chemical reaction mechanisms

    Institute of Scientific and Technical Information of China (English)

    NAIDOO Kevin J.

    2012-01-01

    The development and implementation of a computational method able to produce free energies in multiple dimensions,descriptively named the free energies from adaptive reaction coordinate forces (FEARCF) method is described in this paper.While the method can be used to calculate free energies of association,conformation and reactivity here it is shown in the context of chemical reaction landscapes.A reaction free energy surface for the Claisen rearrangement of chorismate to prephenate is used as an illustration of the method's efficient convergence.FEARCF simulations are shown to achieve fiat histograms for complex multidimensional free energy volumes.The sampling efficiency by which it produces multidimensional free energies is demonstrated on the complex puckering of a pyranose ring,that is described by a three dimensional W(θ1,θ2,θ3) potential of mean force.

  2. Reviews on Fuel Cell Technology for Valuable Chemicals and Energy Co-Generation

    Directory of Open Access Journals (Sweden)

    Wisitsree Wiyaratn

    2010-07-01

    Full Text Available This paper provides a review of co-generation process in fuel cell type reactor to produce valuable chemical compounds along with electricity. The chemicals and energy co-generation processes have been shown to be a promising alternative to conventional reactors and conventional fuel cells with pure water as a byproduct. This paper reviews researches on chemicals and energy co-generation technologies of three types of promising fuel cell i.e. solid oxide fuel cell (SOFC, alkaline fuel cell (AFC, and proton exchange membrane fuel cell (PEMFC. In addition, the research studies on applications of SOFCs, AFCs, and PEMFCs with chemical production (i.e. nitric oxide, formaldehyde, sulfur oxide, C2 hydrocarbons, alcohols, syngas and hydrogen peroxide were also given. Although, it appears that chemicals and energy co-generation processes have potential to succeed in commercial applications, the development of cheaper catalyst materials with longer stability ,and understanding in thermodynamic are still challenging to improve the overall system performance and enable to use in commercial market.

  3. How to do an energy balance in the PRESENCE of chemical reaction - Part 1

    OpenAIRE

    Fernandez-Torres, Maria J.

    2013-01-01

    A solved example for the determination of the increment in enthalpy for the energy balances for open systems in the context of chemical engineering is presented. The example shows how to tackle this kind of problems when it has been decided not to make use of the enthalpy of the reaction. The substances elements will be used as reference state.

  4. How to do an energy balance in the PRESENCE of chemical reaction - part 2

    OpenAIRE

    Fernandez-Torres, Maria J.

    2013-01-01

    A solved example for the determination of the increment in enthalpy for the energy balances for open systems in the context of chemical engineering is presented. The example shows how to tackle this kind of problems when it has been decided to make use of the enthalpy of the reaction.

  5. Modeling the chemical shift of lanthanide 4f electron binding energies

    NARCIS (Netherlands)

    Dorenbos, P.

    2012-01-01

    Lanthanides in compounds can adopt the tetravalent [Xe]4fn−1 (like Ce4+, Pr4+, Tb4+), the trivalent [Xe]4fn (all lanthanides), or the divalent [Xe]4f n+1 configuration (like Eu2+, Yb2+, Sm2+, Tm2+). The 4f-electron binding energy depends on the charge Q of the lanthanide ion and its chemical environ

  6. EVALUATING THE ENVIRONMENTAL FRIENDLINESS, ECONOMICS, AND ENERGY EFFICIENCY OF CHEMICAL PROCESSES: HEAT INTEGRATION

    Science.gov (United States)

    The design and improvement of chemical processes can be very challenging. The earlier energy conservation, process economics and environmental aspects are incorporated into the process development, the easier and less expensive it is to alter the process design. In this work diff...

  7. The Effective Concepts on Students' Understanding of Chemical Reactions and Energy

    Science.gov (United States)

    Ayyildiz, Yildizay; Tarhan, Leman

    2012-01-01

    The purpose of this study was to determine the relationship between the basic concepts related to the unit of "Chemical Reactions and Energy" and the sub-concepts underlying for meaningful learning of the unit and to investigate the effectiveness of them on students' learning achievements. For this purpose, the basic concepts of the unit…

  8. Hospital ventilation standards and energy conservation: chemical contamination of hospital air. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Rainer, D.; Michaelsen, G.S.

    1980-03-01

    In an era of increasing energy conservation consciousness, a critical reassessment of the validity of hospital ventilation and thermal standards is made. If current standards are found to be excessively conservative, major energy conservation measures could be undertaken by rebalancing and/or modification of current HVAC systems. To establish whether or not reducing ventilation rates would increase airborne chemical contamination to unacceptable levels, a field survey was conducted to develop an inventory and dosage estimates of hospital generated airborne chemical contaminants to which patients, staff, and visitors are exposed. The results of the study are presented. Emphasis is on patient exposure, but an examination of occupational exposure was also made. An in-depth assessment of the laboratory air environment is documented. Housekeeping products used in survey hospitals, hazardous properties of housekeeping chemicals and probable product composition are discussed in the appendices.

  9. On Extraction of Chemical Potentials of Quarks from Particle Transverse Momentum Spectra in High Energy Collisions

    Directory of Open Access Journals (Sweden)

    Hong Zhao

    2015-01-01

    Full Text Available We present two methods to extract the chemical potentials of quarks in high energy collisions. The first method is based on the ratios of negatively/positively charged particles, and the temperatures extracted from the transverse momentum spectra of related hadrons are needed. The second method is based on the chemical potentials of some particles, and we also need the transverse momentum spectra of related hadrons. To extract the quark chemical potentials, we would like to propose experimental collaborations to measure simultaneously not only the transverse momentum spectra of p-, p, K-, K+, π-, and π+, but also those of D-, D+, B-, and B+ (even those of Δ++, Δ-, and Ω- in high energy nuclear collisions.

  10. GMIN: A computerized chemical equilibrium model using a constrained minimization of the Gibbs free energy

    Energy Technology Data Exchange (ETDEWEB)

    Felmy, A.R.

    1990-04-01

    This document is a user's manual and technical reference for the computerized chemical equilibrium model GMIN. GMIN calculates the chemical composition of systems composed of pure solid phases, solid-solution phases, gas phases, adsorbed phases, and the aqueous phase. In the aqueous phase model, the excess solution free energy is modeled by using the equations developed by PITZER and his coworkers, which are valid to high ionic strengths. The Davies equation can also be used. Activity coefficients for nonideal soild-solution phases are calculated using parameters of polynomial expansion in mole fraction of the excess free energy of mixing. The free energy of adsorbed phase species is described by the triple-layer site-binding model. The mathematical algorithm incorporated into GMIN is based upon a constrained minimization of the Gibbs free energy. This algorithm is numerically stable and reliably converges to a free energy minimum. The data base for GMIN contains all standard chemical potentials and Pitzer ion-interaction parameters necessary to model the system Na-K-Ca-Mg-H-Cl-SO{sub 4}-CO{sub 2}-B(OH){sub 4}-H{sub 2}0 at 25{degrees}C.

  11. Replacement of chemical intensive water treatment processes with energy saving membrane. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Mickley, M.C.; Goering, S.W.

    1983-11-01

    The project investigated the use of charged ultrafiltration membranes to treat hard water. More specifically, the work was undertaken to (1) make charged ultrafiltration membranes to demonstrate the technical feasibility of the chemical grafting approach; (2) evaluate the market potential for charged ultrafiltration membranes; and (3) evaluate the cost and energy savings for using charged ultrafiltration as compared to lime-based clarification and other treatment methods. The results suggest that chemical grafting is a relatively simple, reproducible and low-cost way to modify existing substrate materials to give them enhanced transport performance. Process studies lead to the identification of good market potential for membrane processes using charged ultrafiltration membranes. Capital and operating costs relative to lime-based clarification are favorable for low- and medium-sized treatment plants. Finally, substantial energy savings are apparent as compared to lime-based precipitation systems which incur substantial energy consumption in the lime production and transportation steps.

  12. 77 FR 21065 - Certain High Production Volume Chemicals; Test Rule and Significant New Use Rule; Fourth Group of...

    Science.gov (United States)

    2012-04-09

    ... also affect certain entities through pre-existing import certification and export notification rules under TSCA. See Unit VI. of the October 21, 2011 proposed rule for export notification requirements. B...: April 3, 2012. Louise P. Wise, Acting Assistant Administrator, Office of Chemical Safety and...

  13. Nanostructured Thin Film Synthesis by Aerosol Chemical Vapor Deposition for Energy Storage Applications

    Science.gov (United States)

    Chadha, Tandeep S.

    Renewable energy sources offer a viable solution to the growing energy demand while mitigating concerns for greenhouse gas emissions and climate change. This has led to a tremendous momentum towards solar and wind-based energy harvesting technologies driving efficiencies higher and costs lower. However, the intermittent nature of these energy sources necessitates energy storage technologies, which remain the Achilles heel in meeting the renewable energy goals. This dissertation focusses on two approaches for addressing the needs of energy storage: first, targeting direct solar to fuel conversion via photoelectrochemical water-splitting and second, improving the performance of current rechargeable batteries by developing new electrode architectures and synthesis processes. The aerosol chemical vapor deposition (ACVD) process has emerged as a promising single-step approach for nanostructured thin film synthesis directly on substrates. The relationship between the morphology and the operating parameters in the process is complex. In this work, a simulation based approach has been developed to understand the relationship and acquire the ability of predicting the morphology. These controlled nanostructured morphologies of TiO2 , compounded with gold nanoparticles of various shapes, are used for solar water-splitting applications. Tuning of light absorption in the visible-light range along with reduced electron-hole recombination in the composite structures has been demonstrated. The ACVD process is further extended to a novel single-step synthesis of nanostructured TiO2 electrodes directly on the current collector for applications as anodes in lithium-ion batteries, mainly for electric vehicles and hybrid electric vehicles. The effect of morphology of the nanostructures has been investigated via experimental studies and electrochemical transport modelling. Results demonstrate the exceptional performance of the single crystal one-dimensional nanostructures over granular

  14. [Mechanism of intermolecular energy transfer and reception of ultralow action by chemical and biological systems].

    Science.gov (United States)

    Gall', L N; Gall', N R

    2009-01-01

    A novel concept of intermolecular energy transfer and reception of the ultralow action in living systems is proposed. The concept is based on the methods of nonlinear mathematical physics used in description of energy movement along molecular chains and on quantum mechanical ideas concerning signal formation in anisotropic media. A concept of a molecular cell as an indivisible structural unit and a constituent of a biological (chemical) system has been put forward and substantiated, which manifests collective features of the unity of molecules, physical fields, and energetically strained bound water media in processes of energy transfer and reception. Both intermolecular energy transfer and amplification of the ultralow action has been shown to be the components of a unified energy process in a living system, and the physical basis of both processes is the unity of molecules and water-field media in a molecular cell.

  15. Mussel-inspired Fluoro-Polydopamine Functionalization of Titanium Dioxide Nanowires for Polymer Nanocomposites with Significantly Enhanced Energy Storage Capability.

    Science.gov (United States)

    Wang, Guanyao; Huang, Xingyi; Jiang, Pingkai

    2017-02-22

    High-dielectric-constant polymer nanocomposites are demonstrated to show great promise as energy storage materials. However, the large electrical mismatch and incompatibility between nanofillers and polymer matrix usually give rise to significantly reduced breakdown strength and weak energy storage capability. Therefore, rational selection and elaborate functionalization of nanofillers to optimize the performance of polymer nanocomposites are vital. Herein, inspired by adhesive proteins in mussels, a facile modification by fluoro-polydopamine is employed to reinforce the compatibility of TiO2 nanowires in the fluoropolymer matrix. The loading of 2.5 vol % f-DOPA@TiO2 NWs leads to an ultrahigh discharged energy density of 11.48 J cm(-3) at 530 MV m(-1), more than three times of commercial biaxial-oriented polypropylene (BOPP, 3.56 J cm(-3) at 600 MV m(-1)). A gratifying high energy density of 9.12 J cm(-3) has also been obtained with nanofiller loading as high as 15 vol % at 360 MV m(-1), which is nearly double to that of pure P(VDF-HFP) (4.76 J cm(-3) at 360 MV m(-1)). This splendid energy storage capability seems to rival or exceed most of previously reported nano-TiO2 based nanocomposites. The methods presented here provide deep insights into the design of polymer nanocomposites for energy storage applications.

  16. Benzylammonium Thermometer Ions: Internal Energies of Ions Formed by Low Temperature Plasma and Atmospheric Pressure Chemical Ionization.

    Science.gov (United States)

    Stephens, Edward R; Dumlao, Morphy; Xiao, Dan; Zhang, Daming; Donald, William A

    2015-12-01

    The extent of internal energy deposition upon ion formation by low temperature plasma and atmospheric pressure chemical ionization was investigated using novel benzylammonium thermometer ions. C-N heterolytic bond dissociation enthalpies of nine 4-substituted benzylammoniums were calculated using CAM-B3LYP/6-311++G(d,p), which was significantly more accurate than B3LYP/6-311++G(d,p), MP2/6-311++G(d,p), and CBS-QB3 for calculating the enthalpies of 20 heterolytic dissociation reactions that were used to benchmark theory. All 4-substituted benzylammonium thermometer ions fragmented by a single pathway with comparable dissociation entropies, except 4-nitrobenzylammonium. Overall, the extent of energy deposition into ions formed by low temperature plasma was significantly lower than those formed by atmospheric pressure chemical ionization under these conditions. Because benzylamines are volatile, this new suite of thermometer ions should be useful for investigating the extent of internal energy deposition during ion formation for a wide range of ionization methods, including plasma, spray and laser desorption-based techniques. Graphical Abstract ᅟ.

  17. Measurement of discrete energy-level spectra in individual chemically synthesized gold nanoparticles

    DEFF Research Database (Denmark)

    Kuemmeth, Ferdinand; Bolotin, Kirill I; Shi, Su-Fei

    2008-01-01

    We form single-electron transistors from individual chemically synthesized gold nanoparticles, 5-15 nm in diameter, with monolayers of organic molecules serving as tunnel barriers. These devices allow us to measure the discrete electronic energy levels of individual gold nanoparticles that are......, by virtue of chemical synthesis, well-defined in their composition, size and shape. We show that the nanoparticles are nonmagnetic and have spectra in good accord with random-matrix-theory predictions taking into account strong spin-orbit coupling....

  18. Measurement of discrete energy-level spectra in individual chemically synthesized gold nanoparticles

    DEFF Research Database (Denmark)

    Kuemmeth, Ferdinand; Bolotin, Kirill I; Shi, Su-Fei;

    2008-01-01

    We form single-electron transistors from individual chemically synthesized gold nanoparticles, 5-15 nm in diameter, with monolayers of organic molecules serving as tunnel barriers. These devices allow us to measure the discrete electronic energy levels of individual gold nanoparticles that are, b......, by virtue of chemical synthesis, well-defined in their composition, size and shape. We show that the nanoparticles are nonmagnetic and have spectra in good accord with random-matrix-theory predictions taking into account strong spin-orbit coupling....

  19. Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N2 Collisions.

    Science.gov (United States)

    Kim, Hyunsik; Paul, Amit K; Pratihar, Subha; Hase, William L

    2016-07-14

    Chemical dynamics simulations were performed to investigate collisional energy transfer from highly vibrationally excited azulene (Az*) in a N2 bath. The intermolecular potential between Az and N2, used for the simulations, was determined from MP2/6-31+G* ab initio calculations. Az* is prepared with an 87.5 kcal/mol excitation energy by using quantum microcanonical sampling, including its 95.7 kcal/mol zero-point energy. The average energy of Az* versus time, obtained from the simulations, shows different rates of Az* deactivation depending on the N2 bath density. Using the N2 bath density and Lennard-Jones collision number, the average energy transfer per collision ⟨ΔEc⟩ was obtained for Az* as it is collisionally relaxed. By comparing ⟨ΔEc⟩ versus the bath density, the single collision limiting density was found for energy transfer. The resulting ⟨ΔEc⟩, for an 87.5 kcal/mol excitation energy, is 0.30 ± 0.01 and 0.32 ± 0.01 kcal/mol for harmonic and anharmonic Az potentials, respectively. For comparison, the experimental value is 0.57 ± 0.11 kcal/mol. During Az* relaxation there is no appreciable energy transfer to Az translation and rotation, and the energy transfer is to the N2 bath.

  20. Prediction of apparent metabolisable energy content of cereal grains and by-products for poultry from its chemical composition

    Directory of Open Access Journals (Sweden)

    Beatriz Losada

    2015-06-01

    Full Text Available In order to predict the metabolisable energy content of ninety batches of cereal grains and cereal by-products for poultry, regression models derived from different sample aggregations and using chemical components as independent variables were compared. Several statistics have been calculated to estimate the error of prediction. The results indicate that the highest levels of significance and coefficients of determination were obtained for equations derived from the larger data sets. However, the lowest prediction errors were associated to equations calculated for data or groups of data closer to the ingredient ­studied.

  1. Prediction of apparent metabolisable energy content of cereal grains and by-products for poultry from its chemical composition

    Energy Technology Data Exchange (ETDEWEB)

    Losada, B.; Blas, C. de; Garcia-Rebollar, P.; Cachaldora, P.; Mendez, J.; Ibañez, M.

    2015-07-01

    In order to predict the metabolisable energy content of ninety batches of cereal grains and cereal by-products for poultry, regression models derived from different sample aggregations and using chemical components as independent variables were compared. Several statistics have been calculated to estimate the error of prediction. The results indicate that the highest levels of significance and coefficients of determination were obtained for equations derived from the larger data sets. However, the lowest prediction errors were associated to equations calculated for data or groups of data closer to the ingredient studied. (Author)

  2. Quarterly progress report for the Chemical and Energy Research Section of the Chemical Technology Division: January-March 1999

    Energy Technology Data Exchange (ETDEWEB)

    Jubin, R.T.

    1999-11-01

    This reports summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) during the period January--March 1999. The section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications. The report describes the various tasks performed within eight major areas of research: Hot Cell Operations, Process Chemistry and Thermodynamics, Molten Salt Reactor Experiment (MSRE) Remediation Studies, Chemistry Research, Separations and Materials Synthesis, Fluid Structure and Properties, Biotechnology Research, and Molecular Studies. The name of a technical contact is included with each task described, and readers are encouraged to contact these individuals if they need additional information. Activities conducted within the area of Hot Cell Operations included column loading of cesium from Melton Valley Storage Tank supematants using an engineered form of crystalline silicotitanate. A second task was to design and construct a continuously stirred tank reactor system to test the Savannah River-developed process of small-tank tetraphenylborate precipitation to remove cesium, strontium, and transuranics from supematant. Within the area of Process Chemistry and Thermodynamics, the problem of solids formation in process solutions from caustic treatment of Hanford sludge was addressed, including issues such as pipeline plugging and viscosity measurements. Investigation of solution conditions required to dissolve Hanford saltcake was also continued. MSRE Remediation Studies focused on recovery of {sup 233}U and its transformation into a stable oxide and radiolysis experiments to permit remediation of MSRE fuel salt. In the area of Chemistry Research, activities included studies relative to molecular imprinting for

  3. Chemical Processes with Supercritical CO2 in Engineered Geologic Systems: Significance, Previous Study, and Path Forward (Invited)

    Science.gov (United States)

    Xu, T.; Pruess, K.

    2009-12-01

    Chemical reactions with dissolved CO2 in the aqueous phase have long been considered in fundamental geosciences and practical applications. Recently, studies on geologic carbon sequestration and enhanced geothermal systems using CO2 as heat transmission fluid have brought new interests in chemical reaction processes directly with supercritical CO2 (scCO2, or gas phase). In the vicinity of a CO2 injection well, the aqueous fluid initially present in a geological formation would be quickly removed by dissolution (evaporation) into the flowing gas stream and by immiscible displacement by the scCO2, creating a gas phase dominant zone. In this zone, the water evaporation could cause formation dry-out and precipitation of salt near the injection well, reducing formation porosity, permeability, and injectivity. The scCO2 may directly attack well construction materials such as cement. Over time, the gas phase will tend to migrate upwards towards the caprock because the density of the scCO2 is lower than that of the aqueous phase. In the upper portions of the reservoir, the scCO2 will directly react with caprock minerals and alter the hydrological properties and mechanical strength. On the other hand, the scCO2 phase will maintain the dissolution into the aqueous phase, lowering pH, inducing mineral dissolution, complexing with dissolved cations, increasing CO2 solubility, increasing the density of the aqueous phase, and promoting “convective mixing”. Chemical processes are quite different in the scCO2 dominant geologic systems. The absence of an aqueous phase poses unique questions, as little is presently known about the chemistry of non-aqueous systems. Additional issues arise from the reactivity of water that is dissolved in the ScCO2 phase. In this presentation, the author will discuss the importance, state of the studies performed, and future research directions.

  4. Search with the ATLAS detector for new physics with significant missing transverse energy and two isolated leptons

    Indian Academy of Sciences (India)

    João Firmino Da Costa; on behalf of the ATLAS Collaboration

    2012-11-01

    Results of searches for supersymmetry in events with significant missing transverse energy and two isolated leptons with the ATLAS experiment at the LHC are presented. Three analyses are presented here, the first two are analyses with leptons of opposite charge and same charge, respectively. The third one is an analysis that searches for an excess of same-flavour oppositecharge lepton pairs over those of different-flavour. Data corresponding to an integrated luminosity of 1 fb-1 are analysed.

  5. Increasing significance of advanced physical/chemical processes in the development and application of sustainable wastewater treatment systems

    NARCIS (Netherlands)

    Rulkens, W.H.

    2008-01-01

    The awareness of the problem of the scarcity of water of high quality has strongly changed the approach of wastewater treatment. Currently, there is an increasing need for the beneficial reuse of treated wastewater and to recover valuable products and energy from the wastewater. Because microbiologi

  6. Particle production and chemical freezeout from the hybrid UrQMD approach at NICA energies

    CERN Document Server

    Tawfik, Abdel Nasser; Shalaby, Asmaa G; Hanafy, Mahmoud; Sorin, Alexander; Rogachevsky, Oleg; Scheinast, Werner

    2016-01-01

    The energy dependence of various particle ratios is calculated within the Ultra-Relativistic Quantum Molecular Dynamics approach and compared with the hadron resonance gas (HRG) model and measurements from various experiments, including RHIC-BES, SPS and AGS. It is found that the UrQMD particle ratios agree well with the experimental results at the RHIC-BES energies. Thus, we have utilized UrQMD in simulating particle ratios at other beam energies down to 3 GeV, which will be accessed at NICA and FAIR future facilities. We observe that the particle ratios for crossover and first-order phase transition, implemented in the hybrid UrQMD v3.4, are nearly indistinguishable, especially at low energies (at large baryon chemical potentials or high density).

  7. Particle production and chemical freezeout from the hybrid UrQMD approach at NICA energies

    Energy Technology Data Exchange (ETDEWEB)

    Nasser Tawfik, Abdel [Modern University for Technology and Information (MTI), Egyptian Center for Theoretical Physics (ECTP), Cairo (Egypt); World Laboratory for Cosmology and Particle Physics (WLCAPP), Cairo (Egypt); Abou-Salem, Loutfy I. [Benha University, Physics Department, Faculty of Science, Benha (Egypt); Shalaby, Asmaa G.; Hanafy, Mahmoud [World Laboratory for Cosmology and Particle Physics (WLCAPP), Cairo (Egypt); Benha University, Physics Department, Faculty of Science, Benha (Egypt); Sorin, Alexander [Joint Institute for Nuclear Research, Bogoliubov Laboratory of Theoretical Physics, Dubna, Moscow region (Russian Federation); Joint Institute for Nuclear Research, Veksler and Baldin Laboratory of High Energy Physics, Dubna, Moscow region (Russian Federation); National Research Nuclear University (MEPhI), Moscow (Russian Federation); Dubna International University, Dubna (Russian Federation); Rogachevsky, Oleg; Scheinast, Werner [Joint Institute for Nuclear Research, Veksler and Baldin Laboratory of High Energy Physics, Dubna, Moscow region (Russian Federation)

    2016-10-15

    The energy dependence of various particle ratios is calculated within the Ultra-relativistic Quantum Molecular Dynamics approach and compared with the hadron resonance gas (HRG) model and measurements from various experiments, including RHIC-BES, SPS and AGS. It is found that the UrQMD particle ratios agree well with the experimental results at the RHIC-BES energies. Thus, we have utilized UrQMD in simulating particle ratios at other beam energies down to 3GeV, which will be accessed at NICA and FAIR future facilities. We observe that the particle ratios for crossover and first-order phase transition, implemented in the hybrid UrQMD v3.4, are nearly indistinguishable, especially at low energies (at large baryon chemical potentials or high density). (orig.)

  8. Energy

    CERN Document Server

    Foland, Andrew Dean

    2007-01-01

    Energy is the central concept of physics. Unable to be created or destroyed but transformable from one form to another, energy ultimately determines what is and isn''t possible in our universe. This book gives readers an appreciation for the limits of energy and the quantities of energy in the world around them. This fascinating book explores the major forms of energy: kinetic, potential, electrical, chemical, thermal, and nuclear.

  9. Prospects for conversion of solar energy into chemical fuels: the concept of a solar fuels industry.

    Science.gov (United States)

    Harriman, Anthony

    2013-08-13

    There is, at present, no solar fuels industry anywhere in the world despite the well-publicized needs to replace our depleting stock of fossil fuels with renewable energy sources. Many obstacles have to be overcome in order to store sunlight in the form of chemical potential, and there are severe barriers to surmount in order to produce energy on a massive scale, at a modest price and in a convenient form. It is also essential to allow for the intermittent nature of sunlight, its diffusiveness and variability and to cope with the obvious need to use large surface areas for light collection. Nonetheless, we have no alternative but to devise viable strategies for storage of sunlight as biomass or chemical feedstock. Simple alternatives, such as solar heating, are attractive in terms of quick demonstrations but are not the answer. Photo-electrochemical devices might serve as the necessary machinery by which to generate electronic charge but the main problem is to couple these charges to the multi-electron catalysis needed to drive energy-storing chemical reactions. Several potential fuels (CO, H₂, HCOOH, NH₃, O₂, speciality organics, etc.) are possible, but the photochemical reduction of CO₂ deserves particular mention because of ever-growing concerns about overproduction of greenhouse gases. The prospects for achieving these reactions under ambient conditions are considered herein.

  10. Band Gap Engineering in a 2D Material for Solar-to-Chemical Energy Conversion.

    Science.gov (United States)

    Hu, Jun; Guo, Zhenkun; Mcwilliams, Peter E; Darges, John E; Druffel, Daniel L; Moran, Andrew M; Warren, Scott C

    2016-01-13

    The electronic structure of 2D semiconductors depends on their thickness, providing new opportunities to engineer semiconductors for energy conversion, electronics, and catalysis. Here we show how a 3D semiconductor, black phosphorus, becomes active for solar-to-chemical energy conversion when it is thinned to a 2D material. The increase in its band gap, from 0.3 eV (3D) to 2.1 eV (2D monolayer), is accompanied by a 40-fold enhancement in the formation of chemical products. Despite this enhancement, smaller flakes also have shorter excited state lifetimes. We deduce a mechanism in which recombination occurs at flake edges, while the "van der Waals" surface of black phosphorus bonds to chemical intermediates and facilitates electron transfer. The unique properties of black phosphorus highlight its potential as a customizable material for solar energy conversion and catalysis, while also allowing us to identify design rules for 2D photocatalysts that will enable further improvements in these materials.

  11. Chemical composition and metabolizable energy values of corn germ meal obtained by wet milling for layers

    Directory of Open Access Journals (Sweden)

    CS Albuquerque

    2014-03-01

    Full Text Available An experiment was carried out to determine the chemical composition, metabolizable energy values, and coefficients of nutrient digestibility of corn germ meal for layers. The chemical composition of corn germ meal was determined, and then a metabolism assay was performed to determine its apparent metabolizable energy (AME and apparent metabolizable energy corrected for nitrogen (AMEn values and its dry matter and gross energy apparent metabolizability coefficients (CAMDM and CAMGE, respectively. In the 8-day assay (four days of adaptation and four days of total excreta collection, 60 29-week-old white Lohman LSL layers were used. A completely randomized experimental design, with three treatments with five replicates of four birds each, was applied. Treatments consisted of a reference diet and two test diets, containing 20 or 30% corn germ meal. Results were submitted to analysis of variance and means were compared by the Tukey tests at 5% probability level. The chemical composition of corn germ meal was: 96.39% dry matter, 49.48% ether extract, 1.87% ashes, 7243 kcal gross energy/kg, 11.48% protein, 0.19% methionine, 0.21% cystine, 0.48% lysine, 0.40% threonine, 0.72% arginine, 0.35% isoleucine, 0.83% leucine, 0.57% valine, and 0.37% histidine, on as-fed basis. There were no statistical differences in AME, AMEn, CAMDM, and CAMGE values with the inclusion of 20 and 30% corn germ meal in the diets. On dry matter basis, AME, AMEn, CAMDM, and CAMGE values of corn germ meal were: 4,578 and 4,548 kcal/kg, 4,723 and 4,372 kcal/kg, 64.95 and 61.86%, respectively.

  12. Significant enhancement of energy barriers in dinuclear dysprosium single-molecule magnets through electron-withdrawing effects.

    Science.gov (United States)

    Habib, Fatemah; Brunet, Gabriel; Vieru, Veacheslav; Korobkov, Ilia; Chibotaru, Liviu F; Murugesu, Muralee

    2013-09-11

    The effect of electron-withdrawing ligands on the energy barriers of Single-Molecule Magnets (SMMs) is investigated. By introducing highly electron-withdrawing atoms on targeted ligands, the energy barrier was significantly enhanced. The structural and magnetic properties of five novel SMMs based on a dinuclear {Dy2} phenoxo-bridged motif are explored and compared with a previously studied {Dy2} SMM (1). All complexes share the formula [Dy2(valdien)2(L)2]·solvent, where H2valdien = N1,N3-bis(3-methoxysalicylidene) diethylenetriamine, the terminal ligand L = NO3(-) (1), CH3COO(-) (2), ClCH2COO(-) (3), Cl2CHCOO(-) (4), CH3COCHCOCH3(-) (5), CF3COCHCOCF3(-) (6), and solvent = 0.5 MeOH (4), 2 CH2Cl2 (5). Systematic increase of the barrier was observed for all complexes with the most drastic increase seen in 6 when the acac ligand of 5 was fluorinated resulting in a 7-fold enhancement of the anisotropic barrier. Ab initio calculations reveal more axial g tensors as well as higher energy first excited Kramers doublets in 4 and 6 leading to higher energy barriers for those complexes.

  13. Sense of coherence and burnout in the energy and chemicals industry: The moderating role of age

    Directory of Open Access Journals (Sweden)

    Sanet van der Westhuizen

    2015-03-01

    Full Text Available Orientation: Organisations are accommodating four different social generations in the working environment. This poses a challenge for Human Resources departments to manage these diverse age cohorts in the workforce, as they are likely to have different needs, values and variables affecting their wellness.Research purpose: The objective of the present study was to assess whether various age groups differ with regard to their sense of coherence and burnout, and whether age significantly moderates the relationship between sense of coherence and burnout.Motivation for the study: Although the literature review suggests that age groups may differ with regard to their sense of coherence and burnout, the findings seem to be somewhat inconclusive in this regard. There also seems to be a paucity of research examining the interaction effect between sense of coherence, burnout and age. Research approach, design and method: A cross-sectional quantitative survey approach was used. A nonprobability convenience sample of adults (N = 246 – employed in South Africa by an international integrated energy and chemicals company – participated in the study. Correlation, analysis of variance (ANOVA and hierarchical multiple regression analyses were performed to achieve the objectives of the study.Main findings: The results showed that employees between the ages of 51 and 60 years of age experienced higher levels of comprehensibility and lower levels of reduced professional efficacy than their younger counterparts. The relationship between sense of coherence and exhaustion was also stronger for employees between 51 and 60 years old than for younger age categories.Practical/managerial implications: The results of the study can be useful when planning human resource interventions to enhance the well-being of employees from different age groups.Contribution: The results of the study add new insights to the well-being literature by showing that employees’ age is

  14. CO2 utilization: an enabling element to move to a resource- and energy-efficient chemical and fuel production.

    Science.gov (United States)

    Ampelli, Claudio; Perathoner, Siglinda; Centi, Gabriele

    2015-03-13

    CO(2) conversion will be at the core of the future of low-carbon chemical and energy industry. This review gives a glimpse into the possibilities in this field by discussing (i) CO(2) circular economy and its impact on the chemical and energy value chain, (ii) the role of CO(2) in a future scenario of chemical industry, (iii) new routes for CO(2) utilization, including emerging biotechnology routes, (iv) the technology roadmap for CO(2) chemical utilization, (v) the introduction of renewable energy in the chemical production chain through CO(2) utilization, and (vi) CO(2) as a suitable C-source to move to a low-carbon chemical industry, discussing in particular syngas and light olefin production from CO(2). There are thus many stimulating possibilities offered by using CO(2) and this review shows this new perspective on CO(2) at the industrial, societal and scientific levels.

  15. Analysis of Thermal and Chemical Effets on Negative Valve Overlap Period Energy Recovery for Low-Temperature Gasoline Combustion

    Energy Technology Data Exchange (ETDEWEB)

    Ekoto, Dr Isaac [Sandia National Laboratories (SNL); Peterson, Dr. Brian [University of Edinburgh; Szybist, James P [ORNL; Northrop, Dr. William [University of Minnesota

    2015-01-01

    A central challenge for efficient auto-ignition controlled low-temperature gasoline combustion (LTGC) engines has been achieving the combustion phasing needed to reach stable performance over a wide operating regime. The negative valve overlap (NVO) strategy has been explored as a way to improve combustion stability through a combination of charge heating and altered reactivity via a recompression stroke with a pilot fuel injection. The study objective was to analyze the thermal and chemical effects on NVO-period energy recovery. The analysis leveraged experimental gas sampling results obtained from a single-cylinder LTGC engine along with cylinder pressure measurements and custom data reduction methods used to estimate period thermodynamic properties. The engine was fueled by either iso-octane or ethanol, and operated under sweeps of NVO-period oxygen concentration, injection timing, and fueling rate. Gas sampling at the end of the NVO period was performed via a custom dump-valve apparatus, with detailed sample speciation by in-house gas chromatography. The balance of NVO-period input and output energy flows was calculated in terms of fuel energy, work, heat loss, and change in sensible energy. Experiment results were complemented by detailed chemistry single-zone reactor simulations performed at relevant mixing and thermodynamic conditions, with results used to evaluate ignition behavior and expected energy recovery yields. For the intermediate bulk-gas temperatures present during the NVO period (900-1100 K), weak negative temperature coefficient behavior with iso-octane fueling significantly lengthened ignition delays relative to similar ethanol fueled conditions. Faster ethanol ignition chemistry led to lower recovered fuel intermediate yields relative to similar iso-octane fueled conditions due to more complete fuel oxidation. From the energy analysis it was found that increased NVO-period global equivalence ratio, either from lower NVOperiod oxygen

  16. Energy and chemical efficient nitrogen removal at a full-scale MBR water reuse facility

    Directory of Open Access Journals (Sweden)

    Jianfeng Wen

    2015-02-01

    Full Text Available With stringent wastewater discharge limits on nitrogen and phosphorus, membrane bioreactor (MBR technology is gaining popularity for advanced wastewater treatment due to higher effluent quality and smaller footprint. However, higher energy intensity required for MBR plants and increased operational costs for nutrient removal limit wide application of the MBR technology. Conventional nitrogen removal requires intensive energy inputs and chemical addition. There are drivers to search for new technology and process control strategies to treat wastewater with lower energy and chemical demand while still producing high quality effluent. The NPXpress is a patented technology developed by American Water engineers. This technology is an ultra-low dissolved oxygen (DO operation for wastewater treatment and is able to remove nitrogen with less oxygen requirements and reduced supplemental carbon addition in MBR plants. Jefferson Peaks Water Reuse Facility in New Jersey employs MBR technology to treat municipal wastewater and was selected for the implementation of the NPXpress technology. The technology has been proved to consistently produce a high quality reuse effluent while reducing energy consumption and supplemental carbon addition by 59% and 100%, respectively. Lab-scale kinetic studies suggested that NPXpress promoted microorganisms with higher oxygen affinity. Process modelling was used to simulate treatment performance under NPXpress conditions and develop ammonia-based aeration control strategy. The application of the ammonia-based aeration control at the plant further reduced energy consumption by additional 9% and improved treatment performance with 35% reduction in effluent total nitrogen. The overall energy savings for Jefferson Peaks was $210,000 in four years since the implementation of NPXpress. This study provided an insight in design and operation of MBR plants with NPXpress technology and ultra-low DO operations.

  17. Biomass use in chemical and mechanical pulping with biomass-based energy supply

    Energy Technology Data Exchange (ETDEWEB)

    Holmberg, Jonas M.; Gustavsson, Leif [Department of Engineering Physics and Mathematics, Mid Sweden University, SE-831 25 Oestersund (Sweden)

    2007-12-15

    The pulp and paper industry is energy intensive and consumes large amounts of wood. Biomass is a limited resource and its efficient use is therefore important. In this study, the total amount of biomass used for pulp and for energy is estimated for the production of several woodfree (containing only chemical pulp) and mechanical (containing mechanical pulp) printing paper products, under Swedish conditions. Chemical pulp mills today are largely self-sufficient in energy while mechanical pulp mills depend on large amounts of external electricity. Technically, all energy used in pulp- and papermaking can be biomass based. Here, we assume that all energy used, including external electricity and motor fuels, is based on forest biomass. The whole cradle-to-gate chain is included in the analyses. The results indicate that the total amount of biomass required per tonne paper is slightly lower for woodfree than for mechanical paper. For the biomass use per paper area, the paper grammage is decisive. If the grammage can be lowered by increasing the proportion of mechanical pulp, this may lower the biomass use per paper area, despite the higher biomass use per unit mass in mechanical paper. In the production of woodfree paper, energy recovery from residues in the mill accounts for most of the biomass use, while external electricity production accounts for the largest part for mechanical paper. Motor fuel production accounts for 5-7% of the biomass use. The biomass contained in the final paper product is 21-42% of the total biomass use, indicating that waste paper recovery is important. The biomass use was found to be about 15-17% lower for modelled, modern mills compared with mills representative of today's average technology. (author)

  18. Chemically Integrated Inorganic-Graphene Two-Dimensional Hybrid Materials for Flexible Energy Storage Devices.

    Science.gov (United States)

    Peng, Lele; Zhu, Yue; Li, Hongsen; Yu, Guihua

    2016-12-01

    State-of-the-art energy storage devices are capable of delivering reasonably high energy density (lithium ion batteries) or high power density (supercapacitors). There is an increasing need for these power sources with not only superior electrochemical performance, but also exceptional flexibility. Graphene has come on to the scene and advancements are being made in integration of various electrochemically active compounds onto graphene or its derivatives so as to utilize their flexibility. Many innovative synthesis techniques have led to novel graphene-based hybrid two-dimensional nanostructures. Here, the chemically integrated inorganic-graphene hybrid two-dimensional materials and their applications for energy storage devices are examined. First, the synthesis and characterization of different kinds of inorganic-graphene hybrid nanostructures are summarized, and then the most relevant applications of inorganic-graphene hybrid materials in flexible energy storage devices are reviewed. The general design rules of using graphene-based hybrid 2D materials for energy storage devices and their current limitations and future potential to advance energy storage technologies are also discussed.

  19. Generalized Least Energy of Separation for Desalination and Other Chemical Separation Processes

    Directory of Open Access Journals (Sweden)

    Karan H. Mistry

    2013-05-01

    Full Text Available Increasing global demand for fresh water is driving the development and implementation of a wide variety of seawater desalination technologies driven by different combinations of heat, work, and chemical energy. This paper develops a consistent basis for comparing the energy consumption of such technologies using Second Law efficiency. The Second Law efficiency for a chemical separation process is defined in terms of the useful exergy output, which is the minimum least work of separation required to extract a unit of product from a feed stream of a given composition. For a desalination process, this is the minimum least work of separation for producing one kilogram of product water from feed of a given salinity. While definitions in terms of work and heat input have been proposed before, this work generalizes the Second Law efficiency to allow for systems that operate on a combination of energy inputs, including fuel. The generalized equation is then evaluated through a parametric study considering work input, heat inputs at various temperatures, and various chemical fuel inputs. Further, since most modern, large-scale desalination plants operate in cogeneration schemes, a methodology for correctly evaluating Second Law efficiency for the desalination plant based on primary energy inputs is demonstrated. It is shown that, from a strictly energetic point of view and based on currently available technology, cogeneration using electricity to power a reverse osmosis system is energetically superior to thermal systems such as multiple effect distillation and multistage flash distillation, despite the very low grade heat input normally applied in those systems.

  20. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

  1. Chemical production from waste carbon monoxide: its potential for energy conservation

    Energy Technology Data Exchange (ETDEWEB)

    Rohrmann, C.A.; Schiefelbein, G.F.; Molton, P.M.; Li, C.T.; Elliott, D.C.; Baker, E.G.

    1977-11-01

    Results of a study of the potential for energy conservation by producing chemicals from by-product or waste carbon monoxide (CO) from industrial sources are summarized. Extensive compilations of both industrial sources and uses for carbon monoxide were developed and included. Reviews of carbon monoxide purification and concentration technology and preliminary economic evaluations of carbon monoxide concentration, pipeline transportation and utilization of CO in the synthesis of ammonia and methanol are included. Preliminary technical and economic feasibility studies were made of producing ammonia and methanol from the by-product CO produced by a typical elemental phosphorus plant. Methanol synthesis appears to be more attractive than ammonia synthesis when using CO feedstock because of reduced water gas shift and carbon dioxide removal requirements. The economic studies indicate that methanol synthesis from CO appears to be competitive with conventional technology when the price of natural gas exceeds $0.82/million Btu, while ammonia synthesis from CO is probably not competitive until the price of natural gas exceeds $1.90/million Btu. It is concluded that there appears to be considerable potential for energy conservation in the chemical industry, by collecting CO rather than flaring it, and using it to make major chemicals such as ammonia and methanol.

  2. The origin of the chemical profiles of fungal symbionts and their significance for nestmate recognition in Acromyrmex leaf-cutting ants

    DEFF Research Database (Denmark)

    Richard, Freddie-Jeanne; Poulsen, Michael; Hefetz, Abraham

    2007-01-01

    and evaluated the quantitative variation of the 47 compounds in a multivariate analysis. Colony-specific chemical profiles of fungal symbionts were highly distinct and significantly different between the two ant species. We also estimated the relative genetic distances between the fungal symbionts using...... in chemical profiles could be explained by genetic differences between the fungal symbionts. However, there was no significant effect of ant species in partial analyses because genetic differences between symbionts tend to coincide with being reared by different ant species. However, compound groups differed...... significantly with amides, aldehydes, and methyl esters contributing to the correlations, but acetates, alkanes, and formates being unrelated to genetic variation among symbionts. We show experimentally that workers that are previously exposed to and fed with the fungal symbiont of another colony are met...

  3. Predicting corn digestible and metabolizable energy content from its chemical composition in growing pigs

    Institute of Scientific and Technical Information of China (English)

    Quanfeng Li; Jianjun Zang; Dewen Liu; Xiangshu Piao; Changhua Lai; Defa Li

    2014-01-01

    Background:The nutrient composition of corn is variable. To prevent unforeseen reductions in growth performance, grading and analytical methods are used to minimize nutrient variability between calculated and analyzed values. This experiment was carried out to define the sources of variation in the energy content of corn and to develop a practical method to accurately estimate the digestible energy (DE) and metabolisable energy (ME) content of individual corn samples for growing pigs. Twenty samples were taken from each of five provinces in China (Jilin, Hebei, Shandong, Liaoning, and Henan) to obtain a range of quality. Results:The DE and ME contents of the 100 corn samples were measured in 35.3 ± 1.92 kg growing pigs (six pigs per corn sample). Sixty corn samples were used to build the prediction model;the remaining forty samples were used to test the suitability of these models. The chemical composition of each corn sample was determined, and the results were used to establish prediction equations for DE or ME content from chemical characteristics. The mean DE and ME content of the 100 samples were 4,053 and 3,923 kcal/kg (dry matter basis), respectively. The physical characteristics were determined, as well, and the results indicated that the bulk weight and 1,000-kernel weight were not associated with energy content. The DE and ME values could be accurately predicted from chemical characteristics. The best fit equations were as follows:DE, kcal/kg of DM=1062.68+(49.72 × EE)+(0.54 × GE)+(9.11 × starch), with R2=0.62, residual standard deviation (RSD)=48 kcal/kg, and P<0.01;ME, kcal/kg of dry matter basis (DM)=671.54+(0.89 × DE)-(5.57 × NDF)-(191.39 × ash), with R2=0.87, RSD=18 kcal/kg, and P<0.01. Conclusion:This experiment confirms the large variation in the energy content of corn, describes the factors that influence this variation, and presents equations based on chemical measurements that may be used to predict the DE and ME content of individual

  4. Energy and centrality dependence of chemical freeze-out parameters from models

    CERN Document Server

    Kumar, Lokesh

    2013-01-01

    One of the main goals of heavy-ion collision experiments is to study the structure of the QCD phase diagram. The QCD phase diagram is typically plotted as temperature ($T$) vs. baryon chemical potential ($\\mu_{B}$). The statistical thermal model THERMUS compared to experimental data provides chemical freeze-out parameters such as temperature, baryon chemical potential and strangeness saturation factor ($\\gamma_{s}$). However, the values of these parameters depend on models and their underlying assumptions, such as the nature of the ensemble used, particle ratios vs. particle yields, and the treatment of feed-down contributions to particle yields. In these proceedings, we report on a systematic study of chemical freeze-out parameters using THERMUS, as a function of collision centrality and collision energies ($\\sqrt{s_{NN}} =7.7-200$ GeV). These studies are performed with the string melting version of A Multi-Phase Transport (AMPT) model. A comparison is presented of freeze-out parameters between grand-canonic...

  5. Significant Storage on Sensor Storage Space, Energy Consumption and Better Security Based on Routing in Hybrid Sensor Networks

    Directory of Open Access Journals (Sweden)

    K.Nageswara rao

    2011-12-01

    Full Text Available WSNs are characterized by limited resources in term s of communication, computation and energy supply. A critical constraint on sensors networks is that s ensor nodes employ batteries. A second constraint i s that sensors will be deployed unattended and in large nu mbers, so that it will be difficult to change or re charge batteries in the sensors .The Energy Consumption in wireless sensor networks varies greatly based on t he protocols the sensors use and computations used to generate keys for communication among neighbor nodes. Previous research on sensor network security mainly considers homogeneous sensor networks, where all sensor nodes have the same capabilities. Research has shown that homogeneous ad hoc networks have poor performance and scalability. The many-to- one traffic pattern dominates in sensor networks, a nd hence a sensor may only communicate with a small po rtion of its neighbors. Key Management is a fundamental security operation. Most existing key m anagement schemes try to establish shared keys for all pairs of neighbor sensors, no matter whether these nodes communicate with each other or not, and this causes large overhead and more energy consumption a nd more storage requirement. In this paper, we adopt a Hybrid Sensor Network (HSN model for bette r performance and security. We propose a novel routing-driven key establishment scheme, which only establishes shared keys for neighbor sensors that communicate with each other. We utilize Elliptic Cu rve Cryptography in the design of an efficient key Establishment scheme for sensor nodes. The performa nce evaluation and security analysis show that our key Establishment scheme can provide better securit y with significant reductions on communication overhead, storage space and energy consumption than other key Establishment schemes.

  6. The Role of Chemical Processes in the Transition to Sustainable Energy Systems

    Energy Technology Data Exchange (ETDEWEB)

    Stucki, S.; Palumbo, R.; Baltensperger, U.; Boulouchos, K.; Haas, O.; Scherer, G.G.; Siegwolf, R.; Wokaun, A

    2002-01-01

    Chemical science and engineering play a central role in improving the eco- efficiency of energy services, be it by optimizing fossil fuel utilization from the source to the sinks, be it by exploring new ways of replacing fossil fuels with renewable ones. Catalytic fuel processing is required for providing clean and easy to convert inputs from contaminated and/or high molecular weight primary resources into efficient energy conversion systems such as advanced combustion engines and fuel cells. The switch from conventional fossil fuel resources to renewables such as solar or biomass requires new approaches in chemical engineering. Efficiency vs. emissions trade-offs for improving the eco-performance of combustion engines need to be optimized with improved understanding of the complex chemistry taking place in flames. New materials for fuel cells and batteries provide a means of making these devices applicable, thereby drastically cutting down on emissions from energy systems. Chemistry is not only involved in fuel processing and conversion, but it is also important at the end of the pipe, i.e. in catalytic emission control devices, in the treatment of hazardous residues from the incineration of waste materials, and in the complex interactions of air pollutants with the biosphere. (author)

  7. Frost flowers on young Arctic sea ice: The climatic, chemical, and microbial significance of an emerging ice type

    DEFF Research Database (Denmark)

    Barber, D.; Ehn, J.; Pucko, M.

    2014-01-01

    Ongoing changes in Arctic sea ice are increasing the spatial and temporal range of young sea ice types over which frost flowers can occur, yet the significance of frost flowers to ocean-sea ice-atmosphere exchange processes remains poorly understood. Frost flowers form when moisture from seawater...... formed. The new ice and frost flowers dramatically changed the radiative and thermal environment. The frost flowers were about 5°C colder than the brine surface, with an approximately linear temperature gradient from their base to their upper tips. Salinity and δ18O values indicated that frost flowers...... of CO2 at the brine-wetted sea ice surface, in line with expectations from the brine chemistry. Bacteria concentrations generally increased with salinity in frost flowers and the surface slush layer. Bacterial densities and taxa indicated that a selective process occurred at the ice surface...

  8. Evaluation of various feedstuffs of ruminants in terms of chemical composition and metabolisable energy content

    Directory of Open Access Journals (Sweden)

    Dinesh Kumar

    2015-05-01

    Full Text Available Aim: The aim was to determine the chemical composition and metabolisable energy (ME content of feedstuffs used in ruminant animals using in vitro method. Materials and Methods: A total of 18 feedstuffs used for ruminant feeding including cultivated non-leguminous fodders like maize, sorghum, pearl millet, and oat; leguminous fodders like cowpea and berseem; agro-industrial by-products such as wheat bran, deoiled rice bran, rice polish, wheat straw, and concentrates such as mustard oil cake, groundnut cake, soybean meal, cotton seed cake, grains like maize, oat, wheat, and barley were taken for this study. Chemical compositions and cell wall constituents of test feeds were determined in triplicate. The crude protein (CP content was calculated as nitrogen (N × 6.25. True dry matter digestibility (TDMD, true organic matter digestibility (TOMD, ME, and partitioning factor (PF values were determined by in vitro gas production technique (IVGPT. Results: The CP content of non-leguminous fodders varied from 7.29% (sorghum to 9.51% (maize, but leguminous fodders had less variation in CP. Oilseed cakes/meals had high CP and ether extract (EE content than other feedstuffs except rice polish, which had 12.80% EE. Wheat straw contained highest fiber fractions than the other ingredients. ME content was highest in grains (wheat-12.02 MJ/kg and lowest in wheat straw (4.65 MJ/kg and other roughages. TDMD of grains and oilseed cakes/meals were higher than the fodders and agro-industrial by-products. The same trend was observed for TOMD. Conclusions: It was concluded that the energy feeds showed a great variation in chemical composition and ME content. The results of this study demonstrated that the kinetics of gas production of energy feed sources differed among themselves. Evaluation of various feedstuffs is helpful in balanced ration formulation for field animals and under farm conditions for better utilization of these commonly available feed resources.

  9. Heat and mass transfer in unsteady rotating fluid flow with binary chemical reaction and activation energy.

    Directory of Open Access Journals (Sweden)

    Faiz G Awad

    Full Text Available In this study, the Spectral Relaxation Method (SRM is used to solve the coupled highly nonlinear system of partial differential equations due to an unsteady flow over a stretching surface in an incompressible rotating viscous fluid in presence of binary chemical reaction and Arrhenius activation energy. The velocity, temperature and concentration distributions as well as the skin-friction, heat and mass transfer coefficients have been obtained and discussed for various physical parametric values. The numerical results obtained by (SRM are then presented graphically and discussed to highlight the physical implications of the simulations.

  10. Atomic Layer Deposition Al2O3 Coatings Significantly Improve Thermal, Chemical, and Mechanical Stability of Anodic TiO2 Nanotube Layers

    Science.gov (United States)

    2017-01-01

    We report on a very significant enhancement of the thermal, chemical, and mechanical stability of self-organized TiO2 nanotubes layers, provided by thin Al2O3 coatings of different thicknesses prepared by atomic layer deposition (ALD). TiO2 nanotube layers coated with Al2O3 coatings exhibit significantly improved thermal stability as illustrated by the preservation of the nanotubular structure upon annealing treatment at high temperatures (870 °C). In addition, a high anatase content is preserved in the nanotube layers against expectation of the total rutile conversion at such a high temperature. Hardness of the resulting nanotube layers is investigated by nanoindentation measurements and shows strongly improved values compared to uncoated counterparts. Finally, it is demonstrated that Al2O3 coatings guarantee unprecedented chemical stability of TiO2 nanotube layers in harsh environments of concentrated H3PO4 solutions. PMID:28291942

  11. Estimated Energy Savings and Financial Impacts of Nanomaterials by Design on Selected Applications in the Chemical Industry

    Energy Technology Data Exchange (ETDEWEB)

    Thayer, Gary R. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Roach, J. Fred [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Dauelsberg, Lori [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2006-03-01

    This study provides a preliminary analysis of the potential impact that nanotechnology could have on energy efficiency, economic competitiveness, waste reduction, and productivity, in the chemical and related industries.

  12. The Interconversion of Electrical and Chemical Energy: The Electrolysis of Water and the Hydrogen-Oxygen Fuel Cell.

    Science.gov (United States)

    Roffia, Sergio; And Others

    1988-01-01

    Discusses some of the drawbacks of using a demonstration of the electrolysis of water to illustrate the interconversion between electrical and chemical energy. Illustrates a simple apparatus allowing demonstration of this concept while overcoming these drawbacks. (CW)

  13. Electron and chemical reservoir corrections for point-defect formation energies

    Science.gov (United States)

    Freysoldt, Christoph; Lange, Björn; Neugebauer, Jörg; Yan, Qimin; Lyons, John L.; Janotti, Anderson; Van de Walle, Chris G.

    2016-04-01

    Point-defect formation energies calculated within the framework of density functional theory often depend on the choice of the exchange and correlation (xc) functional. We show that variations between the local density approximation (LDA), generalized gradient approximation (GGA), and hybrid functionals mainly arise from differences in the position of the bulk valence-band maximum, as well as in the reference energies for the chemical potential obtained with distinct xc functionals. We demonstrate for point defects relevant for p -type GaN that these differences can be accounted for by corrections, reducing the maximum disagreement between the different functionals from more than 2 eV to below 0.2 eV. Our correction scheme should be useful for performing high-throughput calculations in cases where full hybrid functional calculations are prohibitively expensive.

  14. Linear solvation energy relationships for toxicity of selected organic chemicals to Daphnia pulex and Daphnia magna

    Science.gov (United States)

    Passino, Dora R.M.; Hickey, James P.; Frank, Anthony M.

    1988-01-01

    In the Laurentian Great Lakes, more than 300 contaminants have been identified in fish, other biota, water, and sediment. Current hazard assessment of these chemicals by the National Fisheries Research Center-Great Lakes is based on their toxicity, occurrence in the environment, and source. Although scientists at the Center have tested over 70 chemicals with the crustacean Daphnia pulex, the number of experimental data needed to screen the huge array of chemicals in the Great Lakes exceeds the practical capabilities of conducting bioassays. This limitation can be partly circumvented, however, by using mathematical models based on quantitative structure-activity relationships (QSAR) to provide rapid, inexpensive estimates of toxicity. Many properties of chemicals, including toxicity, bioaccumulation and water solubility are well correlated and can be predicted by equations of the generalized linear solvation energy relationships (LSER). The equation we used to model solute toxicity is Toxicity = constant + mVI/100 + s (π* + dδ) + bβm + aαm where VI = intrinsic (Van der Waals) molar volume; π* = molecular dipolarity/polarizability; δ = polarizability 'correction term'; βm = solute hydrogen bond acceptor basicity; and αm = solute hydrogen bond donor acidity. The subscript m designates solute monomer values for α and β. We applied the LSER model to 48-h acute toxicity data (measured as immobilization) for six classes of chemicals detected in Great Lakes fish. The following regression was obtained for Daphnia pulex (concentration = μM): log EC50 = 4.86 - 4.35 VI/100; N = 38, r2 = 0.867, sd = 0.403 We also used the LSER modeling approach to analyze to a large published data set of 24-h acute toxicity for Daphnia magna; the following regression resulted, for eight classes of compounds (concentration = mM): log EC50 = 3.88 - 4.52 VI/100 - 1.62 π* + 1.66 βm - 0.916 αm; N = 62, r2 = 0.859, sd = 0.375 In addition we developed computer software that identifies

  15. Lipid Replacement Therapy Drink Containing a Glycophospholipid Formulation Rapidly and Significantly Reduces Fatigue While Improving Energy and Mental Clarity

    Directory of Open Access Journals (Sweden)

    Robert Settineri

    2011-08-01

    Full Text Available Background: Fatigue is the most common complaint of patients seeking general medical care and is often treated with stimulants. It is also important in various physical activities of relatively healthy men and women, such as sports performance. Recent clinical trials using patients with chronic fatigue have shown the benefit of Lipid Replacement Therapy in restoring mitochondrial electron transport function and reducing moderate to severe chronic fatigue. Methods: Lipid Replacement Therapy was administered for the first time as an all-natural functional food drink (60 ml containing polyunsaturated glycophospholipids but devoid of stimulants or herbs to reduce fatigue. This preliminary study used the Piper Fatigue Survey instrument as well as a supplemental questionnaire to assess the effects of the glycophospholipid drink on fatigue and the acceptability of the test drink in adult men and women. A volunteer group of 29 subjects of mean age 56.2±4.5 years with various fatigue levels were randomly recruited in a clinical health fair setting to participate in an afternoon open label trial on the effects of the test drink. Results: Using the Piper Fatigue instrument overall fatigue among participants was reduced within the 3-hour seminar by a mean of 39.6% (p<0.0001. All of the subcategories of fatigue showed significant reductions. Some subjects responded within 15 minutes, and the majority responded within one hour with increased energy and activity and perceived improvements in cognitive function, mental clarity and focus. The test drink was determined to be quite acceptable in terms of taste and appearance. There were no adverse events from the energy drink during the study.Functional Foods in Health and Disease 2011; 8:245-254Conclusions: The Lipid Replacement Therapy functional food drink appeared to be a safe, acceptable and potentially useful new method to reduce fatigue, sustain energy and improve perceptions of mental function.

  16. Performance and cost of energy transport and storage systems for dish applications using reversible chemical reactions

    Science.gov (United States)

    Schredder, J. M.; Fujita, T.

    1984-01-01

    The use of reversible chemical reactions for energy transport and storage for parabolic dish networks is considered. Performance and cost characteristics are estimated for systems using three reactions (sulfur-trioxide decomposition, steam reforming of methane, and carbon-dioxide reforming of methane). Systems are considered with and without storage, and in several energy-delivery configurations that give different profiles of energy delivered versus temperature. Cost estimates are derived assuming the use of metal components and of advanced ceramics. (The latter reduces the costs by three- to five-fold). The process that led to the selection of the three reactions is described, and the effects of varying temperatures, pressures, and heat exchanger sizes are addressed. A state-of-the-art survey was performed as part of this study. As a result of this survey, it appears that formidable technical risks exist for any attempt to implement the systems analyzed in this study, especially in the area of reactor design and performance. The behavior of all components and complete systems under thermal energy transients is very poorly understood. This study indicates that thermochemical storage systems that store reactants as liquids have efficiencies below 60%, which is in agreement with the findings of earlier investigators.

  17. The effects of high electronic energy loss on the chemical modification of polyimide

    CERN Document Server

    SunYouMei; Jin Yun Fan; Liu Chang Long; LiuJie; Wang Zhi Guang; Zhang Qi; Zhu Zhi Yong

    2002-01-01

    In order to observe the role of electronic energy loss (dE/dX) sub e on chemical modification of polyimide (PI), the multi-layer stacks (corresponding to different dE/dX) were irradiated by different swift heavy ions (1.37 GeV Ar sup 4 sup 0 , 1.98 GeV Kr sup 8 sup 4 , 1.755 GeV Xe sup 1 sup 3 sup 6 and 2.636 GeV U sup 2 sup 3 sup 8) under vacuum and room temperature. The chemical changes of modified PI films were studied by Fourier transform infrared (FTIR) and ultraviolet/visible (UV/Vis) absorption spectroscopy. The degradation of PI was investigated in the fluence range from 1x10 sup 1 sup 0 to 5.5x10 sup 1 sup 2 ions/cm sup 2 and different electronic energy loss from 0.77 to 11.5 keV/nm. The FTIR results show the absorbance of the typical function group decrease exponentially as a function of fluence. The alkyne end group was found after irradiation and its formation radii were 5.6 and 5.9 nm corresponding to 8.8 and 11.5 keV/nm Xe irradiation respectively. UV/Vis analysis indicates the radiation induced...

  18. Process simulation and maximization of energy output in chemical-looping combustion using ASPEN plus

    Directory of Open Access Journals (Sweden)

    Xiao Zhang, Subhodeep Banerjee, Ling Zhou, Ramesh Agarwal

    2015-01-01

    Full Text Available Chemical-looping combustion (CLC is currently considered as a leading technology for reducing the economic cost of CO2 capture. In this paper, several process simulations of chemical-looping combustion are conducted using the ASPEN Plus software. The entire CLC process from the beginning of coal gasification to the reduction and oxidation of the oxygen carrier is modeled and validated against experimental data. The energy balance of each major component of the CLC process, e.g., the fuel and air reactors and air/flue gas heat exchangers is examined. Different air flow rates and oxygen carrier feeding rates are used in the simulations to obtain the optimum ratio of coal, air, and oxygen carrier that produces the maximum power. Two scaled-up simulations are also conducted to investigate the influence of increase in coal feeding on power generation. It is demonstrated that the optimum ratio of coal, air supply, and oxygen carrier for maximum power generation remains valid for scaled-up cases with substantially larger coal feeding rates; the maximum power generation scales up linearly by using the process simulation models in ASPEN Plus. The energy output from four different types of coals is compared, and the optimum ratio of coal, air supply and oxygen carrier for maximum power generation for each type of coal is determined.

  19. An isomer-specific high-energy collision-induced dissociation MS/MS database for forensic applications: a proof-of-concept on chemical warfare agent markers.

    Science.gov (United States)

    Subramaniam, Raja; Östin, Anders; Nygren, Yvonne; Juhlin, Lars; Nilsson, Calle; Åstot, Crister

    2011-09-01

    Spectra database search has become the most popular technique for the identification of unknown chemicals, minimizing the need for authentic reference chemicals. In the present study, an isomer-specific high-energy collision-induced dissociation (CID) MS/MS spectra database of 12 isomeric O-hexyl methylphosphonic acids (degradation markers of nerve agents) was created. Phosphonate anions were produced by the electrospray ionization of phosphonic acids or negative-ion chemical ionization of their fluorinated derivatives and were analysed in a hybrid magnetic-sector-time-of-flight tandem mass spectrometer. A centre-of-mass energy (E(com)) of 65 eV led to an optimal sequential carbon-carbon bond breakage, which was interpreted in terms of charge remote fragmentation. The proposed mechanism is discussed in comparison with the routinely used low-energy CID MS/MS. Even-mass (odd-electron) charge remote fragmentation ion series were diagnostic of the O-alkyl chain structure and can be used to interpret unknown spectra. Together with the odd-mass ion series, they formed highly reproducible, isomer-specific spectra that gave significantly higher database matches and probability factors (by 1.5 times) than did the EI MS spectra of the trimethylsilyl derivatives of the same isomers. In addition, ionization by negative-ion chemical ionization and electrospray ionization resulted in similar spectra, which further highlights the general potential of the high-energy CID MS/MS technique.

  20. Carbon Dioxide Extraction from the Atmosphere Through Engineered Chemical Sinkage: Enabling Energy and Environmental Security

    Science.gov (United States)

    Dubey, M. K.; Ziock, H.; Rueff, G.; Smith, W. S.; Colman, J.; Elliott, S.; Lackner, K.; Johnston, N. A.

    2002-05-01

    We present the case for carbon dioxide (CO2) extraction from air using engineered chemical sinks as a means of sustaining fossil energy use by avoiding climate change. Existing carbon sequestration strategies such as CO2 injection into geologic formations or the deep ocean and mineral carbonation, require a pure stream of concentrated CO2 to be viable. Furthermore, current emphasis on reducing the global CO2 emissions is on large centralized power plants. However, more than half of all emissions are from the transportation sector and small, distributed sources such as home heating, etc. Most solutions for dealing with these sources explicitly or implicitly entail completely overhauling the existing infrastructure. To solve these problems, Los Alamos National Laboratory has conceived a novel approach for directly extracting CO2 from the atmosphere. Direct extraction converts the dilute CO2 (370 parts per million) in the atmosphere into a pure CO2 stream ready for permanent sequestration. It provides the following advantages: (1) Preserves our existing energy use and fuel distribution systems, which represent a large investment, (2) Indirectly captures CO2 from the myriad of small, distributed, and mobile sources that otherwise are not accessible to sequestration, (3) Allows atmospheric CO2 levels to be restored to their pre-industrial age value, (4) Provides free transport of CO2 to suitable sequestration sites by using natural atmospheric circulation, and (5) Is relatively compact and therefore inexpensive when compared to renewable concepts. Our concept harnesses atmospheric circulation to transport CO2 to sites where the CO2 is extracted by binding it to an adsorbent. The bound CO2 is then recovered as pure gas by heating together with the solid adsorbent that is recycled. As a proof of concept, we show that an aqueous Ca(OH)2 solution efficiently converts CO2 to a CaCO3 solid that can be heated to obtain pure CO2 and recover the CaO. Even with recycling costs

  1. Fluctuations as a test of chemical nonequilibrium at energies available at the CERN Large Hadron Collider

    Science.gov (United States)

    Begun, Viktor

    2016-11-01

    It is shown that large chemical potential leads to the significant increase of multiplicity fluctuations for bosons, and makes the fluctuations infinite in the case of Bose-Einstein condensation. It allows us to distinguish between the models that explain the anomalous proton to pion ratio and the low transverse momentum enhancement of pion spectra in Pb+Pb collisions at the Large Hadron Collider within chemical equilibrium or nonequilibrium models. The effects of resonance decays, finite size of the system, requirements to the event statistics, different momentum cuts, and limited detector acceptance are considered. The obtained results show the possibility to observe a substantial increase of the normalized kurtosis for positively or negatively charged pions in the case of nonequilibrium or partial pion condensation using currently measured data.

  2. Dissipation, generalized free energy, and a self-consistent nonequilibrium thermodynamics of chemically driven open subsystems.

    Science.gov (United States)

    Ge, Hao; Qian, Hong

    2013-06-01

    Nonequilibrium thermodynamics of a system situated in a sustained environment with influx and efflux is usually treated as a subsystem in a larger, closed "universe." A question remains with regard to what the minimally required description for the surrounding of such an open driven system is so that its nonequilibrium thermodynamics can be established solely based on the internal stochastic kinetics. We provide a solution to this problem using insights from studies of molecular motors in a chemical nonequilibrium steady state (NESS) with sustained external drive through a regenerating system or in a quasisteady state (QSS) with an excess amount of adenosine triphosphate (ATP), adenosine diphosphate (ADP), and inorganic phosphate (Pi). We introduce the key notion of minimal work that is needed, W(min), for the external regenerating system to sustain a NESS (e.g., maintaining constant concentrations of ATP, ADP and Pi for a molecular motor). Using a Markov (master-equation) description of a motor protein, we illustrate that the NESS and QSS have identical kinetics as well as the second law in terms of the same positive entropy production rate. The heat dissipation of a NESS without mechanical output is exactly the W(min). This provides a justification for introducing an ideal external regenerating system and yields a free-energy balance equation between the net free-energy input F(in) and total dissipation F(dis) in an NESS: F(in) consists of chemical input minus mechanical output; F(dis) consists of dissipative heat, i.e. the amount of useful energy becoming heat, which also equals the NESS entropy production. Furthermore, we show that for nonstationary systems, the F(dis) and F(in) correspond to the entropy production rate and housekeeping heat in stochastic thermodynamics and identify a relative entropy H as a generalized free energy. We reach a new formulation of Markovian nonequilibrium thermodynamics based on only the internal kinetic equation without further

  3. Fully solar-powered photoelectrochemical conversion for simultaneous energy storage and chemical sensing.

    Science.gov (United States)

    Wang, Yongcheng; Tang, Jing; Peng, Zheng; Wang, Yuhang; Jia, Dingsi; Kong, Biao; Elzatahry, Ahmed A; Zhao, Dongyuan; Zheng, Gengfeng

    2014-06-11

    We report the development of a multifunctional, solar-powered photoelectrochemical (PEC)-pseudocapacitive-sensing material system for simultaneous solar energy conversion, electrochemical energy storage, and chemical detection. The TiO2 nanowire/NiO nanoflakes and the Si nanowire/Pt nanoparticle composites are used as photoanodes and photocathodes, respectively. A stable open-circuit voltage of ∼0.45 V and a high pseudocapacitance of up to ∼455 F g(-1) are obtained, which also exhibit a repeating charging-discharging capability. The PEC-pseudocapacitive device is fully solar powered, without the need of any external power supply. Moreover, this TiO2 nanowire/NiO nanoflake composite photoanode exhibits excellent glucose sensitivity and selectivity. Under the sun light illumination, the PEC photocurrent shows a sensitive increase upon different glucose additions. Meanwhile in the dark, the open-circuit voltage of the charged pseudocapacitor also exhibits a corresponding signal over glucose analyte, thus serving as a full solar-powered energy conversion-storage-utilization system.

  4. Low Energy Effective Theory of QCD at High Isospin Chemical Potential

    CERN Document Server

    Cohen, Thomas D

    2015-01-01

    The goal of this paper is to arrive at a low energy effective theory of QCD with two massless flavors of quarks at very high isospin density and zero baryon density. In a seminal paper by Son and Stephanov in the year 2001, it was conjectured that the low energy dynamics of QCD with two light flavors at asymptotically high isospin density was described by that of a pure Yang-Mills effective Lagrangian. Since the existence of a first order deconfinement phase transition with increasing temperature is a feature of every pure SU(N) Yang-Mills theory with N greater than or equal to 3, the regime considered in this paper is also expected to exhibit a first order deconfinement phase transition with increasing temperature. However, the low energy constants(LEC) of this pure Yang-Mills theory have not been calculated till date. We calculate the LEC s for this effective theory which in turn enables us to calculate the critical temperature of the deconfinement transition as a function of the isospin chemical potential ...

  5. Generalization of classical mechanics for nuclear motions on nonadiabatically coupled potential energy surfaces in chemical reactions.

    Science.gov (United States)

    Takatsuka, Kazuo

    2007-10-18

    Classical trajectory study of nuclear motion on the Born-Oppenheimer potential energy surfaces is now one of the standard methods of chemical dynamics. In particular, this approach is inevitable in the studies of large molecular systems. However, as soon as more than a single potential energy surface is involved due to nonadiabatic coupling, such a naive application of classical mechanics loses its theoretical foundation. This is a classic and fundamental issue in the foundation of chemistry. To cope with this problem, we propose a generalization of classical mechanics that provides a path even in cases where multiple potential energy surfaces are involved in a single event and the Born-Oppenheimer approximation breaks down. This generalization is made by diagonalization of the matrix representation of nuclear forces in nonadiabatic dynamics, which is derived from a mixed quantum-classical representation of the electron-nucleus entangled Hamiltonian [Takatsuka, K. J. Chem. Phys. 2006, 124, 064111]. A manifestation of quantum fluctuation on a classical subsystem that directly contacts with a quantum subsystem is discussed. We also show that the Hamiltonian thus represented gives a theoretical foundation to examine the validity of the so-called semiclassical Ehrenfest theory (or mean-field theory) for electron quantum wavepacket dynamics, and indeed, it is pointed out that the electronic Hamiltonian to be used in this theory should be slightly modified.

  6. Chemical composition and metabolizable energy values of feedstuffs for broiler chickens

    Directory of Open Access Journals (Sweden)

    Eliane Aparecida da Silva

    2012-03-01

    Full Text Available The objective of this study was to estimate the values of apparent metabolizable energy and apparent metabolizable energy corrected for nitrogen balance and determine the chemical composition of the following feedstuffs: babassu meal, sunflower meal, corn gluten meal, babassu starch flour, meat and bones meal, beans, millet, cookies residue, pasta residue and bread-making residue. The traditional method of excreta collection was used with broilers in the period of 14 to 24 days of age, which were distributed in a completely randomized design with eleven treatments and six replicates of six birds each. Each feedstuff replaced the reference diet at levels of 30 or 40% depending on the type of feedstuff. Chicks were housed in cages fitted with trays to collect the excreta. The apparent metabolizable energy corrected for nitrogen balance (kcal/kg on the natural matter of feedstuffs were: babassu meal, 1,116; sunflower meal, 1,607; corn gluten meal, 3,826; babassu flour starch, 1,731; meat and bone flour, 2,524; common beans, 693; millet, 3,046; cookies residue, 3,351; pasta residue, 3,543 and bread-making residue, 3,494.

  7. Experimental program to stimulate competitive energy research in North Dakota: Summary and significance of DOE Trainee research

    Energy Technology Data Exchange (ETDEWEB)

    Boudjouk, Philip

    1999-07-01

    The general goals of the North Dakota DOE/EPSCoR Program are to enhance the capabilities of North Dakota's researchers to conduct nationally competitive energy-related research and to develop science and engineering human resources to meet current and future needs in energy-related areas. Doctoral students were trained and energy research was conducted.

  8. A Simple Method for the Calculation of Lattice Energies of Inorganic Ionic Crystals Based on the Chemical Hardness.

    Science.gov (United States)

    Kaya, Savaş; Kaya, Cemal

    2015-09-08

    This paper presents a new technique for estimation of lattice energies of inorganic ionic compounds using a simple formula. This new method demonstrates the relationship between chemical hardness and lattice energies of ionic compounds. Here chemical hardness values of ionic compounds are calculated via our molecular hardness equation. The results obtained using the present method and comparisons made by considering experimental data and the results from other theoretical methods in the literature showed that the new method allows easy evaluation of lattice energies of inorganic ionic crystals without the need for ab initio calculations and complex calculations.

  9. Chemical Extraction of Carbon Dioxide From Air: A Strategy to Avoid Climate Change and Sustain Fossil Energy?

    Science.gov (United States)

    Dubey, M. K.; Ziock, H.; Rueff, G.; Colman, J.; Smith, W. S.

    2002-12-01

    Fossil energy use has benefited humankind but also threatens our environment. It has increased atmospheric carbon dioxide (CO2) levels from 280 ppm to 370 ppm, over the past century. This rise has been linked to with observed ocean acidification and global warming. Projections indicate that atmospheric CO2 could reach 540 to 970 ppm in 2100, with significant effects on our earth system. Given that fossil fuels are plentiful, cost-effective, and energy rich their use will be limited by our ability to mitigate their environmental impact. Carbon management provides potential solutions to this. Current approaches to manage carbon focus on capturing CO2 from large point sources such as power plants. They are limited because they fail to address emissions from transportation and the myriad of dispersed sources that amount to about half of all emissions. To solve this problem we have proposed and are developing direct CO2 extraction from air as a means to capture emissions from all sources [1-3]. It preserves our fuel distribution and transportation systems, and in principle could allow us to restore CO2 to pre-industrial levels. Our concept utilizes atmospheric circulation to capture CO2 directly from the dilute stream in air (370 ppm) by binding it to an adsorbent. Subsequent heating releases the bound CO2 as a pure stream suitable for permanent sequestration. For example, this cycle is favorable for Ca(OH)2 which reacts rapidly with CO2 to form CaCO3. The heat to recover CO2 from CaCO3 is 190 kJ/mole of C, less than half the heat of combustion of 500 kJ/ mole of C for coal. The scale of CO2 air-extraction plants to offset global emissions is large but could be manageable, and favorable relative to renewable sources. We report experiments on CO2 uptake by alkaline solutions as a function of pH, contact time, and mixing. Both active and passive mixing conditions are explored. Gram scale quantities of CO2 has been extracted from air by Ca(OH)2 and the product CaCO3

  10. Task Group report to the Assistant Secretary for Environment, Safety and Health on oversight of chemical safety at the Department of Energy. Volume 2, Appendices

    Energy Technology Data Exchange (ETDEWEB)

    1992-11-01

    This report presents the results of a preliminary review of chemical safety within the Department of Energy (DOE). The review was conducted by Chemical Safety Oversight Review (CSOR) Teams composed of Office of Environment, Safety and Health (EH) staff members and contractors. The primary objective of the CSOR was to assess, the safety status of DOE chemical operations and identify any significant deficiencies associated with such operations. Significant was defined as any situation posing unacceptable risk, that is, imminent danger or threat to workers, co-located workers, the general public, or the environment, that requires prompt action by EH or the line organizations. A secondary objective of the CSOR was to gather and analyze technical and programmatic information related to chemical safety to be used in conjunction with the longer-range EH Workplace Chemical Accident Risk Review (WCARR) Program. The WCARR Program is part of the ongoing EH oversight of nonnuclear safety at all DOE facilities. `` The program objective is to analyze DOE and industry chemical safety programs and performance and determine the need for additional or improved safety guidance for DOE. During the period June 6, 1992, through July 31, 1992, EH conducted CSORs at five DOE sites. The sites visited were Los Alamos National Laboratory (LANL), Savannah River Site (SRS), the Y-12 Plant (Y-12), Oak Ridge National Laboratory (ORNL), and Lawrence Livermore National Laboratory (LLNL).

  11. Interstitial Boron-Doped TiO2 Thin Films: The Significant Effect of Boron on TiO2 Coatings Grown by Atmospheric Pressure Chemical Vapor Deposition.

    Science.gov (United States)

    Quesada-González, Miguel; Boscher, Nicolas D; Carmalt, Claire J; Parkin, Ivan P

    2016-09-28

    The work presented here describes the preparation of transparent interstitial boron-doped TiO2 thin-films by atmospheric pressure chemical vapor deposition (APCVD). The interstitial boron-doping, on TiO2, proved by X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD), is shown to enhance the crystallinity and significantly improve the photocatalytic activity of the TiO2 films. The synthesis, highly suitable for a reel-to-reel process, has been carried out in one step.

  12. The chemical digestion of Ti6Al7Nb scaffolds produced by Selective Laser Melting reduces significantly ability of Pseudomonas aeruginosa to form biofilm.

    Science.gov (United States)

    Junka, Adam F; Szymczyk, Patrycja; Secewicz, Anna; Pawlak, Andrzej; Smutnicka, Danuta; Ziółkowski, Grzegorz; Bartoszewicz, Marzenna; Chlebus, Edward

    2016-01-01

    In our previous work we reported the impact of hydrofluoric and nitric acid used for chemical polishing of Ti-6Al-7Nb scaffolds on decrease of the number of Staphylococcus aureus biofilm forming cells. Herein, we tested impact of the aforementioned substances on biofilm of Gram-negative microorganism, Pseudomonas aeruginosa, dangerous pathogen responsible for plethora of implant-related infections. The Ti-6Al-7Nb scaffolds were manufactured using Selective Laser Melting method. Scaffolds were subjected to chemical polishing using a mixture of nitric acid and fluoride or left intact (control group). Pseudomonal biofilm was allowed to form on scaffolds for 24 hours and was removed by mechanical vortex shaking. The number of pseudomonal cells was estimated by means of quantitative culture and Scanning Electron Microscopy. The presence of nitric acid and fluoride on scaffold surfaces was assessed by means of IR and rentgen spetorscopy. Quantitative data were analysed using the Mann-Whitney test (P ≤ 0.05). Our results indicate that application of chemical polishing correlates with significant drop of biofilm-forming pseudomonal cells on the manufactured Ti-6Al-7Nb scaffolds ( p = 0.0133, Mann-Whitney test) compared to the number of biofilm-forming cells on non-polished scaffolds. As X-ray photoelectron spectroscopy revealed the presence of fluoride and nitrogen on the surface of scaffold, we speculate that drop of biofilm forming cells may be caused by biofilm-supressing activity of these two elements.

  13. A new type of power energy for accelerating chemical reactions: the nature of a microwave-driving force for accelerating chemical reactions.

    Science.gov (United States)

    Zhou, Jicheng; Xu, Wentao; You, Zhimin; Wang, Zhe; Luo, Yushang; Gao, Lingfei; Yin, Cheng; Peng, Renjie; Lan, Lixin

    2016-04-27

    The use of microwave (MW) irradiation to increase the rate of chemical reactions has attracted much attention recently in nearly all fields of chemistry due to substantial enhancements in reaction rates. However, the intrinsic nature of the effects of MW irradiation on chemical reactions remains unclear. Herein, the highly effective conversion of NO and decomposition of H2S via MW catalysis were investigated. The temperature was decreased by several hundred degrees centigrade. Moreover, the apparent activation energy (Ea') decreased substantially under MW irradiation. Importantly, for the first time, a model of the interactions between microwave electromagnetic waves and molecules is proposed to elucidate the intrinsic reason for the reduction in the Ea' under MW irradiation, and a formula for the quantitative estimation of the decrease in the Ea' was determined. MW irradiation energy was partially transformed to reduce the Ea', and MW irradiation is a new type of power energy for speeding up chemical reactions. The effect of MW irradiation on chemical reactions was determined. Our findings challenge both the classical view of MW irradiation as only a heating method and the controversial MW non-thermal effect and open a promising avenue for the development of novel MW catalytic reaction technology.

  14. A new type of power energy for accelerating chemical reactions: the nature of a microwave-driving force for accelerating chemical reactions

    Science.gov (United States)

    Zhou, Jicheng; Xu, Wentao; You, Zhimin; Wang, Zhe; Luo, Yushang; Gao, Lingfei; Yin, Cheng; Peng, Renjie; Lan, Lixin

    2016-04-01

    The use of microwave (MW) irradiation to increase the rate of chemical reactions has attracted much attention recently in nearly all fields of chemistry due to substantial enhancements in reaction rates. However, the intrinsic nature of the effects of MW irradiation on chemical reactions remains unclear. Herein, the highly effective conversion of NO and decomposition of H2S via MW catalysis were investigated. The temperature was decreased by several hundred degrees centigrade. Moreover, the apparent activation energy (Ea’) decreased substantially under MW irradiation. Importantly, for the first time, a model of the interactions between microwave electromagnetic waves and molecules is proposed to elucidate the intrinsic reason for the reduction in the Ea’ under MW irradiation, and a formula for the quantitative estimation of the decrease in the Ea’ was determined. MW irradiation energy was partially transformed to reduce the Ea’, and MW irradiation is a new type of power energy for speeding up chemical reactions. The effect of MW irradiation on chemical reactions was determined. Our findings challenge both the classical view of MW irradiation as only a heating method and the controversial MW non-thermal effect and open a promising avenue for the development of novel MW catalytic reaction technology.

  15. A biological/chemical process for reduced waste and energy consumption: caprolactam production. Final report

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-05-01

    A biological/chemical process for converting cyclohexane into caprolactam was investigated: microorganisms in a bioreactor would be used to convert cyclohexane into caprolactone followed by chemical synthesis of caprolactam using ammonia. Four microorganisms were isolated from natural soil and water, that can utilize cyclohexane as a sole source of C and energy for growth. They were shown to have the correct metabolic intermediates and enzymes to convert cyclohexane into cyclohexanol, cyclohexanone, and caprolactone. Genetic techniques to create and select for caprolactone hydrolase negative-mutants were developed; those are used to convert cyclohexane into caprolactone but, because of the block, are unable to metabolize the caprolactone further. Because of a new nylon carpet reycle process and the long time frame for a totally new bioprocess, a limited study was done to evaluate whether a simplified bioprocess to convert cyclohexanol into cyclohexanone or caprolactone was feasible; growth rates and key enzyme levels were measured in a collection of microorganisms that metabolize cyclohexanol to determine if the bioactivity is high enough to support an economical cyclohexanol bioprocess. Although these microorganisms had sufficient bioactivity, they could tolerate only low levels (<1%) of cyclohexanol and thus are not suitable for developing a cost effective bioprocess because of the high cost of dilute product recovery.

  16. Energy Transfer from Phycobilisomes to Photosystems of Nostoc flagelliforme Born. et Flah. During the Rewetting Course and Its Physiological Significance

    Institute of Scientific and Technical Information of China (English)

    Hui HUANG; Ke-Zhi BAI; Ze-Pu ZHONG; Liang-Bi LI; Ting-Yun KUANG

    2005-01-01

    During the non-frost season, the condensation of dew makes Nostocflagelliforme Born. et Flah., a highly drought-tolerant terrestrial cyanobacterium, frequently undergo rehydration-dehydration.Rehydration begins in the dark at night. After rewetting in the dark, photochemical activity and the structure of photosystem (PS) Ⅱ were not recovered at all; the structure of PSⅠ, energy transfer in phycobilisomes, and energy transfer from phycobilisomes to PSⅠ were recovered within 5 min, as in the light. The recovery of energy transfer from phycobilisomes to PSⅡ was light dependent and energy transfer from phycobilisomes to PSⅡ was only partially recovered in the dark. These results suggest that the two-trigger control (water and light) of photosynthetic recovery may make N. flagelliforme avoid unnecessary energy consumption and, at the same time, the partial recovery of energy transfer from phycobilisomes to PSⅡ in the dark could help N. flagelliforme accumulate more photosynthetic products during the transient period of rehydrationdehydration.

  17. Significant sink of ocean eddy energy near western boundaries and its potential influence on the large scale ocean circulation

    Science.gov (United States)

    Zhai, X.; Johnson, H. L.; Marshall, D. P.; Saenko, O. A.

    2012-04-01

    Ocean eddies generated through instability of the mean flow play a vital role in balancing the energy budget of the global ocean. In equilibrium, the sources and sinks of eddy energy have to be balanced. However, where and how eddy energy is removed remains a large source of uncertainty. Ocean eddies are observed to propagate westward at speeds similar to the phase speeds of classical Rossby waves, but what happens to the eddies when they encounter the western boundary is unclear. Using a simple reduced-gravity model and satellite altimetry data, we show that the western boundary acts as a ``graveyard'' for the westward-propagating ocean eddies. We estimate a convergence of eddy energy near the western boundary of approximately 0.1~0.3 terawatts, poleward of 10 degree of latitude. This energy is most likely scattered into high-wavenumber vertical modes, resulting in energy dissipation and diapycnal mixing. A set of sensitivity experiments are conducted using an ocean general circulation model to investigate the effect of this eddy energy sink on ocean stratification and large-scale circulation, through the impact of energy dissipation on diapycnal mixing. It is found that with the addition of the eddy energy sink, the deep ocean thermal structure becomes closer to that observed, and the overturning circulation and stratification in the abyss become stronger. The Drake Passage transport also increases and becomes closer to its observational estimates.

  18. Significantly improved luminescence properties of nitrogen-polar (0001̅) InGaN multiple quantum wells grown by pulsed metalorganic chemical vapor deposition.

    Science.gov (United States)

    Song, Jie; Chang, Shih-Pang; Zhang, Cheng; Hsu, Ta-Cheng; Han, Jung

    2015-01-14

    We have demonstrated nitrogen-polar (0001̅) (N-polar) InGaN multiple quantum wells (MQWs) with significantly improved luminescence properties prepared by pulsed metalorganic chemical vapor deposition. During the growth of InGaN quantum wells, Ga and N sources are alternately injected into the reactor to alter the surface stoichiometry. The influence of flow duration in pulsed growth mode on the luminescence properties has been studied. We find that use of pulsed-mode creates a high density of hexagonal mounds with an increased InGaN growth rate and enhanced In composition around screw-type dislocations, resulting in remarkably improved luminescence properties. The mechanism of enhanced luminescence caused by the hexagonal mounds is discussed. Luminescence properties of N-polar InGaN MQWs grown with short pulse durations have been significantly improved in comparison with a sample grown by a conventional continuous growth method.

  19. Quantum chemical insights in energy dissipation and carotenoid radical cation formation in light harvesting complexes.

    Science.gov (United States)

    Wormit, Michael; Dreuw, Andreas

    2007-06-21

    Light harvesting complexes (LHCs) have been identified in all photosynthetic organisms. To understand their function in light harvesting and energy dissipation, detailed knowledge about possible excitation energy transfer (EET) and electron transfer (ET) processes in these pigment proteins is of prime importance. This again requires the study of electronically excited states of the involved pigment molecules, in LHCs of chlorophylls and carotenoids. This paper represents a critical review of recent quantum chemical calculations on EET and ET processes between pigment pairs relevant for the major LHCs of green plants (LHC-II) and of purple bacteria (LH2). The theoretical methodology for a meaningful investigation of such processes is described in detail, and benefits and limitations of standard methods are discussed. The current status of excited state calculations on chlorophylls and carotenoids is outlined. It is focused on the possibility of EET and ET in the context of chlorophyll fluorescence quenching in LHC-II and carotenoid radical cation formation in LH2. In the context of non-photochemical quenching of green plants, it is shown that replacement of the carotenoid violaxanthin by zeaxanthin in its binding pocket of LHC-II can not result in efficient quenching. In LH2, our computational results give strong evidence that the S(1) states of the carotenoids are involved in carotenoid cation formation. By comparison of theoretical findings with recent experimental data, a general mechanism for carotenoid radical cation formation is suggested.

  20. Effect of biomass feedstock chemical and physical properties on energy conversion processes: Volume 2, Appendices

    Energy Technology Data Exchange (ETDEWEB)

    Butner, R.S.; Elliott, D.C.; Sealock, L.J., Jr.; Pyne, J.W.

    1988-12-01

    This report presents an exploration of the relationships between biomass feedstocks and the conversion processes that utilize them. Specifically, it discusses the effect of the physical and chemical structure of biomass on conversion yields, rates, and efficiencies in a wide variety of available or experimental conversion processes. A greater understanding of the complex relationships between these conversion systems and the production of biomass for energy uses is required to help optimize the complex network of biomass production, collection, transportation, and conversion to useful energy products. The review of the literature confirmed the scarcity of research aimed specifically at identifying the effect of feedstock properties on conversion. In most cases, any mention of feedstock-related effects was limited to a few brief remarks (usually in qualitative terms) in the conclusions, or as a topic for further research. Attempts to determine the importance of feedstock parameters from published data were further hampered by the lack of consistent feedstock characterization and the difficulty of comparing results between different experimental systems. Further research will be required to establish quantitative relationships between feedstocks and performance criteria in conversion. 127 refs., 4 figs., 7 tabs.

  1. Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids

    Institute of Scientific and Technical Information of China (English)

    Zeng Hui; Zhao Jun; Xiao Xun

    2013-01-01

    Quantum chemical calculations are performed to investigate the equilibrium C-COOH bond distances and the bond dissociation energies (BDEs) for 15 acids.These compounds are studied by utilizing the hybrid density functional theory (DFT) (B3LYP,B3PW91,B3P86,PBE1PBE) and the complete basis set (CBS-Q) method in conjunction with the 6-31 lG** basis as DFT methods have been found to have low basis sets sensitivity for small and medium molecules in our previous work.Comparisons between the computational results and the experimental values reveal that CBS-Q method,which can produce reasonable BDEs for some systems in our previous work,seems unable to predict accurate BDEs here.However,the B3P86 calculated results accord very well with the experimental values,within an average absolute error of 2.3 kcal/mol.Thus,B3P86 method is suitable for computing the reliable BDEs of C-COOH bond for carboxylic acid compounds.In addition,the energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of studied compounds are estimated,based on which the relative thermal stabilities of the studied acids are also discussed.

  2. Nanoscale metals and semiconductors for the storage of solar energy in chemical bonds

    Science.gov (United States)

    Manthiram, Karthish

    The transduction of electrical energy into chemical bonds represents one potential strategy for storing energy derived from intermittent sources such as solar and wind. Driving the electrochemical reduction of carbon dioxide using light requires (1) developing light absorbers which convert photons into electron-hole pairs and (2) catalysts which utilize these electrons and holes to reduce carbon dioxide and oxidize water, respectively. For both the light absorbers and catalysts, the use of nanoscale particles is advantageous, as charge transport length scales are minimized in the case of nanoscale light absorbers and catalytic surface-area-to-volume ratio is maximized for nanoscale catalysts. In many cases, although semiconductors and metals in the form of thin films and foils are increasingly well-characterized as photoabsorbers and electrocatalysts for carbon dioxide reduction, respectively, the properties of their nanoscale counterparts remain poorly understood. This dissertation explores the nature of the light absorption mode of non-stoichiometric semiconductors which are utilized as light absorbers and the development of catalysts with enhanced stability, activity, and selectivity for carbon dioxide reduction. Chapter 1 provides an overview of the state of development of methods of transducing the energy of photons into chemical bonds. Chapters 2 and 3 investigate the development of stable, active, and selective catalysts for the electrochemical reduction of carbon dioxide. Chapter 2 examines how copper nanoparticles have enhanced activities and selectivities for methanation compared to copper foils. Chapter 3 focuses on the development of strategies to stabilize high-surface-area catalysts to prevent surface area loss during electrochemical carbon dioxide reduction. Chapters 4 and 5 entail a fundamental understanding of the light absorption mode of nanoscale photoabsorbers used in both photoelectrochemical cells and in photovoltaics. Chapter 4 focuses on the

  3. Flood pulse influence and anthropic impact on the chemical composition and energy content of Oryza glumaepatula in an Amazonian lake.

    Science.gov (United States)

    Enrich-Prast, A; Esteves, F A

    2005-08-01

    The aim of this research was to study the flood pulse influence and the anthropic impact caused by bauxite tailings on the chemical composition of O. glumaepatula in Batata lake (PA, Brazil). Sampling was carried out in stands of O. glumaepatula in the low-water, filling, high-water, and drawdown periods in impacted and natural areas of Batata lake. During the low-water and drawdown periods the stands of O. glumaepatula were exposed, and in the filling and high-water periods the water depth was respectively 1.4 and 3.8 m. The collected material was dried at 70 degrees C, ground, and concentrations of total phosphorus, total nitrogen, organic carbon, and energy content were determined. The results indicate that the biomass increase, caused by the rise in water level, has a dilution effect on nitrogen and phosphorus concentrations in O. glumaepatula. The energy contents did not present significant differences in any of the studied periods. The results suggest that from the low water to filling period, nitrogen becomes more limiting to O. glumaepatula in the impacted area, whereas phosphorus becomes more limiting in the natural area. The population of O. glumaepatula contributes to the recovery of the impacted area of Batata lake as the detritus from this species accumulates over the sediment. This accumulation impedes future re-suspension of the bauxite tailings and increases the organic matter and nutrient concentrations in the impacted sediment.

  4. Measurement of the chemical composition of the ultra-high-energy cosmic rays with the Pierre Auger Observatory

    CERN Document Server

    Plum, Matthias

    2013-01-01

    The Pierre Auger Observatory infers the chemical composition of ultra-high-energy cosmic rays through two independent detection techniques. The Fluorescence Detector (FD) measures the longitudinal profile of high energy air showers and can determine the depth of the shower maximum $X_{max}$, which is sensitive to the chemical composition of the primary cosmic rays. Additionally, measurements by the Surface Detector (SD) provide independent experimental observables based on the muonic shower component to analyze the chemical composition. We present the results for the $X_{max}$ distributions and the mass composition results measured by the FD and the SD for the energies $E \\geq 10^{18}$\\,eV. The data will be compared with the expectations for proton and iron primaries according to different hadronic interaction models.

  5. Future US energy demands based upon traditional consumption patterns lead to requirements which significantly exceed domestic supply

    Science.gov (United States)

    1975-01-01

    Energy consumption in the United States has risen in response to both increasing population and to increasing levels of affluence. Depletion of domestic energy reserves requires consumption modulation, production of fossil fuels, more efficient conversion techniques, and large scale transitions to non-fossile fuel energy sources. Widening disparity between the wealthy and poor nations of the world contributes to trends that increase the likelihood of group action by the lesser developed countries to achieve political and economic goals. The formation of anticartel cartels is envisioned.

  6. Chemically deposited thin films of sulfides and selenides of antimony and bismuth as solar energy materials

    Science.gov (United States)

    Nair, M. T. S.; Nair, Padmanabhan K.; Garcia, Victor M.; Pena, Y.; Arenas, O. L.; Garcia, J. C.; Gomez-Daza, O.

    1997-10-01

    Chemical bath deposition techniques for bismuth sulfide, bismuth selenide, antimony sulfide, and antimony selenide thin films of about 0.20 - 0.25 micrometer thickness are reported. All these materials may be considered as solar absorber films: strong optical absorption edges, with absorption coefficient, (alpha) , greater than 104 cm-1, are located at 1.31 eV for Bi2Se3, 1.33 eV for Bi2S3, 1.8 eV for Sb2S3, and 1.35 eV for Sb2Se3. As deposited, all the films are nearly amorphous. However, well defined crystalline peaks matching bismuthinite (JCPDS 17- 0320), paraguanajuatite (JCPDS 33-0214), and stibnite (JCPDS 6-0474) and antimony selenide (JCPDS 15-0861) for Bi2S3, Bi2Se3, Sb2S3 and Sb2Se3 respectively, are observed when the films are annealed in nitrogen at 300 degrees Celsius. This is accompanied by a substantial modification of the electrical conductivity in the films: from 10-7 (Omega) -1 cm-1 (in as prepared films) to 10 (Omega) -1 cm-1 in the case of bismuth sulfide and selenide films, and enhancement of photosensitivity in the case of antimony sulfide films. The chemical deposition of a CuS/CuxSe film on these Vx- VIy films and subsequent annealing at 300 degrees Celsius for 1 h at 1 torr of nitrogen leads to the formation of p-type films (conductivity of 1 - 100 (Omega) -1 cm-1) of multinary composition. Among these, the formation of Cu3BiS3 (JCPDS 9-0488) and Cu3SbS4 (JCPDS 35- 0581), CuSbS2 (JCPDS 35-0413) have been clearly detected. Solar energy applications of these films are suggested.

  7. Chemical and mechanical instabilities in high energy heavy-ion collisions

    Science.gov (United States)

    Gervino, G.; Lavagno, A.; Pigato, D.

    2015-07-01

    We investigate the possible thermodynamic instability in a warm and dense nuclear medium where a phase transition from nucleonic matter to resonance-dominated Δ-matter can take place. Such a phase transition is characterized by both mechanical instability (fluctuations on the baryon density) and by chemical-diffusive instability (fluctuations on the isospin concentration) in asymmetric nuclear matter. Similarly to the liquid-gas phase transition, the nucleonic and the Δ-matter phase have a different isospin density in the mixed phase. In the liquid-gas phase transition, the process of producing a larger neutron excess in the gas phase is referred to as isospin fractionation. A similar effects can occur in the nucleon-Δ matter phase transition due essentially to a Δ- excess in the Δ-matter phase in asymmetric nuclear matter. In this context, we study the hadronic equation of state by means of an effective quantum relativistic mean field model with the inclusion of the full octet of baryons, the Δ-isobar degrees of freedom, and the lightest pseudoscalar and vector mesons. Finally, we will investigate the presence of thermodynamic instabilities in a hot and dense nuclear medium where phases with different values of antibaryon-baryon ratios and strangeness content may coexist. Such a physical regime could be in principle investigated in the future high-energy compressed nuclear matter experiments where will make it possible to create compressed baryonic matter with a high net baryon density.

  8. Fragmentation energy index for universalization of fragmentation energy in ion trap mass spectrometers for the analysis of chemical weapon convention related chemicals by atmospheric pressure ionization-tandem mass spectrometry analysis.

    Science.gov (United States)

    Palit, Meehir; Mallard, Gary

    2009-04-01

    The use of mass spectra generated at 70 eV in electron ionization (EI) as a universal standard for EI has helped in the generation of searchable library databases and had a profound influence on the analytical applications of gas chromatography/mass spectrometry (GC/MS), similarly for liquid chromatography tandem mass spectrometry (LC-MS/MS), suggesting a novel method to normalize the collisional energy for the universalization of fragmentation energy for the analysis of Chemical Weapon Convention (CWC)-related chemicals by atmospheric pressure ionization-tandem mass spectrometry (API-MS(n)) using three-dimensional (3D) ion trap instruments. For normalizing fragmentation energy a "fragmentation energy index" (FEI) is proposed which is an arbitrary scale based on the fact of specific MS/MS fragmentation obtained at different collisional energies for the reference chemicals which are not CWC scheduled compounds. FEI 6 for the generation of an MS(n) library-searchable mass spectral database is recommended.

  9. Significance of international hydropower storages for the German energy turnaround; Bedeutung der internationalen Wasserkraftspeicherung fuer die deutsche Energiewende

    Energy Technology Data Exchange (ETDEWEB)

    Hobohm, Jens; Ess, Florian [Prognos AG, Berlin (Germany)

    2013-01-15

    Prediction is very difficult, especially if it's about the future. This witticism, which has been alternatively ascribed to Mark Twain, Karl Valentin, Niels Bohr and Winston Churchill, could hardly be truer than when applied to the wind and sun, especially in the case of long-term forecasts. Wind power and photovoltaic plant capacities are what needs to grow most if renewable energies really are to cover 80% of Germany's energy supply by the year 2050. Other renewable energy resources do not have the potential to contribute substantially to achieving the goals proclaimed by the German federal government. Some 64% of electricity production and 70% of installed power capacity will be coming from the wind and sun in the year 2050, according to recent calculations. A study prepared by Prognos AG on behalf of the German National Committee of the World Energy Council has investigated the question as to what extent international hydropower storages are capable of taking up surplus electricity and holding it available as a power reserve.

  10. Bio-based targeted chemical engineering education : Role and impact of bio-based energy and resourcedevelopment projects

    NARCIS (Netherlands)

    Márquez Luzardoa, N.M.; Venselaar, Jan

    2012-01-01

    Avans University of Applied Sciences is redrafting its courses and curricula in view of sustainability. For chemical engineering in particular that implies a focus on 'green' and bio-based processes, products and energy. Avans is situated in the Southwest region of the Netherlands and specifically i

  11. Chemical Reaction CO+OH(•) → CO2+H(•) Autocatalyzed by Carbon Dioxide: Quantum Chemical Study of the Potential Energy Surfaces.

    Science.gov (United States)

    Masunov, Artëm E; Wait, Elizabeth; Vasu, Subith S

    2016-08-04

    The supercritical carbon dioxide medium, used to increase efficiency in oxy combustion fossil energy technology, may drastically alter both rates and mechanisms of chemical reactions. Here we investigate potential energy surface of the second most important combustion reaction with quantum chemistry methods. Two types of effects are reported: formation of the covalent intermediates and formation of van der Waals complexes by spectator CO2 molecule. While spectator molecule alter the activation barrier only slightly, the covalent bonding opens a new reaction pathway. The mechanism includes sequential covalent binding of CO2 to OH radical and CO molecule, hydrogen transfer from oxygen to carbon atoms, and CH bond dissociation. This reduces the activation barrier by 11 kcal/mol at the rate-determining step and is expected to accelerate the reaction rate. The finding of predicted catalytic effect is expected to play an important role not only in combustion but also in a broad array of chemical processes taking place in supercritical CO2 medium. It may open a new venue for controlling reaction rates for chemical manufacturing.

  12. Optimizing the Binding Energy of Hydrogen on Nanostructured Carbon Materials through Structure Control and Chemical Doping

    Energy Technology Data Exchange (ETDEWEB)

    Jie Liu

    2011-02-01

    The DOE Hydrogen Sorption Center of Excellence (HSCoE) was formed in 2005 to develop materials for hydrogen storage systems to be used in light-duty vehicles. The HSCoE and two related centers of excellence were created as follow-on activities to the DOE Office of Energy Efficiency and Renewable Energy’s (EERE’s) Hydrogen Storage Grand Challenge Solicitation issued in FY 2003. The Hydrogen Sorption Center of Excellence (HSCoE) focuses on developing high-capacity sorbents with the goal to operate at temperatures and pressures approaching ambient and be efficiently and quickly charged in the tank with minimal energy requirements and penalties to the hydrogen fuel infrastructure. The work was directed at overcoming barriers to achieving DOE system goals and identifying pathways to meet the hydrogen storage system targets. To ensure that the development activities were performed as efficiently as possible, the HSCoE formed complementary, focused development clusters based on the following four sorption-based hydrogen storage mechanisms: 1. Physisorption on high specific surface area and nominally single element materials 2. Enhanced H2 binding in Substituted/heterogeneous materials 3. Strong and/or multiple H2 binding from coordinated but electronically unsatruated metal centers 4. Weak Chemisorption/Spillover. As a member of the team, our group at Duke studied the synthesis of various carbon-based materials, including carbon nanotubes and microporous carbon materials with controlled porosity. We worked closely with other team members to study the effect of pore size on the binding energy of hydrogen to the carbon –based materials. Our initial project focus was on the synthesis and purification of small diameter, single-walled carbon nanotubes (SWNTs) with well-controlled diameters for the study of their hydrogen storage properties as a function of diameters. We developed a chemical vapor deposition method that synthesized gram quantities of carbon nanotubes with

  13. Wind energy's significance to the price of power in Denmark; Vindkraftens betydning for elprisen i Danmark

    Energy Technology Data Exchange (ETDEWEB)

    Oestergaard, P.A. [Aalborg Univ. (Denmark); Morthorst, P.E. [Forskningscenter Risoe (Denmark); Moesgaard, R. [Vindmoelleindustrien (Denmark); Enevoldsen, S.W. [IBT-Wind (Denmark)

    2006-12-15

    One of the best indicators of whether it will be windier tomorrow than it is today is to take a look at the system price. If tomorrow's price is lower, it will most likely be windier tomorrow. The fact is that wind energy presses the system price down. The lower market prices benefit consumers. The question is what this saving amounts to. This report asks the question 'What would the power price be if the wind didn't blow?' In general the authors have used historic data. Power consumption has been categorized, and the power price during periods with no wind has been compared to the power price under the influence of wind energy. (BA)

  14. Technical Note: Performance of Chemical Ionization Reaction Time-of-Flight Mass Spectrometry (CIR-TOF-MS for the measurement of atmospherically significant oxygenated volatile organic compounds

    Directory of Open Access Journals (Sweden)

    K. P. Wyche

    2007-01-01

    Full Text Available The performance of a new chemical ionization reaction time-of-flight mass spectrometer (CIR-TOF-MS utilising the environment chamber SAPHIR (Simulation of Atmospheric Photochemistry In a large Reaction Chamber- Forschungzentrum Jülich, Germany is described. The work took place as part of the ACCENT (Atmospheric Composition and Change the European NeTwork for excellence supported oxygenated volatile organic compound (OVOC measurement intercomparison during January 2005. The experiment entailed the measurement of 14 different atmospherically significant OVOCs at various mixing ratios in the approximate range 10.0–0.6 ppbV. The CIR-TOF-MS operated throughout the exercise with the hydronium ion (H3O+ as the primary chemical ionization (CI reagent in order to facilitate proton transfer to the analyte OVOCs. The results presented show that the CIR time-of-flight mass spectrometer is capable of detecting a wide range of atmospheric OVOCs at mixing ratios of around 10 ppbV in "real-time" (i.e. detection on the one-minute time scale, with sub-ppbV measurement also achieved following an increase in averaging time to tens of minutes. It is shown that in general OVOC measurement is made with high accuracy and precision, with integration time, mixing ratio and compound dependent values as good as 4–13% and 3–15% respectively. It is demonstrated that CIR-TOF-MS has rapid multi-channel response at the required sensitivity, accuracy and precision for atmospheric OVOC measurement.

  15. Atomic-resolution chemical mapping of ordered precipitates in Al alloys using energy-dispersive X-ray spectroscopy.

    Science.gov (United States)

    Wenner, Sigurd; Jones, Lewys; Marioara, Calin D; Holmestad, Randi

    2017-05-01

    Scanning transmission electron microscopy (STEM) coupled with energy-dispersive X-ray spectroscopy (EDS) is a common technique for chemical mapping in thin samples. Obtaining high-resolution elemental maps in the STEM is jointly dependent on stepping the sharply focused electron probe in a precise raster, on collecting a significant number of characteristic X-rays over time, and on avoiding damage to the sample. In this work, 80kV aberration-corrected STEM-EDS mapping was performed on ordered precipitates in aluminium alloys. Probe and sample instability problems are handled by acquiring series of annular dark-field (ADF) images and simultaneous EDS volumes, which are aligned and non-rigidly registered after acquisition. The summed EDS volumes yield elemental maps of Al, Mg, Si, and Cu, with sufficient resolution and signal-to-noise ratio to determine the elemental species of each atomic column in a periodic structure, and in some cases the species of single atomic columns. Within the uncertainty of the technique, S and β" phases were found to have pure elemental atomic columns with compositions Al2CuMg and Al2Mg5Si4, respectively. The Q' phase showed some variation in chemistry across a single precipitate, although the majority of unit cells had a composition Al6Mg6Si7.2Cu2.

  16. Benefits analysis for the production of fuels and chemicals using solar thermal energy. Final report

    Energy Technology Data Exchange (ETDEWEB)

    None

    1982-05-01

    Numerous possibilities exist for using high temperature solar thermal energy in the production of various chemicals and fuels (Sun Fuels). Research and development activities have focused on the use of feedstocks such as coal and biomass to provide synthesis gas, hydrogen, and a variety of other end-products. A Decision Analysis technique geared to the analysis of Sun Fuels options was developed. Conventional scoring methods were combined with multi-attribute utility analysis in a new approach called the Multi-Attribute Preference Scoring (MAPS) system. MAPS calls for the designation of major categories of attributes which describe critical elements of concern for the processes being examined. The six major categories include: Process Demonstration; Full-Scale Process, Feedstock; End-Product Market; National/Social Considerations; and Economics. MAPS calls for each attribute to be weighted on a simple scale for all of the candidate processes. Next, a weight is assigned to each attribute, thus creating a multiplier to be used with each individual value to derive a comparative weighting. Last, each of the categories of attributes themselves are weighted, thus creating another multiplier, for use in developing an overall score. With sufficient information and industry input, each process can be ultimately compared using a single figure of merit. After careful examination of available information, it was decided that only six of the 20 candidate processes were adequately described to allow a complete MAPS analysis which would allow direct comparisons for illustrative purposes. These six processes include three synthesis gas processes, two hydrogen and one ammonia. The remaining fourteen processes were subjected to only a partial MAPS assessment.

  17. A quantum chemical study from a molecular perspective: ionization and electron attachment energies for species often used to fabricate single-molecule junctions

    CERN Document Server

    Baldea, Ioan

    2015-01-01

    The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \\emph{e.g.}, the magnitude of the currents ($I$) or the biases ($V$) where an $I-V$-curve exhibits a significant non-Ohmic behavior. Benchmark calculations for the lowest electron attachment and ionization energies of several typical molecules utilized to fabricate single-molecule junctions characterized by n-type conduction (4,4'-bipyridine, 1,4-dicyanobenzene, and 4,4'-dicyano-1,1'-biphenyl) and p-type conduction (benzenedithiol, biphenyldithiol, hexanemonothiol, and hexanedithiol] based on the EOM-CCSD (equation-of-motion coupled-cluster singles and doubles) state-of-the-art method of quantum chemistry are presented. They indicate significant differences from the results obtained within current approaches to molecular transport. The present study emphasizes that, in addition to a reliable quantum chemical method, basis sets m...

  18. Power-to-Syngas - an enabling technology for the transition of the energy system? Production of tailored synfuels and chemicals using renewably generated electricity.

    Science.gov (United States)

    Foit, Severin; Eichel, Rüdiger-A; Vinke, Izaak C; de Haart, Lambertus G J

    2016-10-07

    Power-to-X concepts promise a significant reduction of greenhouse gas emissions and simultaneously guaranteeing a safe energy supply even at high share of renewable power generation, thus becoming a cornerstone of a sustainable energy system. Power-to-Syngas, i.e. the electrochemical conversion of steam and carbon dioxide with the use of renewably generated electricity to syngas for the production of synfuels and high-value chemicals, offers an efficient technology to couple different energy-intense sectors, such as 'traffic and transportation' and 'chemical industry'. Consequently, co-electrolysis can be regarded as a key-enabling step for a transition of the energy system that offers additionally features of CO2-valorization and closed carbon cycles. In this Minireview, we outline and discuss advantages and current technical limitations of low- and high-temperature co-electrolysis. Advances in both, a fundamental understanding of the basic reaction schemes and in stable high-performance materials are essential to further promote co-electrolysis.

  19. Chemical gas sensors and the characterization, monitoring and sensor technology needs of the US Department of Energy

    Energy Technology Data Exchange (ETDEWEB)

    Bastiaans, G.J.; Haas, W.J. Jr.; Junk, G.A.

    1993-10-01

    The Office of Technology Development within the Dept. of Energy (DOE) has the responsibility of providing new technologies to aid the environmental restoration and waste management (ER/WM) activities of the DOE. There is a perception that application and judicious development of chemical sensor technologies could result in large cost savings and reduced risk to the health and safety of ER/WM personnel. A number of potential gas sensor applications which exist within DOE ER/WM operations are described. The capabilities of several chemical sensor technologies and their potential to meet the needs of ER/WM applications in the present or near term future are discussed.

  20. The Energy Spectrum and the Chemical Composition of Primary Cosmic Rays with Energies from 1014 to 1016 eV

    Science.gov (United States)

    Ogio, S.; Kakimoto, F.; Kurashina, Y.; Burgoa, O.; Harada, D.; Tokuno, H.; Yoshii, H.; Morizawa, A.; Gotoh, E.; Nakatani, H.; Nishi, K.; Shimoda, S.; Tajima, N.; Yamada, Y.; Kaneko, T.; Murakami, K.; Toyoda, Y.; Matsubara, Y.; Mizumoto, Y.; Shirasaki, Y.; Tsunesada, Y.; Miranda, P.; Velarde, A.

    2004-09-01

    We have measured extensive air showers with primary energies above 6 TeV at Mount Chacaltaya in Bolivia. The data were collected by an air shower array called the Minimum Air Shower (MAS) array starting in 2000 March. We applied an equi-intensity analysis method to the extensive air showers extended over the region of their maximum development. We varied the mixture of protons and iron in our simulations and compared these to the data to determine the mixing ratio of protons as a function of the primary energy. Using this, we derived the primary energy spectrum from 1014 to 5×1016 eV. Consequently, we conclude that the power-law index of the spectrum changes gradually around 1015.5 eV and that the obtained proton ratio decreases with increasing energy. We directly measured the longitudinal development of air showers generated by primaries with energies around the knee. We found that the average mass number of primary cosmic rays shows a steady increase with energy above 1014.5 eV and that the dominant component around the knee is not protons.

  1. Woody biomass: Niche position as a source of sustainable renewable chemicals and energy and kinetics of hot-water extraction/hydrolysis.

    Science.gov (United States)

    Liu, Shijie

    2010-01-01

    The conversion of biomass to chemicals and energy is imperative to sustaining our way of life as known to us today. Fossil chemical and energy sources are traditionally regarded as wastes from a distant past. Petroleum, natural gas, and coal are not being regenerated in a sustainable manner. However, biomass sources such as algae, grasses, bushes and forests are continuously being replenished. Woody biomass represents the most abundant and available biomass source. Woody biomass is a reliably sustainable source of chemicals and energy that could be replenished at a rate consistent with our needs. The biorefinery is a concept describing the collection of processes used to convert biomass to chemicals and energy. Woody biomass presents more challenges than cereal grains for conversion to platform chemicals due to its stereochemical structures. Woody biomass can be thought of as comprised of at least four components: extractives, hemicellulose, lignin and cellulose. Each of these four components has a different degree of resistance to chemical, thermal and biological degradation. The biorefinery concept proposed at ESF (State University of New York - College of Environmental Science and Forestry) aims at incremental sequential deconstruction, fractionation/conversion of woody biomass to achieve efficient separation of major components. The emphasis of this work is on the kinetics of hot-water extraction, filling the gap in the fundamental understanding, linking engineering developments, and completing the first step in the biorefinery processes. This first step removes extractives and hemicellulose fractions from woody biomass. While extractives and hemicellulose are largely removed in the extraction liquor, cellulose and lignin largely remain in the residual woody structure. Xylo-oligomers and acetic acid in the extract are the major components having the greatest potential value for development. Extraction/hydrolysis involves at least 16 general reactions that could

  2. Energy production and storage inorganic chemical strategies for a warming world

    CERN Document Server

    Crabtree, Robert H

    2013-01-01

    Energy production and storage are central problems for our time. In principle, abundant energy is available from the sun to run the earth in a sustainable way. Solar energy can be directly harnessed by agricultural and photovoltaic means, but the sheer scale of the energy demand poses severe challenges, for example any major competition between biomass production and food production would simply transfer scarcity from energy to food. Indirect use of solar energy in the form of wind looks also promising, especially for those regions not blessed with abundant sunlight. Other modes such as tidal

  3. Study of Gamma Ray Exposure Buildup Factor for Some Ceramics with Photon Energy, Penetration Depth and Chemical Composition

    Directory of Open Access Journals (Sweden)

    Tejbir Singh

    2013-01-01

    Full Text Available Gamma ray exposure buildup factor for some ceramics such as boron nitride (BN, magnesium diboride (MgB2, silicon carbide (SiC, titanium carbide (TiC and ferrite (Fe3O4 has been computed using five parametric geometric progression (G.P. fitting method in the energy range of 0.015 to 15.0 MeV, up to the penetration of 40 mean free path (mfp. The variation of exposure buildup factors for all the selected ceramics with incident photon energy, penetration depth, and chemical composition has been studied.

  4. Conversion of bioprocess ethanol to industrial chemical products - Applications of process models for energy-economic assessments

    Science.gov (United States)

    Rohatgi, Naresh K.; Ingham, John D.

    1992-01-01

    An assessment approach for accurate evaluation of bioprocesses for large-scale production of industrial chemicals is presented. Detailed energy-economic assessments of a potential esterification process were performed, where ethanol vapor in the presence of water from a bioreactor is catalytically converted to ethyl acetate. Results show that such processes are likely to become more competitive as the cost of substrates decreases relative to petrolium costs. A commercial ASPEN process simulation provided a reasonably consistent comparison with energy economics calculated using JPL developed software. Detailed evaluations of the sensitivity of production cost to material costs and annual production rates are discussed.

  5. Huge Pressure from Energy Supply and Overheated Investment——analysis of China's Petrochemical and Chemical Industry

    Institute of Scientific and Technical Information of China (English)

    Feng Shiliang

    2007-01-01

    @@ The economic performance of China's petroleum and chemical industry is comprehensively decided by four major factors now: a. economy grows rapidly,boosting consumption demand; b. supply of energy and products consuming resources tends to be tighter; c. global crude oil price will continue to stay high,driving the production cost of its downstream products; d. the overly rapid increase of investment in fixed assets is difficult to control, so more and more products will face surplus production capacity.

  6. Varying protein source and quantity does not significantly improve weight loss, fat loss, or satiety in reduced energy diets among midlife adults

    Science.gov (United States)

    This pilot study tested whether varying protein source and quantity in a reduced energy diet would result in significant differences in weight, body composition, and renin angiotensin aldosterone system activity in midlife adults. Eighteen subjects enrolled in a 5 month weight reduction study, invol...

  7. Harvest and utilization of chemical energy in wastes by microbial fuel cells.

    Science.gov (United States)

    Sun, Min; Zhai, Lin-Feng; Li, Wen-Wei; Yu, Han-Qing

    2016-05-21

    Organic wastes are now increasingly viewed as a resource of energy that can be harvested by suitable biotechnologies. One promising technology is microbial fuel cells (MFC), which can generate electricity from the degradation of organic pollutants. While the environmental benefits of MFC in waste treatment have been recognized, their potential as an energy producer is not fully understood. Although progresses in material and engineering have greatly improved the power output from MFC, how to efficiently utilize the MFC's energy in real-world scenario remains a challenge. In this review, fundamental understandings on the energy-generating capacity of MFC from real waste treatment are provided and the challenges and opportunities are discussed. The limiting factors restricting the energy output and impairing the long-term reliability of MFC are also analyzed. Several energy storage and in situ utilization strategies for the management of MFC's energy are proposed, and future research needs for real-world application of this approach are explored.

  8. Lorentz invariance violation and chemical composition of ultra high energy cosmic rays

    Energy Technology Data Exchange (ETDEWEB)

    Saveliev, Andrey; Sigl, Guenter [Hamburg Univ. (Germany). II. Inst. fuer Theoretische Physik; Maccione, Luca [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Theory Group

    2010-12-15

    Motivated by experimental indications of a significant presence of heavy nuclei in the cosmic ray flux at ultra high energies (>or similar 10{sup 19} eV), we consider the effects of Planck scale suppressed Lorentz Invariance Violation (LIV) on the propagation of cosmic ray nuclei. In particular we focus on LIV effects on the photodisintegration of nuclei onto the background radiation fields. After a general discussion of the behavior of the relevant quantities, we apply our formalism to a simplified model where the LIV parameters of the various nuclei are assumed to kinematically result from a single LIV parameter for the constituent nucleons, {eta}, and we derive constraints on {eta}. Assuming a nucleus of a particular species to be actually present at 10{sup 20} eV the following constraints can be placed: -3 x 10{sup -2}

  9. A New Graphical Technique for Energy Efficient Design of Heat Recovery System in Chemical/Refining Industries

    Directory of Open Access Journals (Sweden)

    Dina Ahmed Kamel

    2016-12-01

    Full Text Available Chemical processes are energy intensive industries; the majority of energy consumed in industrial processes is mainly used for heating and cooling requirements. This results in increasing the interest in obtaining the optimum design of the heat exchanger networks to reduce the energy consumption and face the growing energy crises. Most of the published literature over the last fifty years promotes the process integration technology as a main part of the process system engineering science. Graphical Pinch Analysis method normally includes two key steps, firstly obtaining the energy targets which include the minimum energy required for the HEN design, then designing the heat exchanger network (HEN. This paper introduces a new graphical approach for the design of new heat exchanger networks (HENs based on pinch analysis rules. The HEN is represented on a simple graph, where the cold stream temperatures are plotted on the X-axis while the driving forces for each exchanger are plotted on the Y-axis. This graphical technique can describe the energy analysis problems in term of temperature driving force inside the heat exchanger, which is an important factor in the design process as the differences in these driving forces are involved in calculating the area of heat exchangers, and consequently affecting the cost.

  10. Micro-Cogeneration Incl. The Conversion of Chemical Energy of Biomass to Electric Energy and the Low Potential Heat

    Science.gov (United States)

    Huzvar, Jozef; Kapjor, Andrej

    2011-06-01

    This article deals with combined production of heat and electricity for small premises, such as households, where energy consumption is around few kilowatts. This proposal of micro co-generation unit uses as a heat source an automatic burner for combustion of wood pellets. Construction of an equipment for the heat transport can be designed using different basic ways of heat transfer. Electricity is produced by the two-stroke steam engine and the generator.

  11. Influence of chemical properties of biomass plant agricultural origin on outlays energy incurred during the production of pellets

    Directory of Open Access Journals (Sweden)

    Artur KRASZKIEWICZ

    2014-06-01

    Full Text Available In this study, was analysed made the measurements of the content of water, carbon, hydrogen, nitrogen, sulphur and chlorine in plant biomass of agricultural origin in the context of the impact of these features on the energy expenditures incurred in its pelleting. For the examined raw materials statistical analysis results showed negative linear trend between energy expenditures and: water content, total sulfur and chlorine. Positive linear trend between energy expenditures and: contents of carbon, hydrogen, and nitrogen. Wherein the coefficients of correlation expenditures energy and: carbon, hydrogen and chlorine are significant p<0.05.

  12. Symposium on the Physical Chemistry of Solar Energy Conversion, Indianapolis American Chemical Society Meetings, Fall 2013

    Energy Technology Data Exchange (ETDEWEB)

    Lian, Tianquan [PI, Emory Univ.

    2013-09-20

    The Symposium on the Physical Chemistry of Solar Energy Conversion at the Fall ACS Meeting in Indianapolis, IN (Sept. 8-12) featured the following sessions (approx. 6 speakers per session): (1) Quantum Dots and Nanorods for Solar Energy Conversion (2 half-day sessions); (2) Artificial Photosynthesis: Water Oxidation; (3) Artificial Photosynthesis: Solar Fuels (2 half-day sessions); (4) Organic Solar Cells; (5) Novel Concepts for Solar Energy Conversion (2 half-day sessions); (6) Emerging Techniques for Solar Energy Conversion; (7) Interfacial Electron Transfer

  13. Significances and Approaches of Forestry Energy Exploitation in China%中国森林能源利用的意义与途径

    Institute of Scientific and Technical Information of China (English)

    任丽娜; 高广磊; 王海燕; 丁国栋; 乌日娜; 樊文会; 刘玲; 杨晓娟

    2011-01-01

    发展可再生、清洁和环保的新能源是我国节能减排和可持续发展的重要任务。森林能源储量巨大,不仅是一种古老的传统能源,还是极具发展前景的可再生清洁能源,是21世纪新能源战略的重要选择之一。该文分析了开发利用森林能源在缓解全球能源危机,减缓全球气候变化进程,实现社会经济与自然环境的可持续发展等领域的重大意义;指出开发利用森林能源的主要途径有积极营造薪炭林、木质能源转化技术和开展森林健康经营等;最后提出中国森林能源开发面临和需要解决的重点问题。%Development of the renewable,clean and environmental energy, especially forest energy, is one of the strategic missions for energy-saving and emission-reduction,sustainable developmem. Forest energy with an enormous reserve is not only the principle energy resource in the rural regions of developing countries, but also the promising non-pollutant clear energy resource. This paper analyzed the significance of forest energy exploi tation on the mitigation of global energy crisis and global climate change process and realization of sustainable development put forward the strategic approaches of forest energy research and development including fuel for est construction, research and development of woody energy conversion technologies and forest health management. Finally,the key issues of forest energy exploitation were summarized for promoting the development of forest energy in China.

  14. Significant enhancement in energy density of polymer composites induced by dopamine-modified Ba0.6Sr0.4TiO3 nanofibers

    Science.gov (United States)

    Song, Yu; Shen, Yang; Hu, Penghao; Lin, Yuanhua; Li, Ming; Nan, C. W.

    2012-10-01

    Ba0.6Sr0.4TiO3 (BST) nanofibers prepared via electrospinning and modified by dopamine are used as dielectric fillers in polyvinylidene fluoride (PVDF)-based composites. With 4.4 vol. % of BST nanofibers, the extractable energy density of the BST/PVDF composites is more than doubled as compared with pure PVDF matrix. Such significant enhancement is attributed to the combined effect of both surface modification by dopamine and large aspect ratio of the BST nanofibers. Paraelectric or anti-ferroelectric fillers of large aspect ratio may serve as a general strategy for enhanced electric energy density in polymer composites.

  15. Algorithms for three-dimensional chemical analysis via multi-energy synchrotron X-ray tomography

    Science.gov (United States)

    Ham, Kyungmin; Butler, Leslie G.

    2007-08-01

    The conversion of X-ray tomography images into three-dimensional chemical composition requires accurate mass absorption values, high-quality images, and a robust fitting algorithm. The least-squares fits of the images to a three-dimensional chemical composition can proceed with several different options such as minimal vs. over-determined and/or constrained parameters. This project has investigated the impact of XAFS features and a limited CCD dynamic range. These simulated results are compared to a recent experimental project in which synchrotron X-ray tomography was used to image a polymer blend, and from those images, calculated three-dimensional chemical composition maps of the two-component flame retardant, a brominated phthalimide dimer, Saytex ™ BT-93 and a synergist, antimony(III) oxide (Sb 2O 3).

  16. The correlationship between the metabolizable energy content, chemical composition and color score in different sources of corn DDGS

    Institute of Scientific and Technical Information of China (English)

    Yong-Z Jie; Jian-Y Zhang; Li-H Zhao; Qiu-G Maand Cheng Ji

    2014-01-01

    Background:This study was conducted to evaluate the apparent metabolizable energy (AME) and true metabolizable energy (TME) contents in 30 sources of corn distillers dried grains with solubles (DDGS) in adult roosters, and establish the prediction equations to estimate the AME and TME value based on its chemical Methods:Twenty-eight sources of corn DDGS made from several processing plants in 11 provinces of China and others imported from the United States. DDGS were analyzed for their metabolizable energy (ME) contents, measured for color score and chemical composition (crude protein, crude fat, ash, neutral detergent fiber, acid detergent fiber), to predict the equation of ME in DDGS. A precision-fed rooster assay was used, each DDGS sample was tube fed (50 g) to adult roosters. The experiment was conducted as a randomized incomplete block design with 3 periods. Ninety-five adult roosters were used in each period, with 90 being fed the DDGS samples and 5 being fasted to estimate basal endogenous energy losses. Results:Results showed that the AME ranged from 5.93 to 12.19 MJ/kg, TME ranged from 7.28 to 13.54 MJ/kg. Correlations were found between ME and ash content (-0.64, P<0.01) and between ME and yellowness score (0.39, P<0.05) of the DDGS samples. Furthermore, the best-fit regression equation for AME content of DDGS based on chemical composition and color score was AME=6.57111+0.51475 GE-0.10003 NDF+0.13380 ADF+0.07057 fat-0.57029 ash-0.02437 L (R2=0.70). The best-fit regression equation for TME content of DDGS was TME=7.92283+0.51475 GE-0.10003 NDF+0.13380 ADF+0.07057 fat-0.57029 ash-0.02437 L (R2=0.70). Conclusions:This experiment suggested that measuring the chemical composition and color score of a corn DDGS sample may provide a quality parameter for identifying corn DDGS sources energy digestibility and metabolizable energy content.

  17. Technical note: Prediction of chemical rib section composition by dual energy X-ray absorptiometry in Zebu beef cattle.

    Science.gov (United States)

    Prados, L F; Zanetti, D; Amaral, P M; Mariz, L D S; Sathler, D F T; Filho, S C Valadares; Silva, F F; Silva, B C; Pacheco, M C; Alhadas, H M; Chizzotti, M L

    2016-06-01

    It is expensive and laborious to evaluate carcass composition in beef cattle. The objective of this study was to evaluate a method to predict the 9th to 11th rib section (rib) composition through empirical equations using dual energy X-ray absorptiometry (DXA). Dual energy X-ray absorptiometry is a validated method used to describe tissue composition in humans and other animals, but few studies have evaluated this technique in beef cattle, and especially in the Zebu genotype. A total of 116 rib were used to evaluate published prediction equations for rib composition and to develop new regression models using a cross-validation procedure. For the proposed models, 93 ribs were randomly selected to calculate the new regression equations, and 23 different ribs were randomly selected to validate the regressions. The rib from left carcasses were taken from Nellore and Nellore × Angus bulls from 3 different studies and scanned using DXA equipment (GE Healthcare, Madison, WI) in the Health Division at Universidade Federal de Viçosa (Viçosa, Brazil). The outputs of the DXA report were DXA lean (g), DXA fat free mass (g), DXA fat mass (g), and DXA bone mineral content (BMC; g). After being scanned, the rib were dissected, ground, and chemically analyzed for total ether extract (EE), CP, water, and ash content. The predictions of rib fat and protein from previous published equations were different ( g) = 37.082 + 0.907× DXA lean ( = 0.95); fat free mass (g) = 103.224 + 0.869 × DXA fat free mass ( = 0.93); EE mass (g) = 122.404 + 1.119 × DXA fat mass ( = 0.86); and ash mass (g) = 18.722 + 1.016 × DXA BMC ( = 0.39). The equations were validated using Mayer's test, the concordance correlation coefficient, and the mean square error of prediction for decomposition. For both equations, Mayer's test indicated that if the intercept and the slope were equal to 0 and 1 ( > 0.05), respectively, then the equation correctly estimated the rib composition. Comparing observed and

  18. The Effect of Chemical Composition and Structure on XPS Binding Energies in Zeolites

    NARCIS (Netherlands)

    Weckhuysen, B.M.; Gijzeman, O.L.J.; Mens, A.J.M.; Lenthe, J.H. van; Mortier, W.J.

    2003-01-01

    The effect of zeolite composition and structure on XPS core level binding energies has been studied for a large class of zeolites (FAU, MFI, MOR, LTA) differing in their counterions (Na, K, Rb, Ca, Mg, Ba) and Si:Al ratio (1 to 160). Whereas absolute binding energies cannot be determined to any reas

  19. Copper (II) diamino acid complexes: Quantum chemical computations regarding diastereomeric effects on the energy of complexation

    NARCIS (Netherlands)

    Zuilhof, H.; Morokuma, K.

    2003-01-01

    Quantum chemical calculations were used to rationalize the observed enantiodifferentiation in the complexation of alpha-amino acids to chiral Cu(II) complexes. Apart from Cu(II)-pi interactions and steric repulsions between the anchoring cholesteryl-Glu moiety and an aromatic amino acid R group, hyd

  20. Room temperature chemical synthesis of highly oriented PbSe nanotubes based on negative free energy of formation

    Energy Technology Data Exchange (ETDEWEB)

    Sankapal, B.R., E-mail: brsankapal@rediffmail.com [Thin Film and Nano Science Laboratory, Department of Physics, School of Physical Sciences, North Maharashtra University, Jalgaon 425 001 (MS) (India); Ladhe, R.D.; Salunkhe, D.B.; Baviskar, P.K. [Thin Film and Nano Science Laboratory, Department of Physics, School of Physical Sciences, North Maharashtra University, Jalgaon 425 001 (MS) (India); Gupta, V.; Chand, S. [Organic and Hybrid Solar Cell, Physics of Energy Harvesting Division, Dr. K.S. Krishnan Marg, National Physical Laboratory, New Delhi 110012 (India)

    2011-10-13

    Highlights: > Simple, inexpensive and room temperature chemical synthesis route. > Highly oriented PbSe nanotubes from Cd(OH){sub 2} nanowires through lead hydroxination. > The process was template free without the use of any capping agent. > Reaction kinetics was accomplished due to more negative free energy of formation. > The ion exchange mechanism due to difference in the solubility products. - Abstract: The sacrificial template free chemical synthesis of PbSe nanotubes at room temperature has been performed by lead hydroxination from cadmium hydroxide nanowires. This process was based on the ion exchange reaction to replace Cd{sup 2+} with Pb{sup 2+} ions from hydroxyl group followed by replacement of hydroxyl group with selenium ions. The reaction kinetics was accomplished due to more negative free energy of formation and thus the difference in the solubility products. The formed nanotubes were inclusive of Pb and Se with proper inter-chemical bonds with preferred orientations having diameter in tens of nanometer. These nanotubes can have future applications in electronic, optoelectronics and photovoltaic's as well.

  1. Generally applicable limits on intakes of uranium based on its chemical toxicity and the radiological significance of intakes at those limits.

    Science.gov (United States)

    Thorne, M C; Wilson, J

    2015-12-01

    Uranium is chemically toxic and radioactive, and both considerations have to be taken into account when limiting intakes of the element, in the context of both occupational and public exposures. Herein, the most recent information available on the chemical toxicity and biokinetics of uranium is used to propose new standards for limiting intakes of the element. The approach adopted allows coherent standards to be set for ingestion and inhalation of different chemical forms of the element by various age groups. It also allows coherent standards to be set for occupational and public exposures (including exposures of different age groups) and for various exposure regimes (including short-term and chronic exposures). The proposed standards are more restrictive than those used previously, but are less restrictive than the Minimal Risk Levels proposed recently by the US Agency for Toxic Substances and Disease Registry. Having developed a set of proposed limits based solely on chemical toxicity considerations, the radiological implications of exposure at those proposed limits are investigated for natural, depleted and enriched uranium.

  2. Predicted no effect concentration derivation as a significant source of variability in environmental hazard assessments of chemicals in aquatic systems: an international analysis.

    Science.gov (United States)

    Hahn, Thorsten; Diamond, Jerry; Dobson, Stuart; Howe, Paul; Kielhorn, Janet; Koennecker, Gustav; Lee-Steere, Chris; Mangelsdorf, Inge; Schneider, Uwe; Sugaya, Yoshio; Taylor, Ken; Dam, Rick Van; Stauber, Jenny L

    2014-01-01

    Environmental hazard assessments for chemicals are carried out to define an environmentally "safe" level at which, theoretically, the chemical will not negatively affect any exposed biota. Despite this common goal, the methodologies in use are very diverse across different countries and jurisdictions. This becomes particularly obvious when international scientists work together on documents with global scope, e.g., in the World Health Organization (WHO) International Program on Chemical Safety. In this article, we present a study that describes the extent of such variability and analyze the reasons that lead to different outcomes in deriving a "safe level" (termed the predicted no effect concentration [PNEC] throughout this article). For this purpose, we chose 5 chemicals to represent well-known substances for which sufficient high-quality aquatic effects data were available: ethylene glycol, trichloroethylene, nonylphenol, hexachlorobenzene, and copper (Cu). From these data, 2 data sets for each chemical were compiled: the full data set, that contained all information from selected peer-review sources, and the base data set, a subsample of the full set simulating limited data. Scientists from the European Union (EU), United States, Canada, Japan, and Australia independently carried out hazard assessments for each of these chemicals using the same data sets. Their reasoning for key study selection, use of assessment factors, or use of probabilistic methods was comprehensively documented. The observed variation in the PNECs for all chemicals was up to 3 orders of magnitude, and this was not simply due to obvious factors such as the size of the data set or the methodology used. Rather, this was due to individual decisions of the assessors within the scope of the methodology used, especially key study selection, acute versus chronic definitions, and size of assessment factors. Awareness of these factors, together with transparency of the decision-making process, would

  3. Finding of no significant impact for the joint DOE/EPA program on national industrial competitiveness through energy efficiency and economics (NICE{sup 3})

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-03-01

    The Department of Energy (DOE) has prepared a Programmatic Environmental Assessment (PEA), to assess the environment impacts associated with a joint DOE/EPA cost-sharing grant program named National Industrial Competitiveness through Energy Efficiency, Environment and Economics (NICE{sup 3}). The purpose of the NICE{sup 3} Program is to encourage waste minimization technology in industry by funding projects that develop activities and process improvements to conserve energy and reduce pollution. The proposed action would provide Federal financial assistance in the form of grants to industry in order to promote pollution prevention, energy efficiency, and cost competitiveness. Based on the analysis presented in the PEA, DOE has determined that the proposed action (providing NICE{sup 3} grants for projects which are consistent with the goals of the PPA and EPACT) does not constitute a major Federal action significantly affecting the quality of the human environment within the meaning of NEPA. Therefore, the preparation of an Environmental Impact Statement is not needed and the Department is issuing this Finding of No Significant Impact.

  4. Low bone mineral density is a significant risk factor for low-energy distal radius fractures in middle-aged and elderly men: A case-control study

    Directory of Open Access Journals (Sweden)

    Johnsen Villy

    2011-04-01

    Full Text Available Abstract Background In general there is a lack of data on osteoporosis and fracture in men; this also includes low-energy distal radius fractures. The objectives of this study were to examine BMD and identify factors associated with distal radius fractures in male patients compared with controls recruited from the background population. Methods In a 2-year period, 44 men 50 years or older were diagnosed with low-energy distal radius fractures, all recruited from one hospital. The 31 men who attended for osteoporosis assessment were age-matched with 35 controls. Demographic and clinical data were collected and BMD at femoral neck, total hip and spine L2-4 was assessed by dual energy X-ray absorptiometry. Results Apart from weight and living alone, no significant differences were found between patient and controls for demographic variables (e.g. height, smoking and clinical variables (e.g. co-morbidity, use of glucocorticoids, osteoporosis treatment, falls and previous history of fracture. However, BMD expressed as T-score was significant lower in patients than in controls at all measurement sites (femoral neck: -2.24 vs. -1.15, p Conclusion The results from our study indicate that reduced BMD is an important risk factor for low-energy distal radius fracture in men. This suggests that improvement of BMD by both pharmacological and non-pharmacological initiatives may be a strategy to reduce fracture risk in men.

  5. Direct measurements of the energy flux due to chemical reactions at the surface of a silicon sample interacting with a SF6 plasma

    CERN Document Server

    Dussart, Remi; Pichon, Laurianne E; Bedra, Larbi; Semmar, Nadjib; Lefaucheux, Philippe; Mathias, Jacky; Tessier, Yves; 10.1063/1.2995988

    2008-01-01

    Energy exchanges due to chemical reactions between a silicon surface and a SF6 plasma were directly measured using a heat flux microsensor (HFM). The energy flux evolution was compared with those obtained when only few reactions occur at the surface to show the part of chemical reactions. At 800 W, the measured energy flux due to chemical reactions is estimated at about 7 W.cm\\^{-2} against 0.4 W.cm\\^{-2} for ion bombardment and other contributions. Time evolution of the HFM signal is also studied. The molar enthalpy of the reaction giving SiF4 molecules was evaluated and is consistent with values given in literature.

  6. Polymer-Polymer Förster Resonance Energy Transfer Significantly Boosts the Power Conversion Efficiency of Bulk-Heterojunction Solar Cells.

    Science.gov (United States)

    Gupta, Vinay; Bharti, Vishal; Kumar, Mahesh; Chand, Suresh; Heeger, Alan J

    2015-06-24

    Optically resonant donor polymers can exploit a wider range of the solar spectrum effectively without a complicated tandem design in an organic solar cell. Ultrafast Förster resonance energy transfer (FRET) in a polymer-polymer system that significantly improves the power conversion efficiency in bulk heterojunction polymer solar cells from 6.8% to 8.9% is demonstrated, thus paving the way to achieving 15% efficient solar cells.

  7. Comparison of chemical composition and energy properties of torrefied switchgrass and corn stover

    Directory of Open Access Journals (Sweden)

    Jaya Shankar eTumuluru

    2015-11-01

    Full Text Available In the present study, 6-mm ground corn stover and switchgrass were torrefied in temperatures ranging from 180 to 270°C for 15 to 120-min residence time. Thermogravimetric analyzer was used to do the torrefaction studies. At a temperature of >270°C and a 30-min residence time the mass loss increased to >45%. At 180°C and 120 min there was about 56 and 73% of moisture loss in the corn stover and switchgrass further increasing the temperature to 270°C and 120 min resulted in about 78.8% to 88.18% moisture loss in both the feedstock. Additionally, at these temperatures there was significant decrease in ash and volatile content and increase in the fixed carbon content for both the biomasses tested. The ultimate composition like carbon content increased and hydrogen content decreased with increase in the torrefaction temperature and time. At 270°C and 15 min residence time, the carbon content observed was 54.92 and 53.94% and hydrogen content observed was 2.74 and 3.14%. Nitrogen and sulfur content measured at 270°C and 120 min were 0.98, 0.8, 0.076 and 0.07% for both the corn stover and switchgrass. The H/C and O/C ratio calculated decreased to the lowest values of 0.59 and 0.64, and 0.71 and 0.76 for both biomasses. The van Krevelen diagram drawn for corn stover and switchgrass torrefied at 270°C is closer to coals like Illinois Basis and Powder River Basin. In the present study the maximum higher heating that was observed by corn stover and switchgrass was 21.51 and 21.53 MJ/kg at 270°C and a 120-min residence time. From these results it can be concluded that corn stover and switchgrass, after torrefaction, shows consistent proximate, ultimate, and energy properties.

  8. Sensitization and quenching in the conversion of light energy into chemical energy. Progress report, February 1, 1980-January 31, 1981

    Energy Technology Data Exchange (ETDEWEB)

    Cristol, S.J.

    1980-09-01

    Extensive data from Stern-Volmer, Lamola-Hammond, and Ilenda-Daughenbaugh-Cristol quenching kinetics have now been accumulated on photosolvolysis in t-butyl alcohol for benzyl chloride and a number of meta and para substituted benzyl chlorides. Evidence for the existence of two triplet states, one relatively short-lived (tau 0-2 nsec) which gives solvolysis product and a second, relatively long-lived (tau 5-26 nsec), which does not give product, but instead is energy wasting, has been accumulated. The system, p-acetobenzyl chloride, has been investigated in detail. A method for quenching of singlet states for measurement of singlet lifetimes in the 100 picosecond to nanosecond range is being developed. Preliminary work on benzyl acetate photosolvolysis has been conducted. Some work on the goemetrical requirements for intra-molecular excitation transfer in bichromophoric molecules has been conducted. Several dienes related to norbornadiene have been prepared and preparative photoisomerizations to quadricyclene analogues have been carried out. Considerable attention has been given to certain di-..pi..-methane rearrangements, work on most of which is still in progress. One system, the ethyl ester of dibenzobarrelene-7-carboxylic acid, has been scrutinized in detail.

  9. Energy and chemicals from the selective electrooxidation of renewable diols by organometallic fuel cells.

    Science.gov (United States)

    Bellini, Marco; Bevilacqua, Manuela; Filippi, Jonathan; Lavacchi, Alessandro; Marchionni, Andrea; Miller, Hamish A; Oberhauser, Werner; Vizza, Francesco; Annen, Samuel P; Grützmacher, H

    2014-09-01

    Organometallic fuel cells catalyze the selective electrooxidation of renewable diols, simultaneously providing high power densities and chemicals of industrial importance. It is shown that the unique organometallic complex [Rh(OTf)(trop2NH)(PPh3)] employed as molecular active site in an anode of an OMFC selectively oxidizes a number of renewable diols, such as ethylene glycol , 1,2-propanediol (1,2-P), 1,3-propanediol (1,3-P), and 1,4-butanediol (1,4-B) to their corresponding mono-carboxylates. The electrochemical performance of this molecular catalyst is discussed, with the aim to achieve cogeneration of electricity and valuable chemicals in a highly selective electrooxidation from diol precursors.

  10. Significant Breakthrough in Industrial Test of the "Methanol to Olefins" Process Developed by Dalian Institute of Chemical Physics, Chinese Academy of Sciences

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    @@ A process of "Methanol or Dimethylether to Olefins" developed by Dalian Institute of Chemical Physics (DICP), designated as the DMTO process, has attained great success in industrial scaling up testing. DICP, by collaborating with the Xinxing Coal Chemical Co., Ltd. of Shaanxi Province and the Luoyang Petrochemical Engineering Co. of the SINOPEC Group, operated successfully a 50t(methanol)/d unit for the conversion of methanol to lower olefins, with a methanol conversion of close to 100%, and a selectivity to lower olefins(ethylene, propylene and butylenes) of higher than 90%. On 23rd August, the industrial test project has passed a state appraisal. The experts of the Appraisal Group, headed by Prof.

  11. Chemical looping combustion: A new low-dioxin energy conversion technology.

    Science.gov (United States)

    Hua, Xiuning; Wang, Wei

    2015-06-01

    Dioxin production is a worldwide concern because of its persistence and carcinogenic, teratogenic, and mutagenic effects. The pyrolysis-chemical looping combustion process of disposing solid waste is an alternative to traditional solid waste incineration developed to reduce the dioxin production. Based on the equilibrium composition of the Deacon reaction, pyrolysis gas oxidized by seven common oxygen carriers, namely, CuO, NiO, CaSO4, CoO, Fe2O3, Mn3O4, and FeTiO3, is studied and compared with the pyrolysis gas directly combusted by air. The result shows that the activity of the Deacon reaction for oxygen carriers is lower than that for air. For four typical oxygen carriers (CuO, NiO, Fe2O3, and FeTiO3), the influences of temperature, pressure, gas composition, and tar on the Deacon reaction are discussed in detail. According to these simulation results, the dioxin production in China, Europe, the United States, and Japan is predicted for solid waste disposal by the pyrolysis-chemical looping combustion process. Thermodynamic analysis results in this paper show that chemical looping combustion can reduce dioxin production in the disposal of solid waste.

  12. Chemical Profiles of Wood Components of Poplar Clones for Their Energy Utilization

    Directory of Open Access Journals (Sweden)

    Danica Kačíková

    2012-12-01

    Full Text Available Selected and tested poplar clones are very suitable biomass resources for various applications such as biofuels, the pulp and paper industry as well as chemicals production. In this study, we determined the content of lignin, cellulose, holocellulose, and extractives, syringyl to guaiacyl (S/G ratio in lignin, and also calculated higher heating values (HHV among eight examined clones of Populus grown on three different experimental sites. The highest lignin content for all the examined sites was determined in ‘I-214’ and ‘Baka 5’ clones, whereas the highest content of extractives was found in ‘Villafranca’ and ‘Baka 5’ clones. The highest S/G ratio for all the examined sites was determined in ‘Villafranca’ and ‘Agathe F’ clones. The chemical profiles of main wood components, extractives, and the S/G ratio in lignin were also influenced by both the experimental site and the clone × site interaction. Higher heating values, derived from calculations based on the contents of lignin and extractives (or lignin only, were in close agreement with the previously published data. The highest heating values were found for ‘Baka 5’ and ‘I-214’ clones. The optimal method of poplar biomass utilization can be chosen on basis of the lignocellulosics chemical composition and the S/G ratio in lignin.

  13. Kinetic mechanism of molecular energy transfer and chemical reactions in low-temperature air-fuel plasmas.

    Science.gov (United States)

    Adamovich, Igor V; Li, Ting; Lempert, Walter R

    2015-08-13

    This work describes the kinetic mechanism of coupled molecular energy transfer and chemical reactions in low-temperature air, H2-air and hydrocarbon-air plasmas sustained by nanosecond pulse discharges (single-pulse or repetitive pulse burst). The model incorporates electron impact processes, state-specific N(2) vibrational energy transfer, reactions of excited electronic species of N(2), O(2), N and O, and 'conventional' chemical reactions (Konnov mechanism). Effects of diffusion and conduction heat transfer, energy coupled to the cathode layer and gasdynamic compression/expansion are incorporated as quasi-zero-dimensional corrections. The model is exercised using a combination of freeware (Bolsig+) and commercial software (ChemKin-Pro). The model predictions are validated using time-resolved measurements of temperature and N(2) vibrational level populations in nanosecond pulse discharges in air in plane-to-plane and sphere-to-sphere geometry; temperature and OH number density after nanosecond pulse burst discharges in lean H(2)-air, CH(4)-air and C(2)H(4)-air mixtures; and temperature after the nanosecond pulse discharge burst during plasma-assisted ignition of lean H2-mixtures, showing good agreement with the data. The model predictions for OH number density in lean C(3)H(8)-air mixtures differ from the experimental results, over-predicting its absolute value and failing to predict transient OH rise and decay after the discharge burst. The agreement with the data for C(3)H(8)-air is improved considerably if a different conventional hydrocarbon chemistry reaction set (LLNL methane-n-butane flame mechanism) is used. The results of mechanism validation demonstrate its applicability for analysis of plasma chemical oxidation and ignition of low-temperature H(2)-air, CH(4)-air and C(2)H(4)-air mixtures using nanosecond pulse discharges. Kinetic modelling of low-temperature plasma excited propane-air mixtures demonstrates the need for development of a more accurate

  14. Effect of ultrasound energy on the zeolitization of chemical extracts from fused coal fly ash.

    Science.gov (United States)

    Bukhari, Syed Salman; Rohani, Sohrab; Kazemian, Hossein

    2016-01-01

    This paper investigates the effects of ultrasound (UTS) energy at different temperatures on the zeolitization of aluminosilicate constituents of coal fly ash. UTS energy irradiated directly into the reaction mixture utilizing a probe immersed into the reaction mixture, unlike previously reported works that have used UTS baths. Controlled synthesis was also conducted at constant stirring and at the same temperatures using conventional heating. The precursor reaction solution was obtained by first fusing the coal fly ash with sodium hydroxide at 550°C followed by dissolution in water and filtration. The synthesized samples were characterized by XRF, XRD, SEM and TGA. The crystallinity of crystals produced with UTS assisted conversion compared to conventional conversion at 85°C was twice as high. UTS energy also reduced the induction time from 60 min to 40 min and from 80 min to 60 min for reaction temperatures of 95°C and 85°C, respectively. Prolonging the UTS irradiation at 95°C resulted in the conversion of zeolite-A crystals to hydroxysodalite, which is a more stable zeolitic phase. It was found that at 85°C coupled with ultrasound energy produced the best crystalline structure with a pure single phase of zeolite-A. It has been shown that crystallization using UTS energy can produce zeolitic crystals at lower temperatures and within 1h, dramatically cutting the synthesis time of zeolite.

  15. The Carbon and Global Warming Potential Impacts of Organic Farming: Does It Have a Significant Role in an Energy Constrained World?

    Directory of Open Access Journals (Sweden)

    Ralph C. Martin

    2011-01-01

    Full Text Available About 130 studies were analyzed to compare farm-level energy use and global warming potential (GWP of organic and conventional production sectors. Cross cutting issues such as tillage, compost, soil carbon sequestration and energy offsets were also reviewed. Finally, we contrasted E and GWP data from the wider food system. We concluded that the evidence strongly favours organic farming with respect to whole-farm energy use and energy efficiency both on a per hectare and per farm product basis, with the possible exception of poultry and fruit sectors. For GWP, evidence is insufficient except in a few sectors, with results per ha more consistently favouring organic farming than GWP per unit product. Tillage was consistently a negligible contributor to farm E use and additional tillage on organic farms does not appear to significantly deplete soil C. Energy offsets, biogas, energy crops and residues have a more limited role on organic farms compared to conventional ones, because of the nutrient and soil building uses of soil organic matter, and the high demand for organic foods in human markets. If farm E use represents 35% of total food chain E use, improvements shown of 20% or more in E efficiency through organic farm management would reduce food-chain E use by 7% or more. Among other food supply chain stages, wholesale/retail (including cooling and packaging and processing often each contribute 30% or more to total food system E. Thus, additional improvements can be obtained with reduced processing, whole foods and food waste minimization.

  16. Le traitement des déchets polymères : la valorisation énergétique ou chimique Treatment of Polymer Wastes: Chemical Or Energy Upgrading

    Directory of Open Access Journals (Sweden)

    Dawans F.

    2006-11-01

    Full Text Available Une protection accrue de l'environnement requiert la mise en place de nouvelles techniques fiables et économiques de traitement des déchets polymères. Parmi les diverses méthodes envisagées pour la réutilisation ou l'élimination des polymères usagés, les recyclages énergétiques et chimiques peuvent apporter des solutions satisfaisantes et complémentaires au recyclage de la matière. Cet article fait le point sur l'état d'avancement des techniques de valorisation énergétique et chimique des rejets de polymères et il propose une analyse critique des traitements actuels. Increased environmental protection requires the installation of new treatment techniques for polymer wastes. Competitive industrial facilities are not available from the economic standpoint for recycling spent plastic and rubber wastes in the form of materials, especially when mixtures are involved. It is only by using other treatment method for the chemical or energy upgrading of polymers, as a supplement to the recycling of materials, that it should be possible to make a significant reduction in the amount of spent polymers currently being scrapped. The energy upgrading of wastes by incineration with energy recovery or by pyrolysis with the formation of fuels in an interesting approach for a great many countries. When no reuse is possible, the energy content of the material is upgraded before the subsequent scrapping of an ultimate residue that is reduced to its incompressible minimum after having been inerted. There are currently several technical solutions for incineration furnaces and the treatment of the fumes produced, which meet the more and more severe requirements concerning environmental protection. Incineration systems with energy recovery can recover about 8000 thermies per ton of unsorted plastics. They already have an important position, albeit a varying one, from one European country to another (Table 6. They should develop considerably further in

  17. Research Progress on Solar Energy to Treat Sewage Sludge%Guangzhou Chemical Industry

    Institute of Scientific and Technical Information of China (English)

    唐娟; 毛启迪; 高云泽; 宋晋栋; 郑伟

    2016-01-01

    Excess sludge is the main by-product in wastewater treatment plant. The excess sludge becomesaserious disposal problem for governments and treatment plants. The costs associated with the treatment of the excess sludge may cover up to 50% ~60%. Solar energy technology using in sewage sludge treatment was introduced, mainly including working principle of solar energy drying, influence factors, drying equipments and drying technology development in domestic and overseas. Some solar energy drying technology and application were introduced in detail, and the solar energy using in sludge composting and sludge pyrolysis was partly introduced. The realization of high-efficiency solar energy collecting systemand heat pumpasauxiliary heat source will decrease the costs greatly,and it may openanew way for solar energy utilization.%剩余污泥作为污水处理厂的副产物,是政府和污水处理厂面临的一个严峻问题,并且处理成本占污水处理总成本的50%~60%。本文介绍太阳能在污泥处理中的发展情况,主要阐述太阳能污泥干化的工作原理、影响因素、干化装置及国内外干化技术工艺,详细介绍部分干化工艺技术。对太阳能在污泥堆肥和污泥热解利用方面进行介绍。太阳能高效集热系统的研发和热泵作为辅助热源的实现,能够大大降低污泥处理所需费用,还为太阳能利用开辟新途径。

  18. Failed solutions to the energy crises: nuclear power, coal conversion, and the chemical industry in West Germany since the 1960s

    OpenAIRE

    Marx, Christian

    2014-01-01

    By the end of the economic boom in the 1960s, the oil crisis caused an enormous rise in energy prices. Chemical companies, especially, faced a huge challenge due to their dependency on oil as an energy resource and raw material. This paper explores the reaction of West German chemical corporations to the energy crises of the 1970s and their attempts to anticipate future energy crises. First, the companies tried to implement their own industrial nuclear power stations to cut costs and to becom...

  19. Critical surface energy of composite cement containing MDP (10-methacryloyloxydecyl dihydrogen phosphate) and chemical bonding to hydroxyapatite.

    Science.gov (United States)

    Dabsie, Firas; Grégoire, Geneviève; Sharrock, Patrick

    2012-01-01

    Self-adhesive composite cements are increasingly used for cementing inlays/onlays, intraradicular posts, crowns and laminate veneers. Wider clinical acceptance is driven by simpler and faster handling procedures, much like observed for self-etching adhesives. 10-Methacryloyloxydecyl dihydrogen phosphate (MDP) is a bi-functional monomer incorporated as the reactive ingredient in a contemporary self-adhesive cement. We have examined the surface free energy parameters of this cement and studied the mode of action of the cement on dentine substrate by contact angle measurements to determine the critical surface energy of the cement. Retention of the infrared absorption bands characteristic of the acrylate moieties on the surface of hydroxyapatite particles suggests that MDP contributes to the overall bonding to dentine by forming ionic chemical bonds with surface calcium ions in dentine crystalites.

  20. Chemical Equilibration and Dilepton Production of Quark-Gluon Plasma at RHIC Energies

    Institute of Scientific and Technical Information of China (English)

    龙家丽; 贺泽君; 马国亮; 马余刚; 刘波

    2004-01-01

    An evolution model of the chemically equilibrating quark-gluon plasma system has been established based on the Jiittner distribution function of partons. By studying the dilepton production of the system, we find that due to high initial temperature, large gluon density of the system as well as large gluon fusion gg → c(c-) cross section in the intermediate mass region, a dominant contribution to dileptons with intermediate masses is provided by quark-antiquark annihilation qq → l(l-) and, especially, thermal charmed quarks from the gluon fusion gg → c(c-) and quark-antiquark annihilation qq → c(c-).

  1. Thermodynamics of chemical free energy generation in off-axis hydrothermal vent systems and its consequences for compartmentalization and the emergence of life

    CERN Document Server

    Simoncini, E; Gallori, E; .,

    2010-01-01

    In this paper we demonstrate how chemical free energy can be produced by a geological process. We provide a thermodynamic framework in which to assess how life emerged at the off-axis hydrothermal vent system; the RNA - clays system has been investigated from the entropic point of view, showing that the stabilization of the system in a state further away from equilibrium state, by an inorganic heterogeneous compartmetalization phenomena, is able to produce chemical free energy useful for RNA self - replication.

  2. Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces

    DEFF Research Database (Denmark)

    Calle-Vallejo, F.; Martínez, J. I.; García Lastra, Juan Maria;

    2012-01-01

    phenomenon between any set of adsorbates bound similarly to the surface. On the example of the near-surface alloys of Pt, we show that scalability is a result of identical variations of adsorption energies with respect to the valence configuration of both the surface components and the adsorbates....

  3. Energy efficiency as an example of cross-discipline collaboration in chemical engineering

    DEFF Research Database (Denmark)

    de Hemptinne, J.-C; Ferrasse, J.-H.; Górak, A.

    2017-01-01

    was to determine paths for developing innovative approaches in view of process optimization.The terminology is a first obstacle that was clarified. Energy efficiency can be envisaged either by optimizing thermodynamic functions (entropy or exergy), more pragmatically by selecting the adequate unit operation...

  4. Quantum chemical study of mechanisms of dissociation and isomerization reactions in some molecules and radicals of astrophysical significance: Cyanides and related molecules

    Indian Academy of Sciences (India)

    V P Gupta; Archina Sharma

    2006-09-01

    A theoretical study of the mechanism of photodecomposition in carbonyl cyanide, diethynyl ketone, acetyl cyanide and formyl cyanide has been conducted using density functional and MP2 theories. A complete analysis of the electronic spectra of these molecules in terms of nature, energy and intensity of electronic transitions has been provided by time-dependent density functional theory. Mixing coefficients and main configurations of the electronic states have been used to identify the states leading to the photodecomposition process. While the Rydberg state 1(n,3s) is involved in the dissociation of formyl cyanide and acetyl cyanide, the $^{*}_{CC} / ^{*}_{CN}$ states are involved in the case of carbonyl cyanide and diethynyl ketone. In all cases, however, stepwise decomposition process is preferred over the concerted reaction process. Based on potential energy curves for bond dissociation and the transition state and IRC studies, it is found that besides the direct dissociation of carbonyl cyanide, a photoisomerization process through a non-planar transition state may also occur resulting in the formation of a stable and planar isomer CNC(O)CN. A complete vibrational analysis of the higher energy isomer has been conducted and several new fundamental bands are predicted. Some of the earlier experimental results on the photodecomposition mechanism and energies of photofragments in carbonyl cyanide and acetyl cyanide have also been rationalized.

  5. Economic and safe operation of isolated systems with significant contribution from renewable energy sources; Operacao economica e segura de sistemas isolados com grande penetracao de energias renovaveis

    Energy Technology Data Exchange (ETDEWEB)

    Matos, M.A. [Instituto de Engenharia de Sistemas e Computadores (INESC), Porto (Portugal); Vlachos, A; Androutsos, A. [NTUA, Atenas (Greece); Bakirtzis, T. [AUTH, Salonica (Greece); Gigantidou, A. [DEI, Heraklio (Greece). E-mail: mmatos@inescn.pt; avlachos@power.ece.ntua.gr; bakiana@eng.auth.gr; deh_kkf@iraklio.netor.gr

    1999-07-01

    Medium and large size isolated systems with a significant contribution from renewable energy sources, specifically eolic energy, are not conveniently operated at the present, neither by the conventional ways of unit commitment/load dispatcher nor by the simplified procedures used in the small isolated power networks. This paper presents a new approaching, in the CARE framework which is financially supported by the European Union through the EEN-JOULE assistance program. The principal idea is to perform unit commitment on-line in the same dispatching cycle, by using the load forecasting and the more recent wind power. The process includes dynamic safety fast evaluation and a module for helping the decision making.

  6. Stepping stones to significant market shares for renewables. The European forum for market players and decision makers in the renewable energy industry

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2007-07-01

    This invitation to a two-day European Forum for market players and decision makers in the renewable energy business lists the presentations made at the conference in 2007. The programme included contributions in the following areas: Policies and market deployment initiatives, market trends and experience - from support schemes to market experience, opportunities in a changing framework in Switzerland, instruments and infrastructure requirements - how to make the market work and supply and demand aspects of a growing market. The conference examined how renewable forms of energy can gain significant market shares and reach a quota of 50% renewables in 50 years. The first session examined policies and market deployment initiatives, the second market trends and experiences, the third opportunities for Switzerland in a changing framework. The second day featured sessions on instruments and infrastructure requirements as well as on supply and demand aspects in a growing market. The conference was complemented with four workshops.

  7. Metalorganic chemical vapor deposition of iron disulfide and its use for solar energy conversion

    Science.gov (United States)

    Ennaoui, Ahmed; Fiechter, Sebastian; Vogel, Ralf; Giersig, M.; Weller, Horst; Tributsch, Helmut

    1992-12-01

    Thin polycrystalline films of iron disulfide have been grown on different substrates by chemical vapour deposition. The films were characterized using optical absorption and TEM. RBS and EDAX analysis has been used to explore the chemical stoichiometry. XRD and FTIR allowed the identification of both FeS2 phases pyrite and marcasite. A novel method for sensitization of highly porous Ti02 elecrodes with ultra thin (10-20 nm) polycrystalline films of FeS2 (pyrite) is presented. Photoelectrochemical solar cell using the above electrode generated high photovoltage of up to 600mV compared with single crystalline electrode (200 mV). In this device the semiconductor with a small band gap and high absorption coefficient (FeS2 pyrite; EG = 0.9 eV; a = 6 x 105 cm-1) absorbs the light and injects electrons into the conduction band the wide band gap semiconductor (Ti02 anatase; EG = 3.2 eV). Regeneration of holes is taking place by electron transfer from redox system in the electrolyte.

  8. The isotype ZnO/SiC heterojunction prepared by molecular beam epitaxy--A chemical inert interface with significant band discontinuities.

    Science.gov (United States)

    Zhang, Yufeng; Lin, Nanying; Li, Yaping; Wang, Xiaodan; Wang, Huiqiong; Kang, Junyong; Wilks, Regan; Bär, Marcus; Mu, Rui

    2016-03-15

    ZnO/SiC heterojunctions show great potential for various optoelectronic applications (e.g., ultraviolet light emitting diodes, photodetectors, and solar cells). However, the lack of a detailed understanding of the ZnO/SiC interface prevents an efficient and rapid optimization of these devices. Here, intrinsic (but inherently n-type) ZnO were deposited via molecular beam epitaxy on n-type 6H-SiC single crystalline substrates. The chemical and electronic structure of the ZnO/SiC interfaces were characterized by ultraviolet/x-ray photoelectron spectroscopy and x-ray excited Auger electron spectroscopy. In contrast to the ZnO/SiC interface prepared by radio frequency magnetron sputtering, no willemite-like zinc silicate interface species is present at the MBE-ZnO/SiC interface. Furthermore, the valence band offset at the abrupt ZnO/SiC interface is experimentally determined to be (1.2 ± 0.3) eV, suggesting a conduction band offset of approximately 0.8 eV, thus explaining the reported excellent rectifying characteristics of isotype ZnO/SiC heterojunctions. These insights lead to a better comprehension of the ZnO/SiC interface and show that the choice of deposition route might offer a powerful means to tailor the chemical and electronic structures of the ZnO/SiC interface, which can eventually be utilized to optimize related devices.

  9. Development of polyparameter linear free energy relationship models for octanol-air partition coefficients of diverse chemicals.

    Science.gov (United States)

    Jin, Xiaochen; Fu, Zhiqiang; Li, Xuehua; Chen, Jingwen

    2017-02-03

    The octanol-air partition coefficient (KOA) is a key parameter describing the partition behavior of organic chemicals between air and environmental organic phases. As the experimental determination of KOA is costly, time-consuming and sometimes limited by the availability of authentic chemical standards for the compounds to be determined, it becomes necessary to develop credible predictive models for KOA. In this study, a polyparameter linear free energy relationship (pp-LFER) model for predicting KOA at 298.15 K and a novel model incorporating pp-LFERs with temperature (pp-LFER-T model) were developed from 795 log KOA values for 367 chemicals at different temperatures (263.15-323.15 K), and were evaluated with the OECD guidelines on QSAR model validation and applicability domain description. Statistical results show that both models are well-fitted, robust and have good predictive capabilities. Particularly, the pp-LFER model shows a strong predictive ability for polyfluoroalkyl substances and organosilicon compounds, and the pp-LFER-T model maintains a high predictive accuracy within a wide temperature range (263.15-323.15 K).

  10. Energy Effectiveness of Direct UV and UV/H2O2 Treatment of Estrogenic Chemicals in Biologically Treated Sewage

    Directory of Open Access Journals (Sweden)

    Kamilla M. S. Hansen

    2012-01-01

    Full Text Available Continuous exposure of aquatic life to estrogenic chemicals via wastewater treatment plant effluents has in recent years received considerable attention due to the high sensitivity of oviparous animals to disturbances of estrogen-controlled physiology. The removal efficiency by direct UV and the UV/H2O2 treatment was investigated in biologically treated sewage for most of the estrogenic compounds reported in wastewater. The investigated compounds included parabens, industrial phenols, sunscreen chemicals, and steroid estrogens. Treatment experiments were performed in a flow through setup. The effect of different concentrations of H2O2 and different UV doses was investigated for all compounds in an effluent from a biological wastewater treatment plant. Removal effectiveness increased with H2O2 concentration until 60 mg/L. The treatment effectiveness was reported as the electrical energy consumed per unit volume of water treated required for 90% removal of the investigated compound. It was found that the removal of all the compounds was dependent on the UV dose for both treatment methods. The required energy for 90% removal of the compounds was between 28 kWh/m3 (butylparaben and 1.2 kWh/m3 (estrone for the UV treatment. In comparison, the UV/H2O2 treatment required between 8.7 kWh/m3 for bisphenol A and benzophenone-7 and 1.8 kWh/m3 for ethinylestradiol.

  11. Clinopyroxenes still trapped in diamonds: high-energy synchrotron X-ray diffraction as a chemical probe

    Science.gov (United States)

    Casati, Nicola; Nestola, Fabrizio; Alvaro, Matteo; Wilhelm, Heribert; Kleppe, Annette; Nimis, Paolo; Harris, Jeffrey W.

    2014-05-01

    Clinopyroxenes are mainly Ca-Na-Fe-Mg-silicates constituting a significant portion of the Earth's upper mantle up to 20% of such shell of our planet. They could be found as typical mineral inclusions in diamonds being diopsidic and omphacitic in composition and, together with garnets, cover a key role in providing indications concerning the source rock in which the diamond crystallize. In detail, it is well known that eclogitic diamonds are characterized by clinopyroxenes with omphacitic compositions (about Ca0.5Na0.5Mg0.5Al0.5Si2O6) whereas peridotitic diamonds show clinopyroxenes very rich in the diopside end-member (CaMgSi2O6). In order to get direct chemical composition on the inclusions, and therefore on the diamond origin source, it is obviously necessary to extract them breaking and/or polishing the diamond host. However, a non-destructive investigation of an inclusion still trapped in a diamond is useful and important for different reasons: (1) the inclusions could be under pressure and their crystal structure can be modified if the pressure is released by the extraction; (2) the residual pressure on the inclusion can provide information about the formation pressure of the diamond (e.g. Nestola et al. 2011 and references therein); (3) the morphology and growth relationships of the inclusion with the host diamond can provide indications about its protogenetic vs. syngenetic and/or epigenetic nature; and (4) preservation of the diamond surface growth features can maintain crucial information on late oxidation processes (Fedortchouk et al. 2011). However the available methods to measure the composition of the inclusions implies to destroy the sample. The aim of this work is to obtain chemical information on the inclusions still trapped in their diamond host and therefore to indicate the diamond origin without extracting the inclusions. The work was carried out by single crystal X-ray diffraction using a new experimental approach by high energy synchrotron

  12. MO-FG-204-03: Using Edge-Preserving Algorithm for Significantly Improved Image-Domain Material Decomposition in Dual Energy CT

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, W [Huazhong University of Science & Technology, Wuhan, Hubei (China); Niu, T [Zhejiang University, Hangzhou, Zhejiang (China); Xing, L [Stanford Univ School of Medicine, Stanford, CA (United States); Xiong, G; Elmore, K; Min, J [Dalio Institute of Cardiovascular Imaging NewYork-Presbyterian Hospital and, New York, NY (United States); Zhu, J; Wang, L [Huazhong University of Science and Technology, Wuhan, Hubei (China)

    2015-06-15

    Purpose: To significantly improve dual energy CT (DECT) imaging by establishing a new theoretical framework of image-domain material decomposition with incorporation of edge-preserving techniques. Methods: The proposed algorithm, HYPR-NLM, combines the edge-preserving non-local mean filter (NLM) with the HYPR-LR (Local HighlY constrained backPRojection Reconstruction) framework. Image denoising using HYPR-LR framework depends on the noise level of the composite image which is the average of the different energy images. For DECT, the composite image is the average of high- and low-energy images. To further reduce noise, one may want to increase the window size of the filter of the HYPR-LR, leading resolution degradation. By incorporating the NLM filtering and the HYPR-LR framework, HYPR-NLM reduces the boost material decomposition noise using energy information redundancies as well as the non-local mean. We demonstrate the noise reduction and resolution preservation of the algorithm with both iodine concentration numerical phantom and clinical patient data by comparing the HYPR-NLM algorithm to the direct matrix inversion, HYPR-LR and iterative image-domain material decomposition (Iter-DECT). Results: The results show iterative material decomposition method reduces noise to the lowest level and provides improved DECT images. HYPR-NLM significantly reduces noise while preserving the accuracy of quantitative measurement and resolution. For the iodine concentration numerical phantom, the averaged noise levels are about 2.0, 0.7, 0.2 and 0.4 for direct inversion, HYPR-LR, Iter- DECT and HYPR-NLM, respectively. For the patient data, the noise levels of the water images are about 0.36, 0.16, 0.12 and 0.13 for direct inversion, HYPR-LR, Iter-DECT and HYPR-NLM, respectively. Difference images of both HYPR-LR and Iter-DECT show edge effect, while no significant edge effect is shown for HYPR-NLM, suggesting spatial resolution is well preserved for HYPR-NLM. Conclusion: HYPR

  13. Electronic torsional sound in linear atomic chains: chemical energy transport at 1000 km/s

    CERN Document Server

    Kurnosov, Arkady A; Maksymov, Andrii A; Burin, Alexander L

    2016-01-01

    We investigate entirely electronic torsional vibrational modes in linear cumulene chains. The carbon nuclei of a cumulene are positioned along the primary axis so they can participate only in transverse and longitudinal motions. However, the interatomic electronic clouds behave as a torsion spring with remarkable torsional stiffness. The collective dynamics of these clouds can be described in terms of electronic vibrational quanta, which we name torsitons. It is shown that the group velocity of the wavepacket of torsitons is much higher than the typical speed of sound, because of the small mass of participating electrons compared to the atomic mass. For the same reason the maximum energy of the torsitons in cumulenes is as high as a few electronvolts, while the minimum possible energy is evaluated as a few hundred wavenumbers and this minimum is associated with asymmetry of zero point atomic vibrations. Molecular systems for experimental evaluation of the predictions are proposed.

  14. A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems

    Energy Technology Data Exchange (ETDEWEB)

    Raupach, Marc; Tonner, Ralf, E-mail: tonner@chemie.uni-marburg.de [Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße, 35032 Marburg (Germany)

    2015-05-21

    The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the bonding energy between two fragments (e.g., the adsorption energy of a molecule on a surface) into several well-defined terms: preparation, electrostatic, Pauli repulsion, and orbital relaxation energies. This is complemented by consideration of dispersion interactions via a pairwise scheme. One major extension toward a previous implementation [Philipsen and Baerends, J. Phys. Chem. B 110, 12470 (2006)] lies in the separate discussion of electrostatic and Pauli and the addition of a dispersion term. The pEDA presented here for an implementation based on atomic orbitals can handle restricted and unrestricted fragments for 0D to 3D systems considering periodic boundary conditions with and without the determination of fragment occupations. For the latter case, reciprocal space sampling is enabled. The new method gives comparable results to established schemes for molecular systems and shows good convergence with respect to the basis set (TZ2P), the integration accuracy, and k-space sampling. Four typical bonding scenarios for surface-adsorbate complexes were chosen to highlight the performance of the method representing insulating (CO on MgO(001)), metallic (H{sub 2} on M(001), M = Pd, Cu), and semiconducting (CO and C{sub 2}H{sub 2} on Si(001)) substrates. These examples cover diverse substrates as well as bonding scenarios ranging from weakly interacting to covalent (shared electron and donor acceptor) bonding. The results presented lend confidence that the pEDA will be a powerful tool for the analysis of surface-adsorbate bonding in the future, enabling the transfer of concepts like ionic and covalent bonding, donor-acceptor interaction, steric repulsion, and others to extended systems.

  15. Chemical reaction versus vibrational quenching in low energy collisions of vibrationally excited OH with O

    Energy Technology Data Exchange (ETDEWEB)

    Pradhan, G. B.; Juanes-Marcos, J. C.; Balakrishnan, N., E-mail: naduvala@unlv.nevada.edu [Department of Chemistry, University of Nevada Las Vegas, Las Vegas, Nevada 89154 (United States); Kendrick, Brian K. [Theoretical Division (T-1, MS B221), Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

    2013-11-21

    Quantum scattering calculations are reported for state-to-state vibrational relaxation and reactive scattering in O + OH(v = 2 − 3, j = 0) collisions on the electronically adiabatic ground state {sup 2}A′′ potential energy surface of the HO{sub 2} molecule. The time-independent Schrödinger equation in hyperspherical coordinates is solved to determine energy dependent probabilities and cross sections over collision energies ranging from ultracold to 0.35 eV and for total angular momentum quantum number J = 0. A J-shifting approximation is then used to compute initial state selected reactive rate coefficients in the temperature range T = 1 − 400 K. Results are found to be in reasonable agreement with available quasiclassical trajectory calculations. Results indicate that rate coefficients for O{sub 2} formation increase with increasing the OH vibrational level except at low and ultralow temperatures where OH(v = 0) exhibits a slightly different trend. It is found that vibrational relaxation of OH in v = 2 and v = 3 vibrational levels is dominated by a multi-quantum process.

  16. Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces.

    Science.gov (United States)

    Maeda, Satoshi; Harabuchi, Yu; Takagi, Makito; Taketsugu, Tetsuya; Morokuma, Keiji

    2016-10-01

    In this account, a technical overview of the artificial force induced reaction (AFIR) method is presented. The AFIR method is one of the automated reaction-path search methods developed by the authors, and has been applied extensively to a variety of chemical reactions, such as organocatalysis, organometallic catalysis, and photoreactions. There are two modes in the AFIR method, i.e., a multicomponent mode and a single-component mode. The former has been applied to bimolecular and multicomponent reactions and the latter to unimolecular isomerization and dissociation reactions. Five numerical examples are presented for an Aldol reaction, a Claisen rearrangement, a Co-catalyzed hydroformylation, a fullerene structure search, and a nonradiative decay path search in an electronically excited naphthalene molecule. Finally, possible applications of the AFIR method are discussed.

  17. Oxidants: Chemical Energy for Life on Mars and in the Outer Solar System

    Science.gov (United States)

    Schulze-Makuch, D.; Houtkooper, J.; Cooper, J.

    2007-12-01

    Redox gradients are essential for life as we know it. Strong oxidants to retain these gradients are produced in a variety of planetary environments by UV and ionizing radiation. Houtkooper and Schulze-Makuch (2007) previously suggested hydrogen peroxide as an essential biological ingredient for putative Martian life to adapt to the challenging near-surface conditions on the Red Planet. On Earth, adaptation and use of oxidants is widespread. Examples are microorganisms that use or produce oxidants, and the microbe Acetobacter peroxidans, which uses the decomposition of H2O2 as its major metabolic pathway. However, oxidants may also be critical biogenic components on outer Solar System objects of high astrobiological potential such as Europa and Enceladus. Exothermic reactivity of oxidants additionally contributes heat for habitable environments and acceleration of chemical processes potentially supporting life. Oxidation chemistry produces volatile gases and other detectable species that may be diagnostic of recent and ongoing biochemistry. More reduced chemical environments like the Titan atmosphere, and more isolated liquid water habitats like the deep-lying subsurface oceans of Ganymede and Callisto, may be astrobiologically impacted by externally driven inputs of oxidants over billions of years. Houtkooper, J.M. and Schulze-Makuch, D. (2007) A possible biogenic origin for hydrogen peroxide on Mars: the Viking results reinterpreted. Int. J. of Astrobiology 6: 147-152. Cooper, J. F., P. D. Cooper, E. C. Sittler, S. J. Sturner, A. M. Rymer, and M. E. Hill. Radiolytic gas-driven cryovolcanism in the outer solar system, J. Geophys. Res., in review.

  18. Chemical controls on fault behavior: weakening of serpentinite sheared against quartz-bearing rocks and its significance for fault creep in the San Andreas system

    Science.gov (United States)

    Moore, Diane E.; Lockner, David A.

    2013-01-01

    The serpentinized ultramafic rocks found in many plate-tectonic settings commonly are juxtaposed against crustal rocks along faults, and the chemical contrast between the rock types potentially could influence the mechanical behavior of such faults. To investigate this possibility, we conducted triaxial experiments under hydrothermal conditions (200-350°C), shearing serpentinite gouge between forcing blocks of granite or quartzite. In an ultramafic chemical environment, the coefficient of friction, µ, of lizardite and antigorite serpentinite is 0.5-0.6, and µ increases with increasing temperature over the tested range. However, when either lizardite or antigorite serpentinite is sheared against granite or quartzite, strength is reduced to µ ~ 0.3, with the greatest strength reductions at the highest temperatures (temperature weakening) and slowest shearing rates (velocity strengthening). The weakening is attributed to a solution-transfer process that is promoted by the enhanced solubility of serpentine in pore fluids whose chemistry has been modified by interaction with the quartzose wall rocks. The operation of this process will promote aseismic slip (creep) along serpentinite-bearing crustal faults at otherwise seismogenic depths. During short-term experiments serpentine minerals reprecipitate in low-stress areas, whereas in longer experiments new Mg-rich phyllosilicates crystallize in response to metasomatic exchanges across the serpentinite-crustal rock contact. Long-term shear of serpentinite against crustal rocks will cause the metasomatic mineral assemblages, which may include extremely weak minerals such as saponite or talc, to play an increasingly important role in the mechanical behavior of the fault. Our results may explain the distribution of creep on faults in the San Andreas system.

  19. Thermal stability and energy harvesting characteristics of Au nanorods: harsh environment chemical sensing

    Science.gov (United States)

    Karker, Nicholas; Dharmalingam, Gnanaprakash; Carpenter, Michael A.

    2015-05-01

    Monitoring the levels of polluting gases such as CO and NOx from high temperature (500°C and higher) combustion environments requires materials with high thermal stability and resilience that can withstand harsh oxidizing and reducing environments. Au nanorods (AuNRs) have shown potential in plasmonic gas sensing due to their catalytic activity, high oxidation stability, and absorbance sensitivity to changes in the surrounding environment. By using electron beam lithography, AuNR geometries can be patterned with tight control of the rod dimensions and spacings, allowing tunability of their optical properties. Methods such as NR encapsulation within an yttria-stabilized zirconia overcoat layer with subsequent annealing procedures will be shown to improve temperature stability within a simulated harsh environment. Since light sources and spectrometers are typically required to obtain optical measurements, integration is a major barrier for harsh environment sensing. Plasmonic sensing results will be presented where thermal energy is harvested by the AuNRs, which replaces the need for an external incident light source. Results from gas sensing experiments that utilize thermal energy harvesting are in good agreement with experiments which use an external incident light source. Principal component analysis results demonstrate that by selecting the most "active" wavelengths in a plasmonic band, the wavelength space can be reduced from hundreds of monitored wavelengths to just four, without loss of information about selectivity of the AuNRs. By combining thermal stability, the thermal energy harvesting capability, and the selectivity in gas detection (achieved through multivariate analysis), integration of plasmonic sensors into combustion environments can be greatly simplified.

  20. A chemical energy approach of avascular tumor growth: multiscale modeling and qualitative results.

    Science.gov (United States)

    Ampatzoglou, Pantelis; Dassios, George; Hadjinicolaou, Maria; Kourea, Helen P; Vrahatis, Michael N

    2015-01-01

    In the present manuscript we propose a lattice free multiscale model for avascular tumor growth that takes into account the biochemical environment, mitosis, necrosis, cellular signaling and cellular mechanics. This model extends analogous approaches by assuming a function that incorporates the biochemical energy level of the tumor cells and a mechanism that simulates the behavior of cancer stem cells. Numerical simulations of the model are used to investigate the morphology of the tumor at the avascular phase. The obtained results show similar characteristics with those observed in clinical data in the case of the Ductal Carcinoma In Situ (DCIS) of the breast.

  1. Development of linear free energy relationships for aqueous phase radical-involved chemical reactions.

    Science.gov (United States)

    Minakata, Daisuke; Mezyk, Stephen P; Jones, Jace W; Daws, Brittany R; Crittenden, John C

    2014-12-02

    Aqueous phase advanced oxidation processes (AOPs) produce hydroxyl radicals (HO•) which can completely oxidize electron rich organic compounds. The proper design and operation of AOPs require that we predict the formation and fate of the byproducts and their associated toxicity. Accordingly, there is a need to develop a first-principles kinetic model that can predict the dominant reaction pathways that potentially produce toxic byproducts. We have published some of our efforts on predicting the elementary reaction pathways and the HO• rate constants. Here we develop linear free energy relationships (LFERs) that predict the rate constants for aqueous phase radical reactions. The LFERs relate experimentally obtained kinetic rate constants to quantum mechanically calculated aqueous phase free energies of activation. The LFERs have been applied to 101 reactions, including (1) HO• addition to 15 aromatic compounds; (2) addition of molecular oxygen to 65 carbon-centered aliphatic and cyclohexadienyl radicals; (3) disproportionation of 10 peroxyl radicals, and (4) unimolecular decay of nine peroxyl radicals. The LFERs correlations predict the rate constants within a factor of 2 from the experimental values for HO• reactions and molecular oxygen addition, and a factor of 5 for peroxyl radical reactions. The LFERs and the elementary reaction pathways will enable us to predict the formation and initial fate of the byproducts in AOPs. Furthermore, our methodology can be applied to other environmental processes in which aqueous phase radical-involved reactions occur.

  2. Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin.

    Science.gov (United States)

    Suess, Christian J; Hirst, Jonathan D; Besley, Nicholas A

    2017-04-01

    The development of optical multidimensional spectroscopic techniques has opened up new possibilities for the study of biological processes. Recently, ultrafast two-dimensional ultraviolet spectroscopy experiments have determined the rates of tryptophan → heme electron transfer and excitation energy transfer for the two tryptophan residues in myoglobin (Consani et al., Science, 2013, 339, 1586). Here, we show that accurate prediction of these rates can be achieved using Marcus theory in conjunction with time-dependent density functional theory. Key intermediate residues between the donor and acceptor are identified, and in particular the residues Val68 and Ile75 play a critical role in calculations of the electron coupling matrix elements. Our calculations demonstrate how small changes in structure can have a large effect on the rates, and show that the different rates of electron transfer are dictated by the distance between the heme and tryptophan residues, while for excitation energy transfer the orientation of the tryptophan residues relative to the heme is important. © 2017 The Authors Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

  3. Effect of chemical heterogeneity of biodegradable polymers on surface energy: A static contact angle analysis of polyester model films.

    Science.gov (United States)

    Belibel, R; Avramoglou, T; Garcia, A; Barbaud, C; Mora, L

    2016-02-01

    Biodegradable and bioassimilable poly((R,S)-3,3 dimethylmalic acid) (PDMMLA) derivatives were synthesized and characterized in order to develop a new coating for coronary endoprosthesis enabling the reduction of restenosis. The PDMMLA was chemically modified to form different custom groups in its side chain. Three side groups were chosen: the hexyl group for its hydrophobic nature, the carboxylic acid and alcohol groups for their acid and neutral hydrophilic character, respectively. The sessile drop method was applied to characterize the wettability of biodegradable polymer film coatings. Surface energy and components were calculated. The van Oss approach helped reach not only the dispersive and polar acid-base components of surface energy but also acid and basic components. Surface topography was quantified by atomic force microscopy (AFM) and subnanometer average values of roughness (Ra) were obtained for all the analyzed surfaces. Thus, roughness was considered to have a negligible effect on wettability measurements. In contrast, heterogeneous surfaces had to be corrected by the Cassie-Baxter equation for copolymers (10/90, 20/80 and 30/70). The impact of this correction was quantified for all the wettability parameters. Very high relative corrections (%) were found, reaching 100% for energies and 30% for contact angles.

  4. 锅炉化学清洗过程监督的意义与要点%Significance and points of the monitoring in boiler chemical cleaning process

    Institute of Scientific and Technical Information of China (English)

    刘绍银; 李善风

    2011-01-01

    From the structural characteristics of the boiler equipment,cleaning results of evaluation methods,technical expertise,cleaning of the market factors,analysied the meaning of supervision of boiler chemical cleaning process;with the technical supervision of the whole process of thinking;and analysied the qualification and capacity,technical program,the temporary system,drug control,cleaning,process monitoring,cleaning outcome assessment,summary report of the technical aspects of monitoring points.%从锅炉设备结构特点、清洗结果评定方法、技术人员专业水平、清洗工作的市场因素等方面,分析了加强锅炉化学清洗的过程监督的意义;用全过程技术监督的思想,分析了资质与能力、技术方案、临时系统、药品控制、清洗过程监控、清洗结果评估、总结报告各环节技术监督的要点。

  5. Improving the accuracy of low level quantum chemical calculation for absorption energies: the genetic algorithm and neural network approach.

    Science.gov (United States)

    Gao, Ting; Shi, Li-Li; Li, Hai-Bin; Zhao, Shan-Shan; Li, Hui; Sun, Shi-Ling; Su, Zhong-Min; Lu, Ying-Hua

    2009-07-07

    The combination of genetic algorithm and back-propagation neural network correction approaches (GABP) has successfully improved the calculation accuracy of absorption energies. In this paper, the absorption energies of 160 organic molecules are corrected to test this method. Firstly, the GABP1 is introduced to determine the quantitative relationship between the experimental results and calculations obtained by using quantum chemical methods. After GABP1 correction, the root-mean-square (RMS) deviations of the calculated absorption energies reduce from 0.32, 0.95 and 0.46 eV to 0.14, 0.19 and 0.18 eV for B3LYP/6-31G(d), B3LYP/STO-3G and ZINDO methods, respectively. The corrected results of B3LYP/6-31G(d)-GABP1 are in good agreement with experimental results. Then, the GABP2 is introduced to determine the quantitative relationship between the results of B3LYP/6-31G(d)-GABP1 method and calculations of the low accuracy methods (B3LYP/STO-3G and ZINDO). After GABP2 correction, the RMS deviations of the calculated absorption energies reduce to 0.20 and 0.19 eV for B3LYP/STO-3G and ZINDO methods, respectively. The results show that the RMS deviations after GABP1 and GABP2 correction are similar for B3LYP/STO-3G and ZINDO methods. Thus, the B3LYP/6-31G(d)-GABP1 is a better method to predict absorption energies and can be used as the approximation of experimental results where the experimental results are unknown or uncertain by experimental method. This method may be used for predicting absorption energies of larger organic molecules that are unavailable by experimental methods and by high-accuracy theoretical methods with larger basis sets. The performance of this method was demonstrated by application to the absorption energy of the aldehyde carbazole precursor.

  6. The origin of the chemical profiles of fungal symbionts and their significance for nestmate recognition in Acromyrmex leaf-cutting ants

    DEFF Research Database (Denmark)

    Richard, Freddie-Jeanne; Poulsen, Michael; Hefetz, Abraham;

    2007-01-01

    Cuticular hydrocarbon profiles are essential for nestmate recognition in insect societies, and quantitative variation in these recognition cues is both environmentally and genetically determined. Environmental cues are normally derived from food or nest material, but an exceptional situation may...... significantly with amides, aldehydes, and methyl esters contributing to the correlations, but acetates, alkanes, and formates being unrelated to genetic variation among symbionts. We show experimentally that workers that are previously exposed to and fed with the fungal symbiont of another colony are met...

  7. Revision and extension of Eco-LCA metrics for sustainability assessment of the energy and chemical processes.

    Science.gov (United States)

    Yang, Shiying; Yang, Siyu; Kraslawski, Andrzej; Qian, Yu

    2013-12-17

    Ecologically based life cycle assessment (Eco-LCA) is an appealing approach for the evaluation of resources utilization and environmental impacts of the process industries from an ecological scale. However, the aggregated metrics of Eco-LCA suffer from some drawbacks: the environmental impact metric has limited applicability; the resource utilization metric ignores indirect consumption; the renewability metric fails to address the quantitative distinction of resources availability; the productivity metric seems self-contradictory. In this paper, the existing Eco-LCA metrics are revised and extended for sustainability assessment of the energy and chemical processes. A new Eco-LCA metrics system is proposed, including four independent dimensions: environmental impact, resource utilization, resource availability, and economic effectiveness. An illustrative example of comparing assessment between a gas boiler and a solar boiler process provides insight into the features of the proposed approach.

  8. Micro energy-dispersive X-ray fluoresence mapping of enamel and dental materials after chemical erosion.

    Science.gov (United States)

    Soares, Luís Eduardo Silva; de Oliveira, Rodrigo; Nahórny, Sídnei; Santo, Ana Maria do Espírito; Martin, Airton Abrahão

    2012-10-01

    Energy-dispersive X-ray fluorescence was employed to test the hypothesis that beverage consumption or mouthwash utilization will change the chemical properties of dental materials and enamel mineral content. Bovine enamel samples (n = 45) each received two cavity preparations (n = 90), each pair filled with one of three dental materials (R: nanofilled composite resin; GIC: glass-ionomer cement; RMGIC: resin-modified GIC). Furthermore, they were treated with three different solutions (S: saliva; E: erosion/Pepsi Twist®; or EM: erosion+mouthwash/Colgate Plax®). It was found that mineral loss in enamel was greater in GICE samples than in RE > RMGICE > RMGICEM > REM > GICEM. An increased percentage of Zr was found in REM indicating organic matrix degradation. Dental materials tested (R, GIC, and RMGIC) were not able to protect adjacent enamel from acid erosion by the soft drink tested. The use of mouthwash promoted protection of enamel after erosion by the soft drink. To avoid chemical dissolution by mouthwashes, protection by resin composites with surface sealants is recommended.

  9. NMR chemical shift as analytical derivative of the Helmholtz free energy

    CERN Document Server

    Heuvel, Willem Van den

    2012-01-01

    We present a theory for the temperature-dependent nuclear magnetic shielding tensor of molecules with arbitrary electronic structure. The theory is a generalization of Ramsey's theory for closed-shell molecules. The shielding tensor is defined as a second derivative of the Helmholtz free energy of the electron system in equilibrium with the applied magnetic field and the nuclear magnetic moments. This derivative is analytically evaluated and expressed as a sum over states formula. Special consideration is given to a system with an isolated degenerate ground state for which the size of the degeneracy and the composition of the wave functions are arbitrary. In this case the paramagnetic part of the shielding tensor is expressed in terms of the $g$ and $A$ tensors of the EPR spin Hamiltonian of the degenerate state. As an illustration of the proposed theory, we provide an explicit formula for the paramagnetic shift of the central lanthanide ion in endofullerenes Ln@C$_{60}$, with Ln=Ce$^{3+}$, Nd$^{3+}$, Sm$^{3+...

  10. NMR chemical shift as analytical derivative of the Helmholtz free energy.

    Science.gov (United States)

    Van den Heuvel, Willem; Soncini, Alessandro

    2013-02-07

    We present a theory for the temperature-dependent nuclear magnetic shielding tensor of molecules with arbitrary electronic structure. The theory is a generalization of Ramsey's theory for closed-shell molecules. The shielding tensor is defined as a second derivative of the Helmholtz free energy of the electron system in equilibrium with the applied magnetic field and the nuclear magnetic moments. This derivative is analytically evaluated and expressed as a sum over states formula. Special consideration is given to a system with an isolated degenerate ground state for which the size of the degeneracy and the composition of the wave functions are arbitrary. In this case, the paramagnetic part of the shielding tensor is expressed in terms of the g and A tensors of the electron paramagnetic resonance spin Hamiltonian of the degenerate state. As an illustration of the proposed theory, we provide an explicit formula for the paramagnetic shift of the central lanthanide ion in endofullerenes Ln@C(60), with Ln = Ce(3+), Nd(3+), Sm(3+), Dy(3+), Er(3+), and Yb(3+), where the ground state can be a strongly spin-orbit coupled icosahedral sextet for which the paramagnetic shift cannot be described by previous theories.

  11. Getting nanometric MoO{sub 3} through chemical synthesis and high energy milling

    Energy Technology Data Exchange (ETDEWEB)

    Santos-Beltrán, M. [Centro de Investigación en Materiales Avanzados (CIMAV), Laboratorio Nacional de Nanotecnología, Miguel de Cervantes No. 120, C.P. 31136 Chihuahua, Chih. (Mexico); Paraguay-Delgado, F., E-mail: francisco.paraguay@cimav.edu.mx [Centro de Investigación en Materiales Avanzados (CIMAV), Laboratorio Nacional de Nanotecnología, Miguel de Cervantes No. 120, C.P. 31136 Chihuahua, Chih. (Mexico); Santos-Beltrán, A. [Universidad Tecnológica de Chihuahua Sur, Km. 3 Carretera Chihuahua a Aldama s/n, C.P. 31050 Chihuahua, Chih. (Mexico); Fuentes, L. [Centro de Investigación en Materiales Avanzados (CIMAV), Laboratorio Nacional de Nanotecnología, Miguel de Cervantes No. 120, C.P. 31136 Chihuahua, Chih. (Mexico)

    2015-11-05

    The effects of high energy mechanical milling (HEMM) were studied on the microstructure and optical properties of MoO{sub 3} for hexagonal and orthorhombic phases. Employing HEMM was possible change particle size as a function of mechanical milling time, as well as the small quantity transformation percentage from hexagonal to orthorhombic phase. The relationship between microstrain and optical properties generated was studied. The electronic structures were calculated using the Density Functional Theory (DFT); to determinate partial density of state (PDOS). Band gap structure calculations show a good correlation between experimental and simulated data. The approximated values of microstrain, particle size, lattice parameters and oxygen vacancies were obtained employing the Rietveld refinement of X-ray diffraction patterns. Samples were characterized by electron microscopy techniques, surface area analysis (BET), thermal-gravimetric analysis (TGA), differential scanning calorimetry (DSC) and ultraviolet–visible spectroscopy (UV–Vis). It was possible, obtain particles with size below 40 nm by 30 min milling. - Graphical abstract: Orthorhombic phase, SEM image, SAED before milling, milling NPs, Particle size and band gap variation by milling time. - Highlights: • MoO{sub 3} with hexagonal and orthorhombic structures was synthesized selectively. • By milling short time (30 m), it was possible get 40 nm diameter particles. • The band gap decrease for nanoparticles, then corroborated by simulation. • MoO{sub 3} nanoparticles get high surface area for new technologic applications.

  12. Significant Collisions

    Institute of Scientific and Technical Information of China (English)

    YIN PUMIN

    2010-01-01

    @@ Two beams of subatomic particles,called hadrons, either protons or lead ions, successfully collided at the record-high energy level of 7 tril-lion electron volts, inside the Large Hadron Collider (LHC), the world's largest and most powerful particle accelerator, on March 30, 2010, as part of an experiment aimed at uncovering the origins of the universe.

  13. Low-energy and chemical-free activation of pyrolytic tire char and its adsorption characteristics.

    Science.gov (United States)

    Quek, Augustine; Balasubramanian, Rajasekhar

    2009-06-01

    It is generally known that the solid char obtained from pyrolysis of scrap rubber tires can be used as an adsorbent for several applications such as wastewater treatment. In this study, scrap tires were first pyrolyzed under nitrogen (N2) or carbon dioxide (CO2) gas under various temperatures to produce char. The char was activated in situ by post-pyrolysis oxygenation (PPO) at different temperature ranges as soon as the pyrolysis process was completed. Elemental and spectroscopic analyses showed significant zinc content in the char after PPO. Batch-mode removal of aqueous copper (Cu) using the chars revealed that, for N2 and CO2, the optimum condition for pyrolysis was at 550 degrees C and for activation was from 550 to 250 degrees C. Although CO2-pyrolyzed char had lower Cu and lead (Pb) removal than N2-pyrolyzed char, it had higher char yields. For both N2- and CO2-pyrolyzed char, activation with PPO improved their heavy metal removal efficiencies significantly compared with unactivated char. PPO chars had much faster removal rates and higher Cu removal compared with both pyrolyzed, unactivated char and commercial activated carbons.

  14. Wind Energy

    Energy Technology Data Exchange (ETDEWEB)

    Ganley, Jason; Zhang, Jie; Hodge, Bri-Mathias

    2016-03-15

    Wind energy is a variable and uncertain renewable resource that has long been used to produce mechanical work, and has developed into a large producer of global electricity needs. As renewable sources of energy and feedstocks become more important globally to produce sustainable products, many different processes have started adopting wind power as an energy source. Many times this is through a conversion to hydrogen through electrolysis that allows for a more continuous process input. Other important pathways include methanol and ammonia. As the demand for sustainable products and production pathways increases, and wind power capital costs decrease, the role of wind power in chemical and energy production seems poised to increase significantly.

  15. Evaluation of the potential for using old-field vegetation as an energy feedstock: Biomass yield, chemical composition, environmental concerns, and economics

    Energy Technology Data Exchange (ETDEWEB)

    Johnston, J.W. Jr.

    1990-07-01

    The major focus of current research on production of biomass for use as energy feedstock involves selection of species and genotypes best suited for specific regions of the United States and development of crop management techniques that maximize biomass productivity while minimizing environmental impacts and economic costs. The two experimental sites, and abandoned soybean field (AS) and an abandoned pasture (AP) were studied. At the AS site, the effects of two harvest frequencies (1 or 2 harvests annually), two nitrogen fertilizer treatments (1 or 2 harvests annually), two nitrogen fertilizer treatments (0 or 87 kg{center dot}ha{sup {minus}1}{center dot}yr{sup {minus}1}), and two phosphorous fertilizer treatments (0 or 111 kg{center dot}ha{sup {minus}1}{center dot}yr{sup {minus}1}) were determined. At the AP site, the effects of two harvest treatments (1 or 2 harvests annually), two fertilizer treatments (56:56:135 kg of N:P:K{center dot}ha{sup {minus}1}{center dot}yr{sup {minus}1}), and two lime treatments (0 or 4600 kg{center dot}ha{sup {minus}1}{center dot}yr{sup {minus}1}) were determined. At both sites, treatments were arranged in a randomized complete block 2 {times} 2 {times} 2 factorial experiment. The results of this research indicated that old-field vegetation is: (1) sufficiently productive to provide significant quantities of energy feedstock; (2) chemically suitable as an energy feedstock; (3) environmentally benign with respect to impacts related to soil erosion and nutrient depletion; (4) relatively unresponsive to fertilizer and lime inputs; and (5) economically competitive with other biomass energy feedstock candidates. 38 refs., 8 figs., 68 tabs.

  16. Studies on chemical composition and energy transformation in river Ganga at Kanpur and Varanasi due to environmental degradation.

    Science.gov (United States)

    Kumar, Amit; Jaiswal, Dolly; Watal, Geeta

    2009-05-01

    Impact of effluents discharged in Ganga through various sources on chemical composition, energy transformation rate and level of heavy metals was studied at Kanpur and Varanasi. The effluents were found to be nil in oxygen with acidic in oxygen with acidic to neutral pH (6.8-7.0) and having very high values of free CO2 (40-68 mg l(-1)), alkalinity (300.0-412.0 mg l(-1)), conductance (1082.0-1824.0 micromhos), total dissolved solids (542.0-912.0 mg l(-1)), hardness (228.0-330.0 mg l(-1)), chloride (42.0-60.0 mg l(-1)), organic matter (8.4-18.2 mg l(-1)) and BOD load (98.0-248.0 mg l(-1)). The heavy metals Cu, Cr, Cd, Pb and Zn were also quite high in the effluents (48.6-78.4, 54.0-84.6, 9.8-12.4, 72.4-84.0 and 148.6-284.0 microg l(-1) respectively). The discharged effluents induced severe reduction in oxygen (av. 0.82-3.4 mg l(-1)) and sharp increase in the level of free CO2 (av. 10.8-24.8 mg l(-1)), alkalinity (182.4-288.4 mg l(-1)), conductance (480.0- 628.0 mmhos), total dissolved solids (254.0-315.0 mg l(-1)), hardness (170.0-259.0 mg l(-1)), chloride (36.0-52.0 mg l(-1)), organic matter (4.8-6.8 mg l(-1)) and BOD load (36.4-58.4 mg l(-1)) at the discharge point (OF zones) from their comparatively much lower values before discharge (AOF zone). The rate of energy transformation and photosynthetic efficiency also reduced considerably at the discharge point (av. 1060-2101 calm(-2)day(-1) and 0.09-0.18%) from high values before discharged point (av. 4045-4733 calm(-2)day(-1) and 0.34-0.42%). The level of Cu, Cr, Cd, Pb and Zn also showed higher values at the discharged point (20.4-38.0, 22.4-54.8, 5.2-7.8, 30.8-72.0 and 64.8-120.8 microg l(-1) respectively). Considerable improvement was observed below the discharge (BOF zone). Comparison with earlier observation revealed that the magnitude of impact has reduced considerably after the regulation in the discharge both in he respect of chemical composition and energy transformation rates.

  17. Chemical Composition of the Essential Oil and Diethyl Ether Extract of Trinia glauca (L.) Dumort. (Apiaceae) and the Chemotaxonomic Significance of 5-O-Methylvisamminol.

    Science.gov (United States)

    Radulović, Niko S; Đorđević, Miljana R; Dekić, Milan S; Blagojević, Polina D

    2016-04-01

    Analyses by GC, GC/MS, and NMR spectroscopy (1D- and 2D-experiments) of the essential oil and Et2O extract of Trinia glauca (L.) Dumort. (Apiaceae) aerial parts allowed a successful identification of 220 constituents, in total. The major identified compounds of the essential oil were (Z)-falcarinol (10.6%), bicyclogermacrene (8.0%), germacrene D (7.4%), δ-cadinene (4.3%), and β-caryophyllene (3.2%), whereas (Z)-falcarinol (47.2%), nonacosane (7.4%), and 5-O-methylvisamminol (4.0%) were the dominant constituents of the extract of T. glauca. One significant difference between the compositions of the herein and the previously analyzed T. glauca essential oils (only two reports) was noted. (Z)-Falcarinol was the major constituent in our case, whereas germacrene D (14.4 and 19.6%) was the major component of the previously studied oils. Possible explanations for this discrepancy were discussed. 5-O-Methylvisamminol, a (furo)chromone identified in the extract of T. glauca, has a limited occurrence in the plant kingdom and is a possible excellent chemotaxonomic marker (family and/or subfamily level) for Apiaceae.

  18. Chemically activated reactions on the C7H5 energy surface: propargyl + diacetylene, i-C5H3 + acetylene, and n-C5H3 + acetylene.

    Science.gov (United States)

    da Silva, Gabriel; Trevitt, Adam J

    2011-05-21

    This study uses computational chemistry and statistical reaction rate theory to investigate the chemically activated reaction of diacetylene (butadiyne, C(4)H(2)) with the propargyl radical (C˙H(2)CCH) and the reaction of acetylene (C(2)H(2)) with the i-C(5)H(3) (CH(2)CCCC˙H) and n-C(5)H(3) (CHCC˙HCCH) radicals. A detailed G3SX-level C(7)H(5) energy surface demonstrates that the C(3)H(3) + C(4)H(2) and C(5)H(3) + C(2)H(2) addition reactions proceed with moderate barriers, on the order of 10 to 15 kcal mol(-1), and form activated open-chain C(7)H(5) species that can isomerize to the fulvenallenyl radical with the highest barrier still significantly below the entrance channel energy. Higher-energy pathways are available leading to other C(7)H(5) isomers and to a number of C(7)H(4) species + H. Rate constants in the large multiple-well (15) multiple-channel (30) chemically activated system are obtained from a stochastic solution of the one-dimensional master equation, with RRKM theory for microcanonical rate constants. The dominant products of the C(4)H(2) + C(3)H(3) reaction at combustion-relevant temperatures and pressures are i-C(5)H(3) + C(2)H(2) and CH(2)CCHCCCCH + H, along with several quenched C(7)H(5) intermediate species below 1500 K. The major products in the n-C(5)H(3) + C(2)H(2) reaction are i-C(5)H(3) + C(2)H(2) and a number of C(7)H(4) species + H, with C(7)H(5) radical stabilization at lower temperatures. The i-C(5)H(3) + C(2)H(2) reaction predominantly leads to C(7)H(4) + H and to stabilized C(7)H(5) products. The title reactions may play an important role in polycyclic aromatic hydrocarbon (PAH) formation in combustion systems. The C(7)H(5) potential energy surface developed here also provides insight into several other important reacting gas-phase systems relevant to combustion and astrochemistry, including C(2)H + the C(3)H(4) isomers propyne and allene, benzyne + CH, benzene + C((3)P), and C(7)H(5) radical decomposition, for which some

  19. Technology for Increasing Geothermal Energy Productivity. Computer Models to Characterize the Chemical Interactions of Goethermal Fluids and Injectates with Reservoir Rocks, Wells, Surface Equiptment

    Energy Technology Data Exchange (ETDEWEB)

    Nancy Moller Weare

    2006-07-25

    This final report describes the results of a research program we carried out over a five-year (3/1999-9/2004) period with funding from a Department of Energy geothermal FDP grant (DE-FG07-99ID13745) and from other agencies. The goal of research projects in this program were to develop modeling technologies that can increase the understanding of geothermal reservoir chemistry and chemistry-related energy production processes. The ability of computer models to handle many chemical variables and complex interactions makes them an essential tool for building a fundamental understanding of a wide variety of complex geothermal resource and production chemistry. With careful choice of methodology and parameterization, research objectives were to show that chemical models can correctly simulate behavior for the ranges of fluid compositions, formation minerals, temperature and pressure associated with present and near future geothermal systems as well as for the very high PT chemistry of deep resources that is intractable with traditional experimental methods. Our research results successfully met these objectives. We demonstrated that advances in physical chemistry theory can be used to accurately describe the thermodynamics of solid-liquid-gas systems via their free energies for wide ranges of composition (X), temperature and pressure. Eight articles on this work were published in peer-reviewed journals and in conference proceedings. Four are in preparation. Our work has been presented at many workshops and conferences. We also considerably improved our interactive web site (geotherm.ucsd.edu), which was in preliminary form prior to the grant. This site, which includes several model codes treating different XPT conditions, is an effective means to transfer our technologies and is used by the geothermal community and other researchers worldwide. Our models have wide application to many energy related and other important problems (e.g., scaling prediction in petroleum

  20. Unveiling the chemical and morphological features of Sb:SnO{sub 2} nanocrystals by the combined use of HRTEM and Ab Initio surface energy calculations

    Energy Technology Data Exchange (ETDEWEB)

    Stroppa, Daniel G.; Montoro, Luciano A.; Ramirez, Antonio J. [Brazilian Synchrotron Light Laboratory, Campinas, SP (Brazil); Beltran, Armando; Andres, Juan [Universitat Jaume I, Castellon de la Plana (Spain). Dept. de Quimica Fisica i Analitica; Conti, Tiago G.; Silva, Rafael O. da; Longo, Elson; Leite, Edson R. [Federal Univ. of Sao Carlos (UFSSCAR), SP (Brazil). Dept. of Chemistry

    2009-07-01

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

  1. Effect of ionic liquid pretreatment on the chemical composition, structure and enzymatic hydrolysis of energy cane bagasse.

    Science.gov (United States)

    Qiu, Zenghui; Aita, Giovanna M; Walker, Michelle S

    2012-08-01

    Ionic liquids (ILs) are promising solvents for the pretreatment of lignocellulose as they are thermally stable, environmentally friendly, recyclable, and have low volatility. This study evaluated the effect of 1-ethyl-3-methylimidazolium acetate ([EMIM][OAc]) for the pretreatment of energy cane bagasse in terms of biomass composition, structural changes and enzymatic digestibility. Energy cane bagasse was pretreated with [EMIM][OAc] (5% (w/w)) at 120 °C for 30 min followed by hydrolysis with commercially available enzymes, Spezyme CP and Novozyme 188. IL-treated energy cane bagasse resulted in significant lignin removal (32.0%) with slight glucan and xylan losses (8.8% and 14.0%, respectively), and exhibited a much higher enzymatic digestibility (87.0% and 64.3%) than untreated (5.5% and 2.8%) or water-treated (4.0% and 2.1%) energy cane bagasse in terms of both cellulose and hemicellulose digestibilities, respectively. The enhanced digestibilities of IL-treated biomass can be attributed to delignification and reduction of cellulose crystallinity as confirmed by FTIR and XRD analyses.

  2. Optical fiber chemical sensors with sol-gel derived nanomaterials for monitoring high temperature/high pressure reactions in clean energy technologies

    Science.gov (United States)

    Tao, Shiquan

    2010-04-01

    The development of sensor technologies for in situ, real time monitoring the high temperature/high pressure (HTP) chemical processes used in clean energy technologies is a tough challenge, due to the HTP, high dust and corrosive chemical environment of the reaction systems. A silica optical fiber is corrosive resistance, and can work in HTP conditions. This paper presents our effort in developing fiber optic sensors for in situ, real time monitoring the concentration of trace ammonia and hydrogen in high temperature gas samples. Preliminary test results illustrate the feasibility of using fiber optic sensor technologies for monitoring HTP processes for next generation energy industry.

  3. Thickness-Dependent Binding Energy Shift in Few-Layer MoS2 Grown by Chemical Vapor Deposition.

    Science.gov (United States)

    Lin, Yu-Kai; Chen, Ruei-San; Chou, Tsu-Chin; Lee, Yi-Hsin; Chen, Yang-Fang; Chen, Kuei-Hsien; Chen, Li-Chyong

    2016-08-31

    The thickness-dependent surface states of MoS2 thin films grown by the chemical vapor deposition process on the SiO2-Si substrates are investigated by X-ray photoelectron spectroscopy. Raman and high-resolution transmission electron microscopy suggest the thicknesses of MoS2 films to be ranging from 3 to 10 layers. Both the core levels and valence band edges of MoS2 shift downward ∼0.2 eV as the film thickness increases, which can be ascribed to the Fermi level variations resulting from the surface states and bulk defects. Grainy features observed from the atomic force microscopy topographies, and sulfur-vacancy-induced defect states illustrated at the valence band spectra imply the generation of surface states that causes the downward band bending at the n-type MoS2 surface. Bulk defects in thick MoS2 may also influence the Fermi level oppositely compared to the surface states. When Au contacts with our MoS2 thin films, the Fermi level downshifts and the binding energy reduces due to the hole-doping characteristics of Au and easy charge transfer from the surface defect sites of MoS2. The shift of the onset potentials in hydrogen evolution reaction and the evolution of charge-transfer resistances extracted from the impedance measurement also indicate the Fermi level varies with MoS2 film thickness. The tunable Fermi level and the high chemical stability make our MoS2 a potential catalyst. The observed thickness-dependent properties can also be applied to other transition-metal dichalcogenides (TMDs), and facilitates the development in the low-dimensional electronic devices and catalysts.

  4. Significance of dissolved methane in effluents of anaerobically treated low strength wastewater and potential for recovery as an energy product: A review

    Science.gov (United States)

    The need for energy efficient Domestic Wastewater (DWW) treatment is increasing annually with population growth and expanding global energy demand. Anaerobic treatment of low strength DWW produces methane which can be used to as an energy product. Temperature sensitivity, low rem...

  5. Low Cost Chemical Feedstocks Using an Improved and Energy Efficient Natural Gas Liquid (NGL) Removal Process, Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Meyer, Howard, S.; Lu, Yingzhong

    2012-08-10

    The overall objective of this project is to develop a new low-cost and energy efficient Natural Gas Liquid (NGL) recovery process - through a combination of theoretical, bench-scale and pilot-scale testing - so that it could be offered to the natural gas industry for commercialization. The new process, known as the IROA process, is based on U.S. patent No. 6,553,784, which if commercialized, has the potential of achieving substantial energy savings compared to currently used cryogenic technology. When successfully developed, this technology will benefit the petrochemical industry, which uses NGL as feedstocks, and will also benefit other chemical industries that utilize gas-liquid separation and distillation under similar operating conditions. Specific goals and objectives of the overall program include: (i) collecting relevant physical property and Vapor Liquid Equilibrium (VLE) data for the design and evaluation of the new technology, (ii) solving critical R&D issues including the identification of suitable dehydration and NGL absorbing solvents, inhibiting corrosion, and specifying proper packing structure and materials, (iii) designing, construction and operation of bench and pilot-scale units to verify design performance, (iv) computer simulation of the process using commercial software simulation platforms such as Aspen-Plus and HYSYS, and (v) preparation of a commercialization plan and identification of industrial partners that are interested in utilizing the new technology. NGL is a collective term for C2+ hydrocarbons present in the natural gas. Historically, the commercial value of the separated NGL components has been greater than the thermal value of these liquids in the gas. The revenue derived from extracting NGLs is crucial to ensuring the overall profitability of the domestic natural gas production industry and therefore of ensuring a secure and reliable supply in the 48 contiguous states. However, rising natural gas prices have dramatically reduced

  6. Non-Friedmann cosmology for the Local Universe, significance of the universal Hubble constant and short-distance indicators of dark energy

    CERN Document Server

    Chernin, A D; Baryshev, Y V; Chernin, Arthur D.; Teerikorpi, Pekka; Baryshev, Yurij V.

    2006-01-01

    Basing on the increasing evidence for the cosmological relevance of the local Hubble flow, we consider a simple analytical cosmological model for the Local Universe. This is a non-Friedmann model with a non-uniform static space-time. The major dynamical factor controlling the local expansion is the antigravity produced by the omnipresent and permanent dark energy of the cosmic vacuum (or the cosmological constant). The antigravity dominates at distances larger than 1-2 Mpc from the center of the Local Group. The model gives a natural explanation of the two key quantitative characteristics of the local expansion flow, which are the local Hubble constant and the velocity dispersion of the flow. The observed kinematical similarity of the local and global flows of expansion is clarified by the model. We demonstrate analytically the efficiency of the vacuum cooling mechanism that allows one to see the Hubble flow so close to the Local Group. Special significance is argued for the 'universal Hubble constant' H_V, d...

  7. Highly Efficient Deep Blue Organic Light-Emitting Diodes Based on Imidazole: Significantly Enhanced Performance by Effective Energy Transfer with Negligible Efficiency Roll-off.

    Science.gov (United States)

    Shan, Tong; Liu, Yulong; Tang, Xiangyang; Bai, Qing; Gao, Yu; Gao, Zhao; Li, Jinyu; Deng, Jian; Yang, Bing; Lu, Ping; Ma, Yuguang

    2016-10-10

    Great efforts have been devoted to develop efficient deep blue organic light-emitting diodes (OLEDs) materials meeting the standards of European Broadcasting Union (EBU) standard with Commission International de L'Eclairage (CIE) coordinates of (0.15, 0.06) for flat-panel displays and solid-state lightings. However, high-performanced deep blue OLEDs are still rare for applications. Herein, two efficient deep blue emitters, PIMNA and PyINA, are designed and synthesized by coupling naphthalene with phenanthreneimidazole and pyreneimidazole, respectively. The balanced ambipolar transporting natures of them are demonstrated by single-carrier devices. Their non-doped OLEDs show deep blue emissions with extremely small CIEy of 0.034 for PIMNA and 0.084 for PyINA, with negligible efficiency roll-off. To take advantage of high photoluminescence quantum efficiency of PIMNA and large fraction of singlet exciton formation of PyINA, doped devices are fabricated by dispersing PyINA into PIMNA, a significantly improved maximum external quantum efficiency (EQE) of 5.05% is obtained through very effective energy transfer with CIE coordinates of (0.156, 0.060), and the EQE remains 4.67% at 1000 cd m-2, which is among the best of deep blue OLEDs reported matching stringent EBU standard well.

  8. Quantitative proteomics reveals significant changes in cell shape and an energy shift after IPTG induction via an optimized SILAC approach for Escherichia coli.

    Science.gov (United States)

    Ping, Lingyan; Zhang, Heng; Zhai, Linhui; Dammer, Eric B; Duong, Duc M; Li, Ning; Yan, Zili; Wu, Junzhu; Xu, Ping

    2013-12-01

    Stable isotope labeling by amino acids in cell culture (SILAC) has been widely used in yeast, mammalian cells, and even some multicellular organisms. However, the lack of optimized SILAC media limits its application in Escherichia coli, the most commonly used model organism. We optimized SILACE medium (SILAC medium created in this study for E. coli) for nonauxotrophic E. coli with high growth speed and complete labeling efficiency of the whole proteome in 12 generations. We applied a swapped SILAC workflow and pure null experiment with the SILACE medium using E. coli BL21 (DE3) cells hosting a recombinant plasmid coding for glutathione-S-transferase (GST) and ubiquitin binding domain before and after isopropyl thiogalactoside (IPTG) induction. Finally, we identified 1251 proteins with a significant change in abundance. Pathway analysis suggested that cell growth and fissiparism were inhibited accompanied by the down-regulation of proteins related to energy and metabolism, cell division, and the cell cycle, resulting in the size and shape change of the induced cells. Taken together, the results confirm the development of SILACE medium suitable for efficient and complete labeling of E. coli cells and a data filtering strategy for SILAC-based quantitative proteomics studies of E. coli.

  9. Evaluation of the viability and energy metabolism of canine pancreas graft subjected to significant warm ischemia damage during preservation by UW solution cold storage method

    Institute of Scientific and Technical Information of China (English)

    Chun-Hui Yuan; Gui-Chen Li; He Zhang; Ying Cheng; Ning Zhao; Yong-Feng Liu

    2004-01-01

    AIM: To evaluate the viability and energy metabolism of long warm ischemically damaged pancreas during preservation by the UW solution cold storage method.METHODS: The pancreas grafts subjected to 30-120 min warm ischemia were preserved by the UW solution cold storage method for 24 h. The tissue concentrations of adenine nucleotides (AN) and adenosine triphosphate (ATP)and total adenine nucleotides (TAN) were determined by using high performance liquid chromatography (HPLC) and the viability of the pancreas graft was tested in the canine model of segmental pancreas autotransplantation.RESULTS: The functional success rates of pancreas grafts of groups after 30 min, 60 min, 90 min, 120 min of warm ischemia were 100%, 100%, 67.7%, 0%, respectively.There was an excellent correlation between the posttransplant viability and tissue concentration of ATP and TAN at the end of preservation.CONCLUSION: The UW solution cold storage method was effective for functional recovery of the pancreas suffering 60-min warm ischemia. The tissue concentration of ATP and TAN at the end of 24 h preservation by the UW solution cold storage method would predict the posttransplant outcome of pancreas graft subjected to significant warm ischemia.

  10. Chemical Industry Energy Saving and Emission Reduction Management%化工企业的节能减排管理

    Institute of Scientific and Technical Information of China (English)

    汪洋; 李文金; 杜建东

    2015-01-01

    The energy saving and emission reduction management should be a long-term strategic goals for chemical industry. Enterprise should encourage all the staffs participating actively in this management through internal promotion, training and variety of incentives. Through mass equilibrium analysis and cost analysis, the optimized direction and solve the emission issue from source could be fixed. By increasing automation controlling, the plant could also run more stability and reliability without more safety and environment incident happened. During the plant running and maintenance, we should continue to tap the potential benefits, standardize production management and catch all the details in order to do well for the energy saving and emission reduction management.%企业要做好节能减排管理,必须将其作为长期的战略目标,加强企业内部的宣传和培训,通过多种激励机制鼓励员工积极参与到节能减排管理中。生产装置要从源头进行节能减排,通过平衡分析和成本分析等手段,明确优化方向,通过提高装置运行的自动化程序,提高运行的稳定性和可靠性。在装置运行及停车检修过程中,不断挖掘潜在效益,规范生产管理,在细节上做好节能减排管理。

  11. Energy Technology Programs: program summaries for 1979

    Energy Technology Data Exchange (ETDEWEB)

    1979-12-01

    The Energy Technology Programs in the BNL Department of Energy and Environment cover a broad range of activities, namely: electrochemical research, chemical energy storage, chemical heat pumps, solar technology, fossil technology, catalytic systems development, space-conditioning technology, and technical support/program management. Summaries of the individual tasks associated with these activities along with publications, significant accomplishments, and program funding levels are presented.

  12. Evaluating Chemical Dispersant Efficacy In An Experimental Wave Tank: 1, Dispersant Effectiveness As A Function Of Energy Dissipation Rate

    Science.gov (United States)

    Numerous laboratory test systems have been developed for the comparison of efficacy between various chemical oil dispersant formulations. However, for the assessment of chemical dispersant effectiveness under realistic sea state, test protocols are required to produce hydrodynam...

  13. Chemical Composition, In vivo Digestibility and Metabolizable Energy Values of Caramba (Lolium multiflorum cv. caramba) Fresh, Silage and Hay

    Science.gov (United States)

    Özelçam, H.; Kırkpınar, F.; Tan, K.

    2015-01-01

    The experiment was conducted to determine nutritive values of caramba (Lolium multiflorum cv. caramba) fresh, silage and hay by in vivo and in vitro methods. There was a statistically significant difference (psilage (8.91%) and hay (6.35%). According to results of experiment, the crude fiber, neutral detergent fiber, acid detergent fiber (ADF), acid detergent lignin contents of the three forms of caramba varied between 30.22% to 35.06%, 57.41% to 63.70%, 35.32% to 43.29%, and 5.55% to 8.86% respectively. There were no significant differences between the three forms of caramba in digestibility of nutrients and in vivo metabolizable energy (ME) values (p>0.05). However, the highest MECN (ME was estimated using crude nutrients) and MEADF values were found in fresh caramba (psilage or hay is a good alternative source of forage for ruminants. PMID:26323399

  14. A chemical signal possibly related to physiology in fossil cells detected by energy dispersive X-ray microanalysis.

    Science.gov (United States)

    Wang, X

    2006-02-01

    Energy dispersive X-ray microanalysis (EDXMA) is a widely used tool employed to detect elemental composition and its spatial distribution in a sample without causing damage. Charcoalified cytoplasm is a new type of fossil material that came to people's attention only recently. In this paper, EDXMA is used for the first time to detect the spatial elemental distribution in charcoalified cytoplasm of two fossil plants that are more than 100 million years old. The results demonstrate certain elemental distribution patterns within charcoalified cytoplasm and the surrounding cell walls. Based on the results from cytological studies of extant material, the heterogeneous spatial elemental distribution within the charcoalified cytoplasm has the potential to be related to the maturation of cells, the presence of certain organelles, and the physiology of these organelles. This is the first chemical signal detected in cytoplasm residue that can possibly be related to plant physiology. This paves the way for further research on fossil cytoplasm, which will better our understanding on the physiology of fossil plants.

  15. Radiation thermo-chemical models of protoplanetary discs. III. Impact of inner rims on Spectral Energy Distributions

    CERN Document Server

    Thi, Wing-Fai; Kamp, Inga

    2010-01-01

    We study the hydrostatic density structure of the inner disc rim around HerbigAe stars using the thermo-chemical hydrostatic code ProDiMo. We compare the Spectral Energy Distributions (SEDs) and images from our hydrostatic disc models to that from prescribed density structure discs. The 2D continuum radiative transfer in ProDiMo includes isotropic scattering. The dust temperature is set by the condition of radiative equilibrium. In the thermal-decoupled case the gas temperature is governed by the balance between various heating and cooling processes. The gas and dust interact thermally via photoelectrons, radiatively, and via gas accommodation on grain surfaces. As a result, the gas is much hotter than in the thermo-coupled case, where the gas and dust temperatures are equal, reaching a few thousands K in the upper disc layers and making the inner rim higher. A physically motivated density drop at the inner radius ("soft-edge") results in rounded inner rims, which appear ring-like in near-infrared images. The...

  16. Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model.

    Science.gov (United States)

    Sellers, Michael S; Lísal, Martin; Brennan, John K

    2016-03-21

    We present an extension of various free-energy methodologies to determine the chemical potential of the solid and liquid phases of a fully-flexible molecule using classical simulation. The methods are applied to the Smith-Bharadwaj atomistic potential representation of cyclotrimethylene trinitramine (RDX), a well-studied energetic material, to accurately determine the solid and liquid phase Gibbs free energies, and the melting point (Tm). We outline an efficient technique to find the absolute chemical potential and melting point of a fully-flexible molecule using one set of simulations to compute the solid absolute chemical potential and one set of simulations to compute the solid-liquid free energy difference. With this combination, only a handful of simulations are needed, whereby the absolute quantities of the chemical potentials are obtained, for use in other property calculations, such as the characterization of crystal polymorphs or the determination of the entropy. Using the LAMMPS molecular simulator, the Frenkel and Ladd and pseudo-supercritical path techniques are adapted to generate 3rd order fits of the solid and liquid chemical potentials. Results yield the thermodynamic melting point Tm = 488.75 K at 1.0 atm. We also validate these calculations and compare this melting point to one obtained from a typical superheated simulation technique.

  17. A biological/chemical process for reduced waste and energy consumption, Caprolactam production: Phase 1, Select microorganisms and demonstrate feasibility. Final report

    Energy Technology Data Exchange (ETDEWEB)

    St.Martin, E.J.

    1995-08-01

    A novel biological/chemical process for converting cyclohexane into caprolactam was investigated. Microorganisms in a bioreactor would be used to convert cyclohexane into caprolactone followed by chemical synthesis of caprolactam using ammonia. The proposed bioprocess would be more energy efficient and reduce byproducts and wastes that are generated by the current chemical process. We have been successful in isolating from natural soil and water samples two microorganisms that can utilize cyclohexane as a sole source of carbon and energy for growth. These microorganisms were shown to have the correct metabolic intermediates and enzymes to convert cyclohexane into cyclohexanol, cyclohexanone and caprolactone. Genetic techniques to create and select for caprolactone hydrolase negative-mutants are being developed. These blocked-mutants will be used to convert cyclohexane into caprolactone but, because of the block, be unable to metabolize the caprolactone further and excrete it as a final end product.

  18. Triboelectric nanogenerators as new energy technology for self-powered systems and as active mechanical and chemical sensors.

    Science.gov (United States)

    Wang, Zhong Lin

    2013-11-26

    series, from polymer to metal and to fabric, the morphologies of their surfaces can be modified by physical techniques with the creation of pyramid-, square-, or hemisphere-based micro- or nanopatterns, which are effective for enhancing the contact area and possibly the triboelectrification. The surfaces of the materials can be functionalized chemically using various molecules, nanotubes, nanowires, or nanoparticles, in order to enhance the triboelectric effect. The contact materials can be composites, such as embedding nanoparticles in a polymer matrix, which may change not only the surface electrification but also the permittivity of the materials so that they can be effective for electrostatic induction. Therefore, there are numerous ways to enhance the performance of the TENG from the materials point of view. This gives an excellent opportunity for chemists and materials scientists to do extensive study both in the basic science and in practical applications. We anticipate that a better enhancement of the output power density will be achieved in the next few years. The TENG is possible not only for self-powered portable electronics but also as a new energy technology with potential to contribute to the world energy in the near future.

  19. Experimental analysis on filter press and energy consumption performance of diaphragm press drying device in chemical post-processing integrated equipment

    Directory of Open Access Journals (Sweden)

    Yin-Fa Zhu

    2016-03-01

    Full Text Available Higher efficiency, lower energy consumption and less pollution are become more and more important in chemical engineering. Post-process is one of the key parts for producing chemical productions. Thus, we develop a novel device, Chemical Post-Processing Integrated Equipment (CPPIE, which can deal with crystallization, filtration, washing and drying in the same tank by changing the position of it. Without the transfer during these processes, CPPIE have meaningful advantages compared to conventional devices. In this paper, the structure and the working procedure of CPPIE are introduced, and Diaphragm press drying device (DPDD in CPPIE is further described. Then, the experimental setup is arranged. Its drying and energy consumption performances are experimentally investigated. The performance of DPDD is analyzed experimentally with theory to validate it can meet the requirements of industrial applications. Furthermore, the energy consumption for the whole processes is calculated with experimental data. Compared to CPPIE without DPDD, CPPIE with DPDD has energy conservation about 25%. This work presents the feasibility of CPPIE, the advantage of DPDD for drying process with lower energy consumption, which can be referenced for designing similar integrated equipment.

  20. Integration of Biological, Physical/Chemical and Energy Efficient Systems in the CELSS Antarctic Analog: Performance of Prototype Systems and Issues for Life Support

    Science.gov (United States)

    Bubenheim, David L.; Flynn, Michael T.; Lamparter, Richard; Bates, Maynard; Kliss, Mark (Technical Monitor)

    1998-01-01

    The Controlled Ecological Life Support System (CELSS) Antarctic Analog Project (CAAP) is a joint endeavor between the National Science Foundation, Office of Polar Programs (NSF-OPP), and the National Aeronautics and Space Administration (NASA). The fundamental objective is to develop, deploy, and operate a testbed of advanced life support technologies at the Amundsen-Scott South Pole Station that enable the objectives of both the NSF and NASA. The functions of food production, water purification, and waste treatment, recycle, and reduction provided by CAAP will improve the quality of life for the South Pole inhabitants, reduce logistics dependence, enhance safety, and minimize environmental impacts associated with human presence on the polar plateau. Because of the analogous technical, scientific, and mission features with Planetary missions, such as a mission to Mars, CAAP provides NASA with a method for validating technologies and overall approaches to supporting humans. Prototype systems for waste treatment, water recycle, resource recovery and crop production are being evaluated in a testbed at Ames Research Center. The combined performance of these biological and physical/chemical systems as an integrated function in support of the human habitat will be discussed. Overall system performance will be emphasized. The effectiveness and efficiency of component technologies will be discussed in the context of energy and mass flow within the system and contribution to achieving a mass and energy conservative system. Critical to the discussion are interfaces with habitat functions outside of the closed-loop life support: the ability of the system to satisfy the life support requirements of the habitat and the ability to define input requirements. The significance of analog functions in relation to future Mars habitats will be discussed.

  1. Spectroscopic elucidation of energy transfer in hybrid inorganic-biological organisms for solar-to-chemical production.

    Science.gov (United States)

    Kornienko, Nikolay; Sakimoto, Kelsey K; Herlihy, David M; Nguyen, Son C; Alivisatos, A Paul; Harris, Charles B; Schwartzberg, Adam; Yang, Peidong

    2016-10-18

    The rise of inorganic-biological hybrid organisms for solar-to-chemical production has spurred mechanistic investigations into the dynamics of the biotic-abiotic interface to drive the development of next-generation systems. The model system, Moorella thermoacetica-cadmium sulfide (CdS), combines an inorganic semiconductor nanoparticle light harvester with an acetogenic bacterium to drive the photosynthetic reduction of CO2 to acetic acid with high efficiency. In this work, we report insights into this unique electrotrophic behavior and propose a charge-transfer mechanism from CdS to M. thermoacetica Transient absorption (TA) spectroscopy revealed that photoexcited electron transfer rates increase with increasing hydrogenase (H2ase) enzyme activity. On the same time scale as the TA spectroscopy, time-resolved infrared (TRIR) spectroscopy showed spectral changes in the 1,700-1,900-cm(-1) spectral region. The quantum efficiency of this system for photosynthetic acetic acid generation also increased with increasing H2ase activity and shorter carrier lifetimes when averaged over the first 24 h of photosynthesis. However, within the initial 3 h of photosynthesis, the rate followed an opposite trend: The bacteria with the lowest H2ase activity photosynthesized acetic acid the fastest. These results suggest a two-pathway mechanism: a high quantum efficiency charge-transfer pathway to H2ase generating H2 as a molecular intermediate that dominates at long time scales (24 h), and a direct energy-transducing enzymatic pathway responsible for acetic acid production at short time scales (3 h). This work represents a promising platform to utilize conventional spectroscopic methodology to extract insights from more complex biotic-abiotic hybrid systems.

  2. Solar light induced removal of arsenic from contaminated groundwater: the interplay of solar energy and chemical variables

    Energy Technology Data Exchange (ETDEWEB)

    Garcia, M.G.; D' Hiriart, J.; Giullitti, J.; Hidalgo, M. del V. [Universidad Nacional de Tucaman (Argentina). Centro de Investigaciones y Transferencia en Quimica Aplicada; Lin, H.; Custo, G.; Litter, M.I. [Comision Nacional de Energia Atomica, Buenos Aires (Argentina). Unidad de Actividad Quimica; Blesa, M.A. [Comision Nacional de Energia Atomica, Buenos Aires (Argentina). Unidad de Actividad Quimica; Universidad Nacional de General San Martin (Argentina)

    2004-11-01

    The removal of arsenic by solar oxidation in individual units (SORAS) is currently being explored as a possible economic and simple technology to treat groundwater in Bangladesh and India. Hydroarsenicism affects also large regions of America, especially Argentina, Chile, Mexico and Peru. In this paper, the efficiency of arsenic removal by solar oxidation coupled with precipitation of iron (hydr)oxide, was assessed under various experimental conditions, both on samples of synthetic water and of groundwater of the province of Tucuman (Argentina). The results demonstrate that the underlying chemistry is very complex, and the efficiency is affected often in unpredictable ways by changes in the chemical matrix, or by changes in the operative conditions. Oxides generated from ferrous salts are more efficient than solids formed by hydrolysis of Fe(III); alkalinity contents (bicarbonate) is also important to permit the adequate precipitation. Addition of small amounts of citric acid (lemon juice) is beneficial, but at larger concentrations the effect is negative, probably because of interference in the formation of the solid. The effect of solar irradiation is variable, depending on the other experimental conditions. Although it is possible to remove As partially without solar irradiation under certain special conditions, a procedure versatile enough to cope with waters of different compositions must be based in the use of solar energy. Light plays the role of accelerating the oxidation of As(III) to As(V), and also affects the nature of the solid and, hence, its sorptive properties. The rationale of the effect of light is therefore appreciably more complex than in the case of heterogeneous photocatalysis with TiO{sub 2}. (Author)

  3. NITRO-HYDROLYSIS: AN ENERGY EFFICIENT SOURCE REDUCTION AND CHEMICAL PRODUCTION PROCESS FOR WASTEWATER TREATMENT PLANT BIOSOLIDS

    Energy Technology Data Exchange (ETDEWEB)

    Klasson, KT

    2003-03-10

    The nitro-hydrolysis process has been demonstrated in the laboratory in batch tests on one municipal waste stream. This project was designed to take the next step toward commercialization for both industrial and municipal wastewater treatment facility (WWTF) by demonstrating the feasibility of the process on a small scale. In addition, a 1-lb/hr continuous treatment system was constructed at University of Tennessee to treat the Kuwahee WWTF (Knoxville, TN) sludge in future work. The nitro-hydrolysis work was conducted at University of Tennessee in the Chemical Engineering Department and the gas and liquid analysis were performed at Oak Ridge National Laboratory. Nitro-hydrolysis of sludge proved a very efficient way of reducing sludge volume, producing a treated solution which contained unreacted solids (probably inorganics such as sand and silt) that settled quickly. Formic acid was one of the main organic acid products of reaction when larger quantities of nitric acid were used in the nitrolysis. When less nitric acid was used formic acid was initially produced but was later consumed in the reactions. The other major organic acid produced was acetic acid which doubled in concentration during the reaction when larger quantities of nitric acid were used. Propionic acid and butyric acid were not produced or consumed in these experiments. It is projected that the commercial use of nitro-hydrolysis at municipal wastewater treatment plants alone would result in a total estimated energy savings of greater than 20 trillion Btu/yr. A net reduction of 415,000 metric tons of biosolids per year would be realized and an estimated annual cost reduction of $122M/yr.

  4. Significance of dissolved methane in effluents of anaerobically treated low strength wastewater and potential for recovery as an energy product: A review

    Data.gov (United States)

    U.S. Environmental Protection Agency — The data set includes estimations of energy required for processes related to the operation of Anaerobic Membrane Bioreactors. This dataset is associated with the...

  5. Physico-chemical property of rare earths-effects on the energy regulation of photosystem II in Arabidopsis thaliana.

    Science.gov (United States)

    Xiaoqing, Liu; Hao, Huang; Chao, Liu; Min, Zhou; Fashui, Hong

    2009-08-01

    Photosystem II (PSII) from Arabidopsis thaliana treated by lanthanum (La(3+)), cerium (Ce(3+)), and neodymium (Nd(3+)) were isolated to investigate the effects of 4f electron characteristics and alternation valence of rare earth elements (REEs) on PSII function regulation comparatively. Results showed that REE treatment could induce the generous expression of LhcII b in A. thaliana and increase the content of light-harvesting complex II and its trimer on the thylakoid membrane significantly. Meanwhile, the light absorption in the red and blue region and fluorescence quantum yield near 683 nm were obviously increased; oxygen evolution rate was greatly improved too, suggesting that REEs could enhance the efficiency of light absorption, regulate excitation energy distribution from photosystem I (PSI) to PSII, and thus increase the activity of photochemical reaction and oxygen evolution accordingly. The efficiency order of the four treatments was Ce(3+) > Nd(3+) > La(3+) > control.

  6. Best mix of primary energy resources by renewable energy and fossil fuel with CCS in view of security,stability and sustainability——A vision on hydrogen supply chain by organic chemical hydride method

    Institute of Scientific and Technical Information of China (English)

    Junichi; SAKAGUCHI

    2010-01-01

    The best mix scenario by renewable energy and fossil fuel with or without CCS(Carbon Dioxide Capture and Storage) would be a solution to compromise Greenhouse Gases emission issue caused by carbon dioxide(CO2),and depletion of crude oil and natural gas reserves.As fossil fuel with pre-combustion CCS means hydrogen manufacturing and also hydrogen can be produced via electrolysis with renewable energy,it is desirable to establish transportation and storage systems of hydrogen as a clean energy.In this paper a vision on Hydrogen Supply Chain by Organic Chemical Hydride(OCH) Method as well as comparison of CCS configuration are discussed.

  7. Effect of Rashba and Dresselhaus interactions on the energy spectrum, chemical potential, addition energy and spin-splitting in a many-electron parabolic GaAs quantum dot in a magnetic field

    Science.gov (United States)

    Kumar, D. Sanjeev; Mukhopadhyay, Soma; Chatterjee, Ashok

    2016-11-01

    The effect of electron-electron interaction and the Rashba and Dresselhaus spin-orbit interactions on the electronic properties of a many-electron system in a parabolically confined quantum dot placed in an external magnetic field is studied. With a simple and physically reasonable model potential for electron-electron interaction term, the problem is solved exactly to second-order in the spin-orbit coupling constants to obtain the energy spectrum, the chemical potential, addition energy and the spin-splitting energy.

  8. Energy

    CERN Document Server

    Robertson, William C

    2002-01-01

    Confounded by kinetic energy? Suspect that teaching about simple machines isn t really so simple? Exasperated by electricity? If you fear the study of energy is beyond you, this entertaining book will do more than introduce you to the topic. It will help you actually understand it. At the book s heart are easy-to-grasp explanations of energy basics work, kinetic energy, potential energy, and the transformation of energy and energy as it relates to simple machines, heat energy, temperature, and heat transfer. Irreverent author Bill Robertson suggests activities that bring the basic concepts of energy to life with common household objects. Each chapter ends with a summary and an applications section that uses practical examples such as roller coasters and home heating systems to explain energy transformations and convection cells. The final chapter brings together key concepts in an easy-to-grasp explanation of how electricity is generated. Energy is the second book in the Stop Faking It! series published by NS...

  9. Using Edge-Preserving Algorithm with Non-local Mean for Significantly Improved Image-Domain Material Decomposition in Dual Energy CT

    CERN Document Server

    Zhao, Wei; Xing, Lei; Xie, Yaoqin; Xiong, Guanglei; Elmore, Kimberly; Zhu, Jun; Wang, Luyao; Min, James K

    2016-01-01

    Increased noise is a general concern for dual-energy material decomposition. Here, we develop an image-domain material decomposition algorithm for dual-energy CT (DECT) by incorporating an edge-preserving filter into the Local HighlY constrained backPRojection Reconstruction (HYPR-LR) framework. With effective use of the non-local mean, the proposed algorithm, which is referred to as HYPR-NLM, reduces the noise in dual energy decomposition while preserving the accuracy of quantitative measurement and spatial resolution of the material-specific dual energy images. We demonstrate the noise reduction and resolution preservation of the algorithm with iodine concentrate numerical phantom by comparing the HYPR-NLM algorithm to the direct matrix inversion, HYPR-LR and iterative image-domain material decomposition (Iter-DECT). We also show the superior performance of the HYPR-NLM over the existing methods by using two sets of cardiac perfusing imaging data. The reference drawn from the comparison study includes: (1) ...

  10. Free Energy Minimization Calculation of Complex Chemical Equilibria. Reduction of Silicon Dioxide with Carbon at High Temperature.

    Science.gov (United States)

    Wai, C. M.; Hutchinson, S. G.

    1989-01-01

    Discusses the calculation of free energy in reactions between silicon dioxide and carbon. Describes several computer programs for calculating the free energy minimization and their uses in chemistry classrooms. Lists 16 references. (YP)

  11. Synthesis of alumina-α using chemical and activation energy por microwave; Sintese de alumina-α utilizando ativacao quimica e energia por microondas

    Energy Technology Data Exchange (ETDEWEB)

    Cartaxo, J.M.; Galdino, M.N.; Neves, G.A., E-mail: juliana@dema.ufcg.edu.br [Universidade Federal de Campina Grande (DEMA/UFCG), PB (Brazil). Unidade Academica de Engenharia de Materiais; Campos, L.F.A.; Menezes, R.R. [Universidade Federal da Paraiba (UFPB), PB (Brazil). Dept. de Engenharia de Materiais; Kiminami, R.H.G.A. [Universidade Federal de Sao Carlos (UFSC), SP (Brazil)

    2012-07-01

    With the great technological advances of alumina, this study aimed to synthesize the α-alumina and chemical activation using microwave energy from aluminum nitrate precursor. The synthesized powders were characterized by X-ray diffraction, thermal analysis (DTA and TGA) and surface area by BET. The chemical activation process was conducted by varying the concentration of the acid solution and exposure time of the material solution. The results proved the effectiveness of chemical activation by accelerating the synthesis process. The results of thermal analysis can observe the thermal decomposition temperature and the possible nucleation of new phases of alumina. The results of X-ray diffraction showed that the powders have the structure of α-alumina with specific areas ranging from 3 to 15m{sup 2}/g pore diameters between 190 to 485nm. (author)

  12. Entropy production in chemically non-equilibrium quark-gluon plasma created in central Pb+Pb collisions at LHC energies

    CERN Document Server

    Vovchenko, V; Satarov, L M; Mishustin, I N; Csernai, L P; Kisel, I; Stoecker, H

    2016-01-01

    We study the possibility that partonic matter produced at early stage of ultrarelativistic heavy-ion collisions is out of chemical equilibrium. It is assumed that initially this matter is mostly composed of gluons, but quarks and antiquarks are produced at later times. The dynamical evolution of partonic system is described by the Bjorken-like ideal hydrodynamics with a time dependent quark fugacity. The results of this model are compared with those obtained by assuming the complete chemical equilibrium of partons already at the initial stage. It is shown that in a chemically non-equilibrium scenario the entropy gradually increases, and about 25% of the total final entropy is generated during the hydrodynamic evolution of deconfined matter. We argue that the (anti)quark suppression included in this approach may be responsible for reduced (anti)baryon to meson ratios observed in heavy-ion collisions at LHC energies.

  13. Influence of Chemical Effect on the Kβ/Kα Intensity Ratios and Kβ Energy Shift of Co, Ni, Cu, and Zn Complexes

    Institute of Scientific and Technical Information of China (English)

    G. Apaydma, V. Ayhkg; Z. Biyiklioglu; E. Tirasoglu; H. Kantekin

    2008-01-01

    Chemical effects on the Kβ/Kα intensity ratios and ΔE energy differences for Co, Ni, Cu, and Zn complexes were investigated. The samples were excited by 59.5 keV γ-rays from a 241 Am annular radioactive source. K X-rays emitted by samples were counted by an Ultra-LEGe detector with a resolution of 150 eV at 5.9 keV. We observed the effects of different ligands on the Kβ/Kα intensity ratios and ΔE energy differences for Co, Ni, Cu, and Zn complexes. We tried to investigate chemical effects on central atoms using the behaviors of different ligands in these complexes. The experimental values of Kβ/Kα were compared with the theoretical and other experimental values of pure Co, Ni, Cu, and Zn.

  14. Exploring green catalysts for production of biofuels and value added chemicals for renewable and sustainable energy future

    Science.gov (United States)

    Budhi, Sridhar

    Porous silica have attracted significant attention in the past few decades due to their unique textural properties. They were extensively investigated for applications in catalysis, separation, environmental remediation and drug delivery. We have investigated the porous metal incorporated silica in the synthetic as well as catalytic perspectives. The synthesis of metal incorporated mesoporous silica via co-condensation such as SBA-15, KIT-5 are still challenging as it involves acidic synthetic route. Synthesis in high acidity conditions affects the incorporation of metal in silica due to high dissolution of metal precursors and breaking of metal oxygen and silica bond. The research presented here demonstrates an efficient way to incorporate metals by addition of diammonium hydrogen phosphate along with metal precursor during the synthesis. The incorporation efficiency has increased 2-3 times with this approach. Catalytic studies were performed to support our hypothesis. Such synthesized molybdenum incorporated mesoporous silica were investigated as catalyst for fast pyrolysis. When molydenum incorporated in silica was used as catalyst for fast pyrolysis of pine, it selectively produced furans (furan, methylfuran and dimethylfuran). Furans are considered value-added chemicals and can be used as a blendstock for diesel/jet grade fuel. The catalyst was very stable to harsh pyrolysis conditions and had a longer life before deactivation when compared with traditional zeolites. Further, this catalyst did not produce aromatic hydrocarbons in significant yields unlike zeolites. The origin of the furans was determined to be biopolymer cellulose and the selectivity for furans are attributed to low catalyst acidity. The effect of silica to alumina ratio (SAR) of beta-zeolite was investigated ranging to elucidate the relationship between the of number of acid sites on product speciation and catalyst deactivation on catalysts supplied by Johnson Matthey. The catalyst with low

  15. Evidence of Significant Energy Input in the Late Phase of a Solar Flare from NuSTAR X-Ray Observations

    Science.gov (United States)

    Kuhar, Matej; Krucker, Säm; Hannah, Iain G.; Glesener, Lindsay; Saint-Hilaire, Pascal; Grefenstette, Brian W.; Hudson, Hugh S.; White, Stephen M.; Smith, David M.; Marsh, Andrew J.; Wright, Paul J.; Boggs, Steven E.; Christensen, Finn E.; Craig, William W.; Hailey, Charles J.; Harrison, Fiona A.; Stern, Daniel; Zhang, William W.

    2017-01-01

    We present observations of the occulted active region AR 12222 during the third Nuclear Spectroscopic Telescope ARray (NuSTAR) solar campaign on 2014 December 11, with concurrent Solar Dynamics Observatory (SDO)/AIA and FOXSI-2 sounding rocket observations. The active region produced a medium-size solar flare 1 day before the observations, at ∼18 UT on 2014 December 10, with the post-flare loops still visible at the time of NuSTAR observations. The time evolution of the source emission in the SDO/AIA 335 Å channel reveals the characteristics of an extreme-ultraviolet late-phase event, caused by the continuous formation of new post-flare loops that arch higher and higher in the solar corona. The spectral fitting of NuSTAR observations yields an isothermal source, with temperature 3.8–4.6 MK, emission measure (0.3–1.8) × 1046 cm‑3, and density estimated at (2.5–6.0) × 108 cm‑3. The observed AIA fluxes are consistent with the derived NuSTAR temperature range, favoring temperature values in the range of 4.0–4.3 MK. By examining the post-flare loops’ cooling times and energy content, we estimate that at least 12 sets of post-flare loops were formed and subsequently cooled between the onset of the flare and NuSTAR observations, with their total thermal energy content an order of magnitude larger than the energy content at flare peak time. This indicates that the standard approach of using only the flare peak time to derive the total thermal energy content of a flare can lead to a large underestimation of its value.

  16. Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    DiLabio, Gino A., E-mail: Gino.DiLabio@nrc.ca [National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9 (Canada); Department of Chemistry, University of British Columbia, Okanagan, 3333 University Way, Kelowna, British Columbia V1V 1V7 (Canada); Koleini, Mohammad [National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9 (Canada); Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta T6G 2V4 (Canada)

    2014-05-14

    Dispersion-correcting potentials (DCPs) are atom-centered Gaussian functions that are applied in a manner that is similar to effective core potentials. Previous work on DCPs has focussed on their use as a simple means of improving the ability of conventional density-functional theory methods to predict the binding energies of noncovalently bonded molecular dimers. We show in this work that DCPs developed for use with the LC-ωPBE functional along with 6-31+G(2d,2p) basis sets are capable of simultaneously improving predicted noncovalent binding energies of van der Waals dimer complexes and covalent bond dissociation enthalpies in molecules. Specifically, the DCPs developed herein for the C, H, N, and O atoms provide binding energies for a set of 66 noncovalently bonded molecular dimers (the “S66” set) with a mean absolute error (MAE) of 0.21 kcal/mol, which represents an improvement of more than a factor of 10 over unadorned LC-ωPBE/6-31+G(2d,2p) and almost a factor of two improvement over LC-ωPBE/6-31+G(2d,2p) used in conjunction with the “D3” pairwise dispersion energy corrections. In addition, the DCPs reduce the MAE of calculated X-H and X-Y (X,Y = C, H, N, O) bond dissociation enthalpies for a set of 40 species from 3.2 kcal/mol obtained with unadorned LC-ωPBE/6-31+G(2d,2p) to 1.6 kcal/mol. Our findings demonstrate that broad improvements to the performance of DFT methods may be achievable through the use of DCPs.

  17. Trophic strategies in carnivorous fishes: their significance in energy transfer in the deep-sea benthic ecosystem (Meriadzek Terrace — Bay of Biscay)

    Science.gov (United States)

    Mahaut, Marie-Laure; Geistdoerfer, Patrick; Sibuet, Myriam

    Trophic relationships between fish species have been analyzed as a contribution to the construction of an energy transfer model between various groups in the benthic ecosystem of Meriadzek Terrace, located at 170 miles off the west French coast at a depth of 2100m. Attention was given to the carnivorous megafaunal compartment. The importance of the carnivore megafaunal biomass and its part in energy transfer is still unresolved. On the Meriadzek Terrace, numerous Chondrichthyes (sharks and chimeroids) were frequently observed from the manned submersible Cyana or by baited camera; their biomass appears to be exceptionally large. Results of a photographic survey conducted using the unmanned free vehicle Epaulard have given estimates of 22 per 10 4m 2 of teleost fishes (belonging to 8 different families and one suborder) but included no Chondrichthyes (except one specimen of Rajidae). From baited camera observations, however, we conclude that carcasses falling to the bottom on the Terrace are exploited only by selacians as the bait was never seen to be eaten by macrourids, morids or synaphobranchids although they always attended the baits before the arrival of large scavengers. Trophic specialization strategies occur in this deep-sea ecosystem and our further studies on the energy transfer model for the Meriadzek Terrace will differentiate between strategies exploiting two sources of organic input to the bottom environment: organic particles and large carcasses. In one case, carbon transfer is via the whole benthic food web in which each link is specified by size and trophic behaviour. This pathway ends in the carnivorous megafaunal compartment, which includes benthic fishes, consumers of the local epibenthic and sometimes inbenthic, macro- and megafauna. The second pathway originates with carcass falls, and carbon transfer is direct to the benthopelagic scavengers observed frequently at the Meriadzek Terrace.

  18. Energy

    Science.gov (United States)

    2003-01-01

    Canada, Britain, and Spain. We found that the energy industry is not in crisis ; however, U.S. government policies, laws, dollars, and even public...CEIMAT (Centro de Investagaciones Energeticas , Medioambeintales y Tecnologicas) Research and development Page 3 of 28ENERGY 8/10/04http://www.ndu.edu...meet an emerging national crisis (war), emergency (natural disaster), or major impact event (Y2K). Certain resources are generally critical to the

  19. Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy

    CERN Document Server

    Lan, Tran Nguyen; Zgid, Dominika

    2016-01-01

    We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We apply SEET to molecular examples where commonly our chosen subsystem is made out of a set of strongly correlated orbitals while the weakly correlated orbitals constitute an environment. Such a self-energy separation is very general and to make this procedure applicable to multiple systems a detailed and practical procedure for the evaluation of the system and environment self-energy is necessary. We list all the intricacies for one of the possible procedures while focusing our discussion on many practical implementation aspects such as the choice of best orbital basis, impurity solver, and many steps necessary to reach chemical accuracy. Finally, on a set of carefully chosen molecular examples, we demonstrate that SEET which is a controlled, systematically improvable Green's fu...

  20. Survey and discussion of models applicable to the transport and fate thrust area of the Department of Energy Chemical and Biological Nonproliferation Program

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-09-01

    The availability and easy production of toxic chemical and biological agents by domestic and international terrorists pose a serious threat to US national security, especially to civilian populations in and around urban areas. To address this threat, the Department of Energy (DOE) has established the Chemical and Biological Nonproliferation Program (CBNP) with the goal of focusing the DOE`s technical resources and expertise on capabilities to deny, deter, mitigate and respond to clandestine releases of chemical and biological agents. With the intent to build on DOE core competencies, the DOE has established six technology thrust areas within the CBNP Program: Biological Information Resources; Point Sensor Systems; Stand-off Detection; Transport and Fate; Decontamination; and Systems Analysis and Integration. The purpose of the Transport and Fate Thrust is to accurately predict the dispersion, concentration and ultimate fate of chemical and biological agents released into the urban and suburban environments and has two major goals: (1) to develop an integrated and validated state-of-the-art atmospheric transport and fate modeling capability for chemical and biological agent releases within the complex urban environment from the regional scale down to building and subway interiors, and (2) to apply this modeling capability in a broad range of simulation case studies of chemical and biological agent release scenarios in suburban, urban and confined (buildings and subways) environments and provide analysis for the incident response user community. Sections of this report discuss subway transport and fate models; buildings interior transport and fate modeling; models for flow and transport around buildings; and local-regional meteorology and dispersion models.

  1. Reviewing Some Crucial Concepts of Gibbs Energy in Chemical Equilibrium Using a Computer-Assisted, Guided-Problem-Solving Approach

    Science.gov (United States)

    Borge, Javier

    2015-01-01

    G, G°, ?rG, ?rG°, ?G, and ?G° are essential quantities to master the chemical equilibrium. Although the number of publications devoted to explaining these items is extremely high, it seems that they do not produce the desired effect because some articles and textbooks are still being written with some of these quantities that appear to be…

  2. Modulation of age-related changes in oxidative stress markers and energy status in the rat heart and hippocampus: a significant role for ozone therapy.

    Science.gov (United States)

    El-Sawalhi, Maha M; Darwish, Hebatallah A; Mausouf, Mohamed N; Shaheen, Amira A

    2013-08-01

    Oxidative stress emerges as a key player in the ageing process. Controlled ozone administration is known to promote an oxidative preconditioning or adaptation to oxidative stress. The present study investigated whether prophylactic ozone administration could interfere with the age-related changes in the heart and the hippocampus of rats. Four groups of rats, aged about 3 months old, were used. Group 1 (Prophylactic ozone group) received ozone/oxygen mixture by rectal insufflations (0.6 mg/kg) twice/week for the first 3 months, then once/week till the age of 15 months. Group 2 (Oxygen group) received oxygen as vehicle for ozone in a manner similar to group 1. Group 3 (Aged control group) was kept without any treatment until the age of 15 months. A fourth group of rats (Adult control group) was evaluated at 3 months of age to provide baseline data. Ozone alleviated age-associated redox state imbalance as evidenced by reduction of lipid and protein oxidation markers, lessening of lipofuscin deposition, restoration of glutathione levels in both tissues and normalization of glutathione peroxidase activity in the heart tissue. Ozone also mitigated age-associated energy failure in the heart and the hippocampus, improved cardiac cytosolic Ca(2+) homeostasis and restored the attenuated Na(+) , K(+) -ATPase activity in the hippocampus of aged rats. These data provide new evidence concerning the anti-ageing potential of prophylactic ozone administration.

  3. Anisotropy and chemical composition of ultra-high energy cosmic rays using arrival directions measured by the Pierre Auger Observatory

    Science.gov (United States)

    Pierre Auger Collaboration; Abreu, P.; Aglietta, M.; Ahn, E. J.; Albuquerque, I. F. M.; Allard, D.; Allekotte, I.; Allen, J.; Allison, P.; Alvarez Castillo, J.; Alvarez-Muñiz, J.; Ambrosio, M.; Aminaei, A.; Anchordoqui, L.; Andringa, S.; Antičić, T.; Anzalone, A.; Aramo, C.; Arganda, E.; Arqueros, F.; Asorey, H.; Assis, P.; Aublin, J.; Ave, M.; Avenier, M.; Avila, G.; Bäcker, T.; Balzer, M.; Barber, K. B.; Barbosa, A. F.; Bardenet, R.; Barroso, S. L. C.; Baughman, B.; Bäuml, J.; Beatty, J. J.; Becker, B. R.; Becker, K. H.; Bellétoile, A.; Bellido, J. A.; BenZvi, S.; Berat, C.; Bertou, X.; Biermann, P. L.; Billoir, P.; Blanco, F.; Blanco, M.; Bleve, C.; Blümer, H.; Boháčová, M.; Boncioli, D.; Bonifazi, C.; Bonino, R.; Borodai, N.; Brack, J.; Brogueira, P.; Brown, W. C.; Bruijn, R.; Buchholz, P.; Bueno, A.; Burton, R. E.; Caballero-Mora, K. S.; Caramete, L.; Caruso, R.; Castellina, A.; Catalano, O.; Cataldi, G.; Cazon, L.; Cester, R.; Chauvin, J.; Cheng, S. H.; Chiavassa, A.; Chinellato, J. A.; Chou, A.; Chudoba, J.; Clay, R. W.; Coluccia, M. R.; Conceição, R.; Contreras, F.; Cook, H.; Cooper, M. J.; Coppens, J.; Cordier, A.; Cotti, U.; Coutu, S.; Covault, C. E.; Creusot, A.; Criss, A.; Cronin, J.; Curutiu, A.; Dagoret-Campagne, S.; Dallier, R.; Dasso, S.; Daumiller, K.; Dawson, B. R.; de Almeida, R. M.; De Domenico, M.; De Donato, C.; de Jong, S. J.; De La Vega, G.; de Mello Junior, W. J. M.; de Mello Neto, J. R. T.; De Mitri, I.; de Souza, V.; de Vries, K. D.; Decerprit, G.; del Peral, L.; Deligny, O.; Dembinski, H.; Dhital, N.; Di Giulio, C.; Diaz, J. C.; Díaz Castro, M. L.; Diep, P. N.; Dobrigkeit, C.; Docters, W.; D'Olivo, J. C.; Dong, P. N.; Dorofeev, A.; dos Anjos, J. C.; Dova, M. T.; D'Urso, D.; Dutan, I.; Ebr, J.; Engel, R.; Erdmann, M.; Escobar, C. O.; Etchegoyen, A.; Facal San Luis, P.; Fajardo Tapia, I.; Falcke, H.; Farrar, G.; Fauth, A. C.; Fazzini, N.; Ferguson, A. P.; Ferrero, A.; Fick, B.; Filevich, A.; Filipčič, A.; Fliescher, S.; Fracchiolla, C. E.; Fraenkel, E. D.; Fröhlich, U.; Fuchs, B.; Gaior, R.; Gamarra, R. F.; Gambetta, S.; García, B.; García Gámez, D.; Garcia-Pinto, D.; Gascon, A.; Gemmeke, H.; Gesterling, K.; Ghia, P. L.; Giaccari, U.; Giller, M.; Glass, H.; Gold, M. S.; Golup, G.; Gomez Albarracin, F.; Gómez Berisso, M.; Gonçalves, P.; Gonzalez, D.; Gonzalez, J. G.; Gookin, B.; Góra, D.; Gorgi, A.; Gouffon, P.; Gozzini, S. R.; Grashorn, E.; Grebe, S.; Griffith, N.; Grigat, M.; Grillo, A. F.; Guardincerri, Y.; Guarino, F.; Guedes, G. P.; Guzman, A.; Hague, J. D.; Hansen, P.; Harari, D.; Harmsma, S.; Harton, J. L.; Haungs, A.; Hebbeker, T.; Heck, D.; Herve, A. E.; Hojvat, C.; Hollon, N.; Holmes, V. C.; Homola, P.; Hörandel, J. R.; Horneffer, A.; Hrabovský, M.; Huege, T.; Insolia, A.; Ionita, F.; Italiano, A.; Jarne, C.; Jiraskova, S.; Kadija, K.; Kampert, K. H.; Karhan, P.; Kasper, P.; Kégl, B.; Keilhauer, B.; Keivani, A.; Kelley, J. L.; Kemp, E.; Kieckhafer, R. M.; Klages, H. O.; Kleifges, M.; Kleinfeller, J.; Knapp, J.; Koang, D.-H.; Kotera, K.; Krohm, N.; Krömer, O.; Kruppke-Hansen, D.; Kuehn, F.; Kuempel, D.; Kulbartz, J. K.; Kunka, N.; La Rosa, G.; Lachaud, C.; Lautridou, P.; Leão, M. S. A. B.; Lebrun, D.; Lebrun, P.; Leigui de Oliveira, M. A.; Lemiere, A.; Letessier-Selvon, A.; Lhenry-Yvon, I.; Link, K.; López, R.; Lopez Aüera, A.; Louedec, K.; Lozano Bahilo, J.; Lucero, A.; Ludwig, M.; Lyberis, H.; Maccarone, M. C.; Macolino, C.; Maldera, S.; Mandat, D.; Mantsch, P.; Mariazzi, A. G.; Marin, J.; Marin, V.; Maris, I. C.; Marquez Falcon, H. R.; Marsella, G.; Martello, D.; Martin, L.; Martinez, H.; Martínez Bravo, O.; Mathes, H. J.; Matthews, J.; Matthews, J. A. J.; Matthiae, G.; Maurizio, D.; Mazur, P. O.; Medina-Tanco, G.; Melissas, M.; Melo, D.; Menichetti, E.; Menshikov, A.; Mertsch, P.; Meurer, C.; Mićanović, S.; Micheletti, M. I.; Miller, W.; Miramonti, L.; Mollerach, S.; Monasor, M.; Monnier Ragaigne, D.; Montanet, F.; Morales, B.; Morello, C.; Moreno, E.; Moreno, J. C.; Morris, C.; Mostafá, M.; Moura, C. A.; Mueller, S.; Muller, M. A.; Müller, G.; Münchmeyer, M.; Mussa, R.; Navarra, G.; Navarro, J. L.; Navas, S.; Necesal, P.; Nellen, L.; Nelles, A.; Nhung, P. T.; Niemietz, L.; Nierstenhoefer, N.; Nitz, D.; Nosek, D.; Nožka, L.; Nyklicek, M.; Oehlschläger, J.; Olinto, A.; Oliva, P.; Olmos-Gilbaja, V. M.; Ortiz, M.; Pacheco, N.; Pakk Selmi-Dei, D.; Palatka, M.; Pallotta, J.; Palmieri, N.; Parente, G.; Parizot, E.; Parra, A.; Parsons, R. D.; Pastor, S.; Paul, T.; Pech, M.; Pȩkala, J.; Pelayo, R.; Pepe, I. M.; Perrone, L.; Pesce, R.; Petermann, E.; Petrera, S.; Petrinca, P.; Petrolini, A.; Petrov, Y.; Petrovic, J.; Pfendner, C.; Phan, N.; Piegaia, R.; Pierog, T.; Pieroni, P.; Pimenta, M.; Pirronello, V.; Platino, M.; Ponce, V. H.; Pontz, M.; Privitera, P.; Prouza, M.; Quel, E. J.; Querchfeld, S.; Rautenberg, J.; Ravel, O.; Ravignani, D.; Revenu, B.; Ridky, J.; Riggi, S.; Risse, M.; Ristori, P.; Rivera, H.; Rizi, V.; Roberts, J.; Robledo, C.; Rodrigues de Carvalho, W.; Rodriguez, G.; Rodriguez Martino, J.; Rodriguez Rojo, J.; Rodriguez-Cabo, I.; Rodríguez-Frías, M. D.; Ros, G.; Rosado, J.; Rossler, T.; Roth, M.; Rouillé-d'Orfeuil, B.; Roulet, E.; Rovero, A. C.; Rühle, C.; Salamida, F.; Salazar, H.; Salina, G.; Sánchez, F.; Santander, M.; Santo, C. E.; Santos, E.; Santos, E. M.; Sarazin, F.; Sarkar, B.; Sarkar, S.; Sato, R.; Scharf, N.; Scherini, V.; Schieler, H.; Schiffer, P.; Schmidt, A.; Schmidt, F.; Schmidt, T.; Scholten, O.; Schoorlemmer, H.; Schovancova, J.; Schovánek, P.; Schöder, F.; Schulte, S.; Schuster, D.; Sciutto, S. J.; Scuderi, M.; Segreto, A.; Settimo, M.; Shadkam, A.; Shellard, R. C.; Sidelnik, I.; Sigl, G.; Silva Lopez, H. H.; Śmiałkowski, A.; Šmída, R.; Snow, G. R.; Sommers, P.; Sorokin, J.; Spinka, H.; Squartini, R.; Stapleton, J.; Stasielak, J.; Stephan, M.; Strazzeri, E.; Stutz, A.; Suarez, F.; Suomijärvi, T.; Supanitsky, A. D.; Šuša, T.; Sutherland, M. S.; Swain, J.; Szadkowski, Z.; Szuba, M.; Tamashiro, A.; Tapia, A.; Tartare, M.; Taşcąu, O.; Tavera Ruiz, C. G.; Tcaciuc, R.; Tegolo, D.; Thao, N. T.; Thomas, D.; Tiffenberg, J.; Timmermans, C.; Tiwari, D. K.; Tkaczyk, W.; Todero Peixoto, C. J.; Tomé, B.; Tonachini, A.; Travnicek, P.; Tridapalli, D. B.; Tristram, G.; Trovato, E.; Tueros, M.; Ulrich, R.; Unger, M.; Urban, M.; Valdés Galicia, J. F.; Valiño, I.; Valore, L.; van den Berg, A. M.; Varela, E.; Vargas Cáardenas, B.; Vázquez, J. R.; Vázquez, R. A.; Veberič, D.; Verzi, V.; Vicha, J.; Videla, M.; Villaseñor, L.; Wahlberg, H.; Wahrlich, P.; Wainberg, O.; Warner, D.; Watson, A. A.; Weber, M.; Weidenhaupt, K.; Weindl, A.; Westerhoff, S.; Whelan, B. J.; Wieczorek, G.; Wiencke, L.; Wilczyńska, B.; Wilczyński, H.; Will, M.; Williams, C.; Winchen, T.; Winders, L.; Winnick, M. G.; Wommer, M.; Wundheiler, B.; Yamamoto, T.; Yapici, T.; Younk, P.; Yuan, G.; Yushkov, A.; Zamorano, B.; Zas, E.; Zavrtanik, D.; Zavrtanik, M.; Zaw, I.; Zepeda, A.; Ziolkowski, M.

    2011-06-01

    The Pierre Auger Collaboration has reported evidence for anisotropy in the distribution of arrival directions of the cosmic rays with energies E > Eth = 5.5 × 1019 eV. These show a correlation with the distribution of nearby extragalactic objects, including an apparent excess around the direction of Centaurus A. If the particles responsible for these excesses at E > Eth are heavy nuclei with charge Z, the proton component of the sources should lead to excesses in the same regions at energies E/Z. We here report the lack of anisotropies in these directions at energies above Eth/Z (for illustrative values of Z = 6,13,26). If the anisotropies above Eth are due to nuclei with charge Z, and under reasonable assumptions about the acceleration process, these observations imply stringent constraints on the allowed proton fraction at the lower energies.

  4. Anisotropy and chemical composition of ultra-high energy cosmic rays using arrival directions measured by the Pierre Auger Observatory

    CERN Document Server

    Abreu, P; Ahn, E J; Albuquerque, I F M; Allard, D; Allekotte, I; Allen, J; Allison, P; Castillo, J Alvarez; Alvarez-Muñiz, J; Ambrosio, M; Aminaei, A; Anchordoqui, L; Andringa, S; Antičić, T; Anzalone, A; Aramo, C; Arganda, E; Arqueros, F; Asorey, H; Assis, P; Aublin, J; Ave, M; Avenier, M; Avila, G; Bäcker, T; Balzer, M; Barber, K B; Barbosa, A F; Bardenet, R; Barroso, S L C; Baughman, B; Bäuml, J; Beatty, J J; Becker, B R; Becker, K H; Bellétoile, A; Bellido, J A; BenZvi, S; Berat, C; Bertou, X; Biermann, P L; Billoir, P; Blanco, F; Blanco, M; Bleve, C; Blümer, H; Boháčová, M; Boncioli, D; Bonifazi, C; Bonino, R; Borodai, N; Brack, J; Brogueira, P; Brown, W C; Bruijn, R; Buchholz, P; Bueno, A; Burton, R E; Caballero-Mora, K S; Caramete, L; Caruso, R; Castellina, A; Catalano, O; Cataldi, G; Cazon, L; Cester, R; Chauvin, J; Cheng, S H; Chiavassa, A; Chinellato, J A; Chou, A; Chudoba, J; Clay, R W; Coluccia, M R; Conceição, R; Contreras, F; Cook, H; Cooper, M J; Coppens, J; Cordier, A; Cotti, U; Coutu, S; Covault, C E; Creusot, A; Criss, A; Cronin, J; Curutiu, A; Dagoret-Campagne, S; Dallier, R; Dasso, S; Daumiller, K; Dawson, B R; de Almeida, R M; De Domenico, M; De Donato, C; de Jong, S J; De La Vega, G; Junior, W J M de Mello; Neto, J R T de Mello; De Mitri, I; de Souza, V; de Vries, K D; Decerprit, G; del Peral, L; Deligny, O; Dembinski, H; Dhital, N; Di Giulio, C; Diaz, J C; Castro, M L Díaz; Diep, P N; Dobrigkeit, C; Docters, W; D'Olivo, J C; Dong, P N; Dorofeev, A; Anjos, J C dos; Dova, M T; D'Urso, D; Dutan, I; Ebr, J; Engel, R; Erdmann, M; Escobar, C O; Etchegoyen, A; Luis, P Facal San; Tapia, I Fajardo; Falcke, H; Farrar, G; Fauth, A C; Fazzini, N; Ferguson, A P; Ferrero, A; Fick, B; Filevich, A; Filipčič, A; Fliescher, S; Fracchiolla, C E; Fraenkel, E D; Fröhlich, U; Fuchs, B; Gaior, R; Gamarra, R F; Gambetta, S; García, B; Gámez, D García; Garcia-Pinto, D; Gascon, A; Gemmeke, H; Gesterling, K; Ghia, P L; Giaccari, U; Giller, M; Glass, H; Gold, M S; Golup, G; Albarracin, F Gomez; Berisso, M Gómez; Gonçalves, P; Gonzalez, D; Gonzalez, J G; Gookin, B; Góra, D; Gorgi, A; Gouffon, P; Gozzini, S R; Grashorn, E; Grebe, S; Griffith, N; Grigat, M; Grillo, A F; Guardincerri, Y; Guarino, F; Guedes, G P; Guzman, A; Hague, J D; Hansen, P; Harari, D; Harmsma, S; Harton, J L; Haungs, A; Hebbeker, T; Heck, D; Herve, A E; Hojvat, C; Hollon, N; Holmes, V C; Homola, P; Hörandel, J R; Horneffer, A; Hrabovský, M; Huege, T; Insolia, A; Ionita, F; Italiano, A; Jarne, C; Jiraskova, S; Kadija, K; Kampert, K H; Karhan, P; Kasper, P; Kégl, B; Keilhauer, B; Keivani, A; Kelley, J L; Kemp, E; Kieckhafer, R M; Klages, H O; Kleifges, M; Kleinfeller, J; Knapp, J; Koang, D -H; Kotera, K; Krohm, N; Krömer, O; Kruppke-Hansen, D; Kuehn, F; Kuempel, D; Kulbartz, J K; Kunka, N; La Rosa, G; Lachaud, C; Lautridou, P; Leão, M S A B; Lebrun, D; Lebrun, P; de Oliveira, M A Leigui; Lemiere, A; Letessier-Selvon, A; Lhenry-Yvon, I; López, K Link R; Agüera, A Lopez; Louedec, K; Bahilo, J Lozano; Lucero, A; Ludwig, M; Lyberis, H; Maccarone, M C; Macolino, C; Maldera, S; Mandat, D; Mantsch, P; Mariazzi, A G; Marin, J; Marin, V; Maris, I C; Falcon, H R Marquez; Marsella, G; Martello, D; Martin, L; Martinez, H; Bravo, O Martínez; Mathes, H J; Matthews, J; Matthews, J A J; Matthiae, G; Maurizio, D; Mazur, P O; Medina-Tanco, G; Melissas, M; Melo, D; Menichetti, E; Menshikov, A; Mertsch, P; Meurer, C; Mićanović, S; Micheletti, M I; Miller, W; Miramonti, L; Mollerach, S; Monasor, M; Ragaigne, D Monnier; Montanet, F; Morales, B; Morello, C; Moreno, E; Moreno, J C; Morris, C; Mostafá, M; Moura, C A; Mueller, S; Muller, M A; Müller, G; Münchmeyer, M; Mussa, R; Navarra, G; Navarro, J L; Navas, S; Necesal, P; Nellen, L; Nelles, A; Nhung, P T; Niemietz, L; Nierstenhoefer, N; Nitz, D; Nosek, D; Nožka, L; Nyklicek, M; Oehlschläger, J; Olinto, A; Oliva, P; Olmos-Gilbaja, V M; Ortiz, M; Pacheco, N; Selmi-Dei, D Pakk; Palatka, M; Pallotta, J; Palmieri, N; Parente, G; Parizot, E; Parra, A; Parsons, R D; Pastor, S; Paul, T; Pech, M; Pȩkala, J; Pelayo, R; Pepe, I M; Perrone, L; Pesce, R; Petermann, E; Petrera, S; Petrinca, P; Petrolini, A; Petrov, Y; Petrovic, J; Pfendner, C; Phan, N; Piegaia, R; Pierog, T; Pieroni, P; Pimenta, M; Pirronello, V; Platino, M; Ponce, V H; Pontz, M; Privitera, P; Prouza, M; Quel, E J; Querchfeld, S; Rautenberg, J; Ravel, O; Ravignani, D; Revenu, B; Ridky, J; Riggi, S; Risse, M; Ristori, P; Rivera, H; Rizi, V; Roberts, J; Robledo, C; de Carvalho, W Rodrigues; Rodriguez, G; Martino, J Rodriguez; Rojo, J Rodriguez; Rodriguez-Cabo, I; Rodríguez-Frías, M D; Ros, G; Rosado, J; Rossler, T; Roth, M; Rouillé-d'Orfeuil, B; Roulet, E; Rovero, A C; Rühle, C; Salamida, F; Salazar, H; Salina, G; Sánchez, F; Santander, M; Santo, C E; Santos, E; Santos, E M; Sarazin, F; Sarkar, B; Sarkar, S; Sato, R; Scharf, N; Scherini, V; Schieler, H; Schiffer, P; Schmidt, A; Schmidt, F; Schmidt, T; Scholten, O; Schoorlemmer, H; Schovancova, J; Schovánek, P; Schröder, F; Schulte, S; Schuster, D; Sciutto, S J; Scuderi, M; Segreto, A; Settimo, M; Shadkam, A; Shellard, R C; Sidelnik, I; Sigl, G; Lopez, H H Silva; Śmiałkowski, A; Šmída, R; Snow, G R; Sommers, P; Sorokin, J; Spinka, H; Squartini, R; Stapleton, J; Stasielak, J; Stephan, M; Strazzeri, E; Stutz, A; Suarez, F; Suomijärvi, T; Supanitsky, A D; Šuša, T; Sutherland, M S; Swain, J; Szadkowski, Z; Szuba, M; Tamashiro, A; Tapia, A; Tartare, M; Taşcău, O; Ruiz, C G Tavera; Tcaciuc, R; Tegolo, D; Thao, N T; Thomas, D; Tiffenberg, J; Timmermans, C; Tiwari, D K; Tkaczyk, W; Peixoto, C J Todero; Tomé, B; Tonachini, A; Travnicek, P; Tridapalli, D B; Tristram, G; Trovato, E; Tueros, M; Ulrich, R; Unger, M; Urban, M; Galicia, J F Valdés; Valiño, I; Valore, L; Berg, A M van den; Varela, E; Cárdenas, B Vargas; Vázquez, J R; Vázquez, R A; Veberič, D; Verzi, V; Vicha, J; Videla, M; Villaseñor, L; Wahlberg, H; Wahrlich, P; Wainberg, O; Warner, D; Watson, A A; Weber, M; Weidenhaupt, K; Weindl, A; Westerhoff, S; Whelan, B J; Wieczorek, G; Wiencke, L; Wilczyńska, B; Wilczyński, H; Will, M; Williams, C; Winchen, T; Winders, L; Winnick, M G; Wommer, M; Wundheiler, B; Yamamoto, T; Yapici, T; Younk, P; Yuan, G; Yushkov, A; Zamorano, B; Zas, E; Zavrtanik, D; Zavrtanik, M; Zaw, I; Zepeda, A; Ziolkowski, M

    2011-01-01

    The Pierre Auger Collaboration has reported evidence for anisotropy in the distribution of arrival directions of the cosmic rays with energies $E>E_{th}=5.5\\times 10^{19}$ eV. These show a correlation with the distribution of nearby extragalactic objects, including an apparent excess around the direction of Centaurus A. If the particles responsible for these excesses at $E>E_{th}$ are heavy nuclei with charge $Z$, the proton component of the sources should lead to excesses in the same regions at energies $E/Z$. We here report the lack of anisotropies in these directions at energies above $E_{th}/Z$ (for illustrative values of $Z=6,\\ 13,\\ 26$). If the anisotropies above $E_{th}$ are due to nuclei with charge $Z$, and under reasonable assumptions about the acceleration process, these observations imply stringent constraints on the allowed proton fraction at the lower energies.

  5. Bioconversion of xylan for drugs, energy and chemical intermediates%木聚糖生物转化药物、能源和化工中间体

    Institute of Scientific and Technical Information of China (English)

    王海洪; 孙晓锋; 吴耀国

    2011-01-01

    Xylan, the second most abundant polysaccharide compared to cellulose,is a kind of polysaccharide widely existing in the nature. It has tremendous potential applications in many fields, especially in the pharmaceutical,energy and chemicals. Bioconversion with advantages of non-polluting and low-energy consumption expands the applications of xylan. The structure of xylan and itS mechanism of enzymatic lycosylation are introduced. The research on bioconversion of xylan into drugs ( xylo-oligosaccharides and xylitol) , energy ( fuel ethanol and 2, 3-butanediol) , and chemical intermediates ( lactic acid and furfural) are described in detail. Enzymatic species , hacteria , zymotic factors and detective methods are comparably studied as well.%介绍了木聚糖的结构与酶糖化机理,综述了国内外对木聚糖生物转化方面的研究.详细介绍了木聚糖转化为低聚木糖和木糖醇等医药食品、燃料乙醇和2,3-丁二醇等能源物质、乳酸和糠醛等化工中间体的研究进展.

  6. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H.

    Science.gov (United States)

    Pérez de Tudela, Ricardo; Aoiz, F J; Suleimanov, Yury V; Manolopoulos, David E

    2012-02-16

    A fundamental issue in the field of reaction dynamics is the inclusion of the quantum mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular dynamics simulations, and in particular in the calculation of chemical reaction rates. In this work we study the chemical reaction between a muonium atom and a hydrogen molecule. The recently developed ring polymer molecular dynamics (RPMD) technique is used, and the results are compared with those of other methods. For this reaction, the thermal rate coefficients calculated with RPMD are found to be in excellent agreement with the results of an accurate QM calculation. The very minor discrepancies are within the convergence error even at very low temperatures. This exceptionally good agreement can be attributed to the dominant role of ZPE in the reaction, which is accounted for extremely well by RPMD. Tunneling only plays a minor role in the reaction.

  7. Energy Deposition in the Body from External Sources to Chemically Trigger Cellular Responses in Desired Localized Regions

    Science.gov (United States)

    Ibsen, Stuart Duncan

    One of the major challenges of modern chemotherapy is to deliver a therapeutic dose of active drug to the tumor tissue without causing systemic exposure. The realization of this goal could considerably reduce the negative side effects experienced by patients. The work conducted in this thesis looks at two different approaches to trigger drug activation with the use of external energy sources. This avoids the challenges of relying solely on biochemical and environmental differences as triggers. The two triggers used were low intensity focused ultrasound and 365 nm light delivered with a custom designed needle UV LED fiber optic system. Both can be localized within the body to spatially highlight just the tumor tissue creating a stark differentiation between it and the healthy tissue. The 365nm light based delivery scheme developed here was the first demonstration of a photoactivatable doxorubicin (DOX) prodrug called DOX-PCB. DOX-PCB was shown to be 200 times less toxic than DOX and could be activated to a fully therapeutic form upon exposure to 365nm light. The pharmacokinetics showed a circulation half life comparable to that of DOX and stability against in vivo metabolic degradation. The 365 nm light was shown to adequately irradiate a centimeter of tumor tissue and cause localized activation. In vivo tumors exposed to the light had significantly higher doses of DOX than unexposed control tumors in the same individual. The second delivery scheme made use of focused ultrasound to activate echogenic drug delivery vehicles. These vehicles were the first demonstration of encapsulating microbubbles within liposomes. Specially designed optical equipment documented that the microbubble was ultrasound responsive. The microbubble was shown to violently cavitate and rupture the outer liposome membrane releasing the payload contents. The three dimensional localization of activation was demonstrated in tissue phantoms. The strengths of these two delivery schemes could

  8. The effects of the SUN project on teacher knowledge and self-efficacy regarding biological energy transfer are significant and long-lasting: results of a randomized controlled trial.

    Science.gov (United States)

    Batiza, Ann Finney; Gruhl, Mary; Zhang, Bo; Harrington, Tom; Roberts, Marisa; LaFlamme, Donna; Haasch, Mary Anne; Knopp, Jonathan; Vogt, Gina; Goodsell, David; Hagedorn, Eric; Marcey, David; Hoelzer, Mark; Nelson, Dave

    2013-06-01

    Biological energy flow has been notoriously difficult to teach. Our approach to this topic relies on abiotic and biotic examples of the energy released by moving electrons in thermodynamically spontaneous reactions. A series of analogical model-building experiences was supported with common language and representations including manipulatives. These materials were designed to help learners understand why electrons move in a hydrogen explosion and hydrogen fuel cell, so they could ultimately understand the rationale for energy transfer in the mitochondrion and the chloroplast. High school biology teachers attended a 2-wk Students Understanding eNergy (SUN) workshop during a randomized controlled trial. These treatment group teachers then took hydrogen fuel cells, manipulatives, and other materials into their regular biology classrooms. In this paper, we report significant gains in teacher knowledge and self-efficacy regarding biological energy transfer in the treatment group versus randomized controls. Significant effects on treatment group teacher knowledge and self-efficacy were found not only post-SUN workshop but even 1 yr later. Teacher knowledge was measured with both a multiple-choice exam and a drawing with a written explanation. Teacher confidence in their ability to teach biological energy transfer was measured by a modified form of the Science Teaching Efficacy Belief Instrument, In-Service A. Professional development implications regarding this topic are discussed.

  9. Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems.

    Science.gov (United States)

    Isley, William C; Zarra, Salvatore; Carlson, Rebecca K; Bilbeisi, Rana A; Ronson, Tanya K; Nitschke, Jonathan R; Gagliardi, Laura; Cramer, Christopher J

    2014-06-14

    The behaviour of metal-organic cages upon guest encapsulation can be difficult to elucidate in solution. Paramagnetic metal centres introduce additional dispersion of signals that is useful for characterisation of host-guest complexes in solution using nuclear magnetic resonance (NMR). However, paramagnetic centres also complicate spectral assignment due to line broadening, signal integration error, and large changes in chemical shifts, which can be difficult to assign even for known compounds. Quantum chemical predictions can provide information that greatly facilitates the assignment of NMR signals and identification of species present. Here we explore how the prediction of paramagnetic NMR spectra may be used to gain insight into the spin crossover (SCO) properties of iron(II)-based metal organic coordination cages, specifically examining how the structure of the local metal coordination environment affects SCO. To represent the tetrahedral metal-organic cage, a model system is generated by considering an isolated metal-ion vertex: fac-ML3(2+) (M = Fe(II), Co(II); L = N-phenyl-2-pyridinaldimine). The sensitivity of the (1)H paramagnetic chemical shifts to local coordination environments is assessed and utilised to shed light on spin crossover behaviour in iron complexes. Our data indicate that expansion of the metal coordination sphere must precede any thermal SCO. An attempt to correlate experimental enthalpies of SCO with static properties of bound guests shows that no simple relationship exists, and that effects are likely due to nuanced dynamic response to encapsulation.

  10. Metal modified graphite. An innovative material for systems converting electro-chemical energy; Metallmodifizierter Graphit. Ein innovativer Werkstoff fuer Systeme zur elektrochemischen Energieumwandlung

    Energy Technology Data Exchange (ETDEWEB)

    Mayer, Peter

    2007-07-23

    The work deals with metal modification of graphite electrodes in a water-acid electrolyte solution. The target is to improve the catalytic properties of graphite electrodes as they are applied in redox storage batteries for storing electric energy. Different carbon and graphite materials were used and coated electro-chemically with different metals. After being coated with metal the graphite and carbon electrodes were investigated in terms of changing their catalytic properties by means of impedance measurements. It was shown, a metal coating without a prior activation with electro-chemical oxidation-reduction cycles only results in a low or zero increase of the catalytic properties. Investigations at the electrode material glass carbon showed, a prior activation of the electrode surface by means of electro-chemical oxidation-reduction cycles decreases the penetration resistance. The activation of the glass carbon surface prior to the surface coating with metal is favourable to the electro-chemical properties of the metal-modified electrode. All carbon types, which were used in this work, could be activated at a different level by means of electro-chemical oxidation-reduction cycles depending on the carbon type. The investigations further showed that the edge levels of the carbon were activated by means of the electro-chemical oxidation-reduction cycles. The metal precipitation favourably occurs at the activated positions. (orig.) [German] Die Arbeit befasst sich mit der Metallmodifizierung von Graphitelektroden in waessriger saurer Elektrolytloesung. Ziel ist es die katalytischen Eigenschaften von Graphitelektroden wie sie in Redoxspeicherbatterien zur Speicherung von elektrischer Energie eingesetzt werden zu verbessern. Fuer die Untersuchungen wurden unterschiedliche Kohlenstoff und Graphitmaterialien eingesetzt, die elektrochemisch mit verschiedenen Metallen belegt wurden. Die Graphit- und Kohlenstoffelektroden wurden nach der Metallbelegung durch

  11. Electron energy-loss spectroscopy analysis of low-temperature plasma-enhanced chemically vapor deposited a-C:H films

    Energy Technology Data Exchange (ETDEWEB)

    Nelson, A.J.; Benson, D.K.; Tracy, C.E.; Kazmerski, L.L.; Wager, J.F.

    1989-05-01

    Electron energy-loss spectroscopy (EELS) has been applied to the analysis of a-C:H films grown on various substrates by a unique low-temperature (<100 /sup 0/C) plasma-enhanced chemical vapor deposition (PECVD) process using ethylene and hydrogen gases. EELS data are used to characterize the relative amounts of fourfold coordinated sp/sup 3/ carbon bonding to threefold coordinated sp/sup 2/ carbon bonding as well as the relative order/disorder due to substrate effects. Ellipsometric and transmission measurements provide optical constants for the PECVD a-C:H films.

  12. Chemical Industry Bandwidth Study

    Energy Technology Data Exchange (ETDEWEB)

    none,

    2006-12-01

    The Chemical Bandwidth Study provides a snapshot of potentially recoverable energy losses during chemical manufacturing. The advantage of this study is the use of "exergy" analysis as a tool for pinpointing inefficiencies.

  13. A periodic Energy Decomposition Analysis (pEDA) method for the Investigation of Chemical Bonding in Extended Systems

    CERN Document Server

    Raupach, Marc

    2015-01-01

    The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy between two fragments (e.g. the adsorption energy of a molecule on a surface) into several well-defined terms: preparation, electrostatic and dispersion interaction, Pauli repulsion and orbital relaxation energies. The pEDA presented here for an AO-based implementation can handle restricted and unrestricted fragments for 0D to 3D systems considering periodic boundary conditions with and without the determination of fragment occupations. For the latter case, reciprocal space sampling is enabled. The new method gives comparable results to established schemes for molecular systems and shows good convergence with respect to the basis set (TZ2P), the integration accuracy and k-space sampling. Four typical bonding scenarios for surface adsorbate complexes were chosen to highlight th...

  14. Anisotropy and chemical composition of ultra-high energy cosmic rays using arrival directions measured by the Pierre Auger Observatory

    NARCIS (Netherlands)

    Abreu, P.; Aglietta, M.; Ahn, E. J.; Albuquerque, J. F. M.; Allard, D.; Allekotte, I.; Allen, J.; Allison, P.; Alvarez Castilo, J.; Alvarez-Muniz, J.; Ambrosio, M.; Aminaei, A.; Anchordoqui, L.; Andringa, S.; Anticic, T.; Anzalone, A.; Aramo, C.; Arganda, E.; Arqueros, F.; Asorey, H.; Assis, P.; Aublin, J.; Ave, M.; Avenier, Ni.; Avila, G.; Baecker, T.; Balzer, M.; Barber, K. B.; Barbosa, A. F.; Bardenet, R.; Barroso, S. L. C.; Baughman, B.; Baeuml, J.; Beatty, J. J.; Becker, B. R.; Becker, K. H.; Belletoile, A.; Bellido, J. A.; BenZvi, S.; Berat, C.; Bertou, X.; Biermann, P. L.; Billoir, P.; Blanco, F.; Blanco, M.; Bleve, C.; Bluemer, H.; Bohacova, M.; Boncioli, D.; Bonifazi, C.; Bonino, R.; Borodai, N.; Brack, J.; Brogueira, P.; Brown, W. C.; Bruijn, R.; Buchholz, P.; Bueno, A.; Burton, R. E.; Caballero-Mora, K. S.; Caramete, L.; Caruso, R.; Castellina, A.; Catalano, O.; Cataldi, G.; Cazon, L.; Cester, R.; Chauvin, J.; Cheng, S. H.; Chiavassa, A.; Chinellato, J. A.; Chou, A.; Chudoba, J.; Clay, R. W.; Coluccia, M. R.; Conceicao, R.; Contreras, F.; Cook, H.; Cooper, M. J.; Coppens, J.; Cordier, A.; Cotti, U.; Coutu, S.; Covault, C. E.; Creusot, A.; Criss, A.; Cronin, J.; Curutiu, A.; Dagoret-Campagne, S.; Dallier, R.; Dasso, S.; Daumiller, K.; Dawson, B. R.; de Almeida, R. M.; De Domenico, M.; De Donato, C.; de Jong, S. J.; De La Vega, G.; de Mello Junior, W. J. M.; de Mello Neto, J. R. T.; De Mitri, I.; de Souza, V.; de Vries, K. D.; Decerprit, G.; del Peral, L.; Deligny, O.; Dembinski, H.; Dhital, N.; Di Giulio, C.; Diaz, J. C.; Diaz Castro, M. L.; Diep, P. N.; Dobrigkeit, C.; Docters, W.; D'Olivo, J. C.; Dong, P. N.; Dorofeev, A.; dos Anjos, J. C.; Dova, M. T.; D'Urso, D.; Dutan, I.; Ebr, J.; Engel, R.; Erdmann, M.; Escobar, C. O.; Etchegoyen, A.; Luis, P. Facal San; Tapia, I. Fajardo; Falcke, H.; Farrar, G.; Fauth, A. C.; Fazzini, N.; Ferguson, A. P.; Ferrero, A.; Fick, B.; Filevich, A.; Filipcic, A.; Fliescher, S.; Fracchiolla, C. E.; Fraenkel, E. D.; Froehlich, U.; Fuchs, B.; Gaior, R.; Gamarra, R. F.; Gambetta, S.; Garcia, B.; Garcia Gamez, D.; Garcia-Pinto, D.; Gascon, A.; Gemmeke, H.; Gesterling, K.; Ghia, P. L.; Giaccari, U.; Giller, M.; Glass, H.; Gold, M. S.; Golup, G.; Gomez Albarracin, F.; Gomez Berisso, M.; Goncalves, P.; Gonzalez, D.; Gonzalez, J. G.; Gookin, B.; Gora, D.; Gorgi, A.; Gouffon, P.; Gozzini, S. R.; Grashorn, E.; Grebe, S.; Griffith, N.; Grigat, M.; Grillo, A. F.; Guardincerri, Y.; Guarino, F.; Guedes, G. P.; Guzman, A.; Hague, J. D.; Hansen, P.; Harari, D.; Harmsma, S.; Harton, J. L.; Haungs, A.; Hebbeker, T.; Heck, D.; Herve, A. E.; Hojvat, C.; Hollon, N.; Holmes, V. C.; Homola, P.; Hoerandel, J. R.; Horneffer, A.; Hrabovsky, M.; Huege, T.; Insolia, A.; Ionita, F.; Italiano, A.; Jarne, C.; Jiraskova, S.; Kadija, K.; Kampert, K. H.; Karhan, P.; Kasper, P.; Kegl, B.; Keilhauer, B.; Keivani, A.; Kelley, J. L.; Kemp, E.; Kieckhafer, R. M.; Klages, H. O.; Kleifges, M.; Kleinfeller, J.; Knapp, J.; Koang, D. -H.; Kotera, K.; Krohm, N.; Kroemer, O.; Kruppke-Hansen, D.; Kuehn, F.; Kuempel, D.; Kulbartz, J. K.; Kunka, N.; La Rosa, G.; Lachaud, C.; Lautridou, P.; Leao, M. S. A. B.; Lebrun, D.; Lebrun, P.; Leigui de Oliveira, M. A.; Lemiere, A.; Letessier-Selvon, A.; Lhenry-Yvon, I.; Link, K.; Lopez, R.; Lopez Agueera, A.; Louedec, K.; Lozano Bahilo, J.; Lucero, A.; Ludwig, M.; Lyberis, H.; Maccarone, M. C.; Macolino, C.; Maldera, S.; Mandat, D.; Mantsch, P.; Mariazzi, A. G.; Marin, J.; Marin, V.; Maris, I. C.; Marquez Falcon, H. R.; Marsella, G.; Martello, D.; Martinez, H.; Martinez Bravo, O.; Mathes, H. J.; Matthews, J.; Matthews, J. A. J.; Matthiae, G.; Maurizio, D.; Mazur, P. O.; Medina-Tanco, G.; Melissas, M.; Melo, D.; Menichetti, E.; Menshikov, A.; Mertsch, P.; Meurer, C.; Micanovic, S.; Micheletti, M. I.; Miller, W.; Miramonti, L.; Mollerach, S.; Monasor, M.; Ragaigne, D. Monnier; Montanet, F.; Morales, B.; Morello, C.; Moreno, E.; Moreno, J. C.; Morris, C.; Mostafa, M.; Moura, C. A.; Mueller, S.; Muller, M. A.; Mueller, G.; Muenchmeyer, M.; Mussa, R.; Navarra, G.; Navarro, J. L.; Navas, S.; Necesal, P.; Nellen, L.; Nelles, A.; Nhung, P. T.; Niemietz, L.; Nierstenhoefer, N.; Nitz, D.; Nosek, D.; Nozka, L.; Nyklicek, M.; Oehlschlaeger, J.; Olinto, A.; Oliva, P.; Olmos-Gilbaja, V. M.; Ortiz, M.; Pacheco, N.; Selmi-Dei, D. Pakk; Palatka, M.; Pallotta, J.; Palmieri, N.; Parente, G.; Parizot, E.; Parra, A.; Parsons, R. D.; Pastor, S.; Paul, T.; Pech, M.; Pekala, J.; Pelayo, R.; Pepe, I. M.; Perrone, L.; Pesce, R.; Petermann, E.; Petrera, S.; Petrinca, P.; Petrolini, A.; Petrov, Y.; Petrovic, J.; Pfendner, C.; Phan, N.; Piegaia, R.; Pierog, T.; Pieroni, P.; Pimenta, M.; Pirronello, V.; Platino, M.; Ponce, V. H.; Pontz, M.; Privitera, P.; Prouza, M.; Quel, E. J.; Querchfeld, S.; Rautenberg, J.; Ravel, O.; Ravignani, D.; Revenu, B.; Ridky, J.; Riggi, S.; Risse, M.; Ristori, P.; Rivera, H.; Rizi, V.; Roberts, J.; Robledo, C.; Rodrigues de Carvalho, W.; Rodriguez, G.; Rodriguez Martino, J.; Rodriguez Rojo, J.; Rodriguez-Cabo, I.; Rodriguez-Frias, M. D.; Ros, G.; Rosado, J.; Rossler, T.; Roth, M.; Rouille-d'Orfeuil, B.; Roulet, E.; Rovero, A. C.; Ruehle, C.; Salamida, F.; Salazar, H.; Salina, G.; Sanchez, F.; Santander, M.; Santo, C. E.; Santos, E.; Santos, E. M.; Sarazin, F.; Sarkar, B.; Sarkar, S.; Sato, R.; Scharf, N.; Scherini, V.; Schieler, H.; Schiffer, P.; Schmidt, A.; Schmidt, F.; Schmidt, T.; Scholten, O.; Schoorlemmer, H.; Schovancova, J.; Schovanek, P.; Schroeder, F.; Schulte, S.; Schuster, D.; Sciutto, S. J.; Scuderi, M.; Segreto, A.; Settimo, M.; Shadkam, A.; Shellard, R. C.; Sidelnik, I.; Sigl, G.; Silva Lopez, H. H.; Smialkowski, A.; Smida, R.; Snow, G. R.; Sommers, P.; Sorokin, J.; Spinka, H.; Squartini, R.; Stapleton, J.; Stasielak, J.; Stephan, M.; Strazzeri, E.; Stutz, A.; Suarez, F.; Suomijaervi, T.; Supanitsky, A. D.; Susa, T.; Sutherland, M. S.; Swain, J.; Szadkowski, Z.; Szuba, M.; Tamashiro, A.; Tapia, A.; Tartare, M.; Tascau, O.; Ruiz, C. G. Tavera; Tcaciuc, R.; Tegolo, D.; Thao, N. T.; Thomas, D.; Tiffenberg, J.; Timmermans, C.; Tiwari, D. K.; Tkaczyk, W.; Todero Peixoto, C. J.; Tome, B.; Tonachini, A.; Travnicek, P.; Tridapalli, D. B.; Tristram, G.; Trovato, E.; Tueros, M.; Ulrich, R.; Unger, M.; Urban, M.; Valdes Galicia, J. F.; Valino, I.; Valore, L.; van den Berg, A. M.; Varela, E.; Vargas Cardenas, B.; Vazquez, J. R.; Vazquez, R. A.; Veberic, D.; Verzi, V.; Vicha, J.; Videla, M.; Villasenor, L.; Wahlberg, H.; Wahrlich, P.; Wainberg, O.; Warner, D.; Watson, A. A.; Weber, M.; Weidenhaupt, K.; Weindl, A.; Westerhoff, S.; Whelan, B. J.; Wieczorek, G.; Wiencke, L.; Wilczynska, B.; Wilczynski, H.; Will, M.; Williams, C.; Winchen, T.; Winders, L.; Winnick, M. G.; Wommer, M.; Wundheiler, B.; Yamamoto, T.; Yapici, T.; Younk, P.; Yuan, G.; Yushkov, A.; Zamorano, B.; Zas, E.; Zavrtanik, D.; Zavrtanik, M.; Zaw, I.; Zepeda, A.; Ziolkowski, M.; Martin, L.

    2011-01-01

    The Pierre Auger Collaboration has reported. evidence for anisotropy in the distribution of arrival directions of the cosmic rays with energies E > E(th) = 5.5 x 10(19) eV. These show a correlation with the distribution of nearby extragalactic objects, including an apparent excess around the directi

  15. The Application of Aspen Energy Analyzer in Analysis and Synthesis for Chemical Engineering Process%Aspen Energy Analyzer在化工过程分析与合成课程教学中的应用

    Institute of Scientific and Technical Information of China (English)

    薄守石

    2015-01-01

    化工过程分析与合成是化工类实践性非常强的专业基础课。在过程工业中,能量是通过换热网络进行传递的,换热网络设计是此课程教学过程中的重要内容之一。本文应用夹点技术,采用Aspen Energy Analyzer软件对简单的换热网络进行分析、综合和优化,使学生更加容易理解和掌握夹点的基础理论,同时使学生熟悉该软件的使用,为后续化工设计和毕业设计的相关换热网络研究打下基础,也可为日后的科研开发、工程设计和生产管理提供了一种有力的技术手段。%Analysis and Synthesis for Chemical Engineering Process is one of the important courses in chemical engineering subject with strong practice.The energy transfer occurs in heat exchanger network in process industry, and the design of heat exchanger network is the important part for this course teaching.Pinch technology was used to analyze the heat exchanger network, this network with the help of Aspen Energy Analyzer software was optimized.Students were helped to use this software skillfully and prepare for the chemical design.At the same time, the software was a powerful means in scientific developing, process design and production management.

  16. Material Characterization in the Electro-Analytic Approach for Applications in Chemical Mechanical Planarization and Electrochemical Energy Systems

    Science.gov (United States)

    Rock, Simon E.

    The work presented in this thesis covers electro-analytical characterization for multiple applications in material science. Electrochemical techniques were used to investigate soluble film formation on metals used in chemical mechanical planarization in order to better understand the removal rate process by studying new chemicals proposed by groups in industry. Second, an ionic liquid was used as an electrolyte in a lithium ion cathode half cell to show the essential functionality of the IL and the temperature advantage over traditional electrolytes. Lastly, a comprehensive measurement for charge recombination in dye-sensitized solar cells was performed using both open-circuit voltage decay and impedance spectroscopy, which may be used to better understand the limiting factors that affect the cell's efficiently. Electrochemical techniques were applied to new methods and materials to extend the development of material manufacturing and advance the measurement process. The fabrication of interconnect structures for semiconductor devices requires low down-pressure chemical mechanical planarization (CMP) of Ta barrier layers. Guanidine carbonate (GC) serves as an effective surface-complexing agent for such CMP applications, where the rate of Ta removal can be chemically controlled through pH-tuned selectivity with respect to the removal of Cu lines. Electrochemical techniques are employed in this work to study the surface-modifying roles of GC that make this chemical an attractive complexing agent for Ta CMP. In addition, the effects of including H2O2 (an oxidizer) and dodecyl benzene sulfonic acid (DBSA, a dissolution inhibitor for Cu) in GC-based CMP solutions are investigated to examine the selective CMP mechanisms of Ta and Cu in these solutions. The results suggest that the removal of Ta is supported in part by structurally weak guanidinium-tantalic-acid surface complexes formed on Ta/Ta2O5. The bicarbonate/carbonate anions of GC also facilitate Ta removal through

  17. Incorporation of low energy activated nitrogen onto HOPG surface: Chemical states and thermal stability studies by in-situ XPS and Raman spectroscopy

    Science.gov (United States)

    Chandran, Maneesh; Shasha, Michal; Michaelson, Shaul; Hoffman, Alon

    2016-09-01

    In this paper we report the chemical states analysis of activated nitrogen incorporated highly oriented pyrolytic graphite (HOPG) surface under well-controlled conditions. Nitrogen incorporation is carried out by two different processes: an indirect RF nitrogen plasma and low energy (1 keV) N2+ implantation. Bonding configuration, concentration and thermal stability of the incorporated nitrogen species by aforesaid processes are systematically compared by in-situ X-ray photoelectron spectroscopy (XPS). Relatively large concentration of nitrogen is incorporated onto RF nitride HOPG surface (16.2 at.%), compared to N2+ implanted HOPG surface (7.7 at.%). The evolution of N 1s components (N1, N2, N3) with annealing temperature is comprehensively discussed, which indicates that the formation and reorganization of local chemical bonding states are determined by the process of nitridation and not by the prior chemical conditioning (i.e., amorphization or hydrogenation) of the HOPG surface. A combined XPS and Raman spectroscopy studies revealed that N2+ implantation process resulted in a high level of defects to the HOPG surface, which cannot be annealed-out by heat treatment up to 1000 °C. On the other hand, the RF nitrogen plasma process did not produce a high level of surface defects, while incorporating nearly the same amount of stable nitrogen species.

  18. Significant concentration changes of chemical components of PM1 in the Yangtze River Delta area of China and the implications for the formation mechanism of heavy haze-fog pollution.

    Science.gov (United States)

    Zhang, Y W; Zhang, X Y; Zhang, Y M; Shen, X J; Sun, J Y; Ma, Q L; Yu, X M; Zhu, J L; Zhang, L; Che, H C

    2015-12-15

    Since the winter season of 2013, a number of persistent haze-fog events have occurred in central-eastern China. Continuous measurements of the chemical and physical properties of PM1 at a regional background station in the Yangtze River Delta area of China from 16 Nov. to 18 Dec., 2013 revealed several haze-fog events, among which a heavy haze-fog event occurred between 6 Dec. and 8 Dec. The mean concentration of PM1 was 212μgm(-3) in the heavy haze-fog period, which was about 10 times higher than on clean days and featured a peak mass concentration that reached 298μgm(-3). Organics were the largest contributor to the dramatic rise of PM1 on heavy haze-fog days (average mass concentration of 86μgm(-3)), followed by nitrate (58μgm(-3)), sulfate (35μgm(-3)), ammonium (29μgm(-3)), and chloride (4.0μgm(-3)). Nitrate exhibited the largest increase (~20 factors), associated with a significant increase in NOx. This was mainly attributable to increased coal combustion emissions, relative to motor vehicle emissions, and was caused by short-distance pollutant transport within surrounding areas. Low-volatility oxidized organic aerosols (OA) (LV-OOA) and biomass-burning OA (BBOA) also increased sharply on heavy haze-fog days, exhibiting an enhanced oxidation capacity of the atmosphere and increased emissions from biomass burning. The strengthening of the oxidation capacity during the heavy pollution episode, along with lower solar radiation, was probably due to increased biomass burning, which were important precursors of O3. The prevailing meteorological conditions, including low wind and high relative humidity, and short distance transported gaseous and particulate matter surrounding of the sampling site, coincided with the increased pollutant concentrations mainly from biomass-burning mentioned above to cause the persistent haze-fog event in the YRD area.

  19. The investigation of chemical interaction and energy level alignment at Bepp2/Fe{sub 65}Co{sub 35} interface

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Zhen [Department of Applied Physics, Chang’an University, Xi’an 710064 (China); Pan, Weiwei [School of Physics and Electronic Science, Guizhou Normal College, Guiyang 550018 (China); Wang, Jinguo; Xu, Chunlong; Hou, Zhaoyang [Department of Applied Physics, Chang’an University, Xi’an 710064 (China); Zuo, Yalu; Xi, Li [Key Laboratory for Magnetism and Magnetic Materials of Ministry of Education, Lanzhou University, Lanzhou 730000 (China)

    2016-05-01

    Highlights: • Bilayer structure of Bepp2/FeCo was fabricated in a dual ultra high vacuum chamber. • Organic layer reacts partially with the FeCo film. • Energy level alignment at the interface. • The induced uniaxial anisotropy appears in Bepp2/FeCo. - Abstract: In a bilayer system of Bepp2–FeCo, the element content variation and chemical states of the Bepp2–FeCo interface were investigated using X-ray and ultraviolet photoelectron spectroscopy with Ar ion etching. Chemical reaction was observed for Co and Fe with Bepp2 at the interface. Ultraviolet photoelectron spectroscopy results showed a downward energy shift of −1.0 eV at the interface. This behavior was attributed to the formation of an interface dipole layer. The hole injection barrier Φ{sup p}{sub B} was 2.0 eV, and the electronic injection barrier Φ{sup n}{sub B} was 0.6 eV. Moreover, only as the FeCo thickness is less than 3 nm, an uniaxial anisotropy can be induced on the organic layer with the investigation of magnetic optical Kerr effect, this can be used as a multi-function devices.

  20. Effects of digestible protein to energy ratios on growth and carcass chemical composition of siamese fighting fish (Betta splendens)

    OpenAIRE

    Marcos Vinicius Antunes de Lemos; Thiago Quirino Arantes; Cristielle Nunes Souto; Graciela Pessoa Martins; Janaína Gomes Araújo; Igo Gomes Guimarães

    2014-01-01

    The expansion in the market of ornamental fish depends on the intensification of production systems and the generation of appropriate technologies. Therefore, it is necessary to know the nutritional requirements of each species for the formulation of nutritionally balanced diets. A 30-day feeding trial was undertaken to evaluate the effects of different dietary digestible protein to energy ratio in diets for Betta splendens fingerlings. Fifty-six all-male B. splendens with 1.03 ± 0.11 g avera...

  1. Genotoxicity, inflammation and physico-chemical properties of fine particle samples from an incineration energy plant and urban air

    DEFF Research Database (Denmark)

    Sharma, Anoop Kumar; Jensen, Keld Alstrup; Rank, Jette;

    2007-01-01

    by the comet assay - were determined after 24-h incubations with human A549 lung epithelial cells. The PM2.5 concentration was about twofold greater in the oven hall than in the receiving hall. The particle size distribution in the receiving hall was similar to that in street air (maximum mode at about 25 nm...... in the receiving hall may be due to vehicle emissions and suspended waste particles. The inorganic content in the street and background air may have been influenced by break wear, road emissions and long-range transport. The results from a partial least-square regression analysis predicted that both PAHs...... in particle size distribution, chemical composition and the resulting biological effects when A549 cells were incubated with the PM. These characteristics and observations in the oven hall indicated that the PM source was oven exhaust, which was well combusted. (c) 2007 Elsevier B.V. All rights reserved....

  2. Converting Chemical Energy to Electricity through a Three-Jaw Mini-Generator Driven by the Decomposition of Hydrogen Peroxide.

    Science.gov (United States)

    Xiao, Meng; Wang, Lei; Ji, Fanqin; Shi, Feng

    2016-05-11

    Energy conversion from a mechanical form to electricity is one of the most important research advancements to come from the horizontal locomotion of small objects. Until now, the Marangoni effect has been the only propulsion method to produce the horizontal locomotion to induce an electromotive force, which is limited to a short duration because of the specific property of surfactants. To solve this issue, in this article we utilized the decomposition of hydrogen peroxide to provide the propulsion for a sustainable energy conversion from a mechanical form to electricity. We fabricated a mini-generator consisting of three parts: a superhydrophobic rotator with three jaws, three motors to produce a jet of oxygen bubbles to propel the rotation of the rotator, and three magnets integrated into the upper surface of the rotator to produce the magnet flux. Once the mini-generator was placed on the solution surface, the motor catalyzed the decomposition of hydrogen peroxide. This generated a large amount of oxygen bubbles that caused the generator and integrated magnets to rotate at the air/water interface. Thus, the magnets passed under the coil area and induced a change in the magnet flux, thus generating electromotive forces. We also investigated experimental factors, that is, the concentration of hydrogen peroxide and the turns of the solenoid coil, and found that the mini-generator gave the highest output in a hydrogen peroxide solution with a concentration of 10 wt % and under a coil with 9000 turns. Through combining the stable superhydrophobicity and catalyst, we realized electricity generation for a long duration, which could last for 26 000 s after adding H2O2 only once. We believe this work provides a simple process for the development of horizontal motion and provides a new path for energy reutilization.

  3. Sensitization and quenching in the conversion of light energy into chemical energy. Progress report, February 1, 1979-January 31, 1980. [Benzylic chlorides

    Energy Technology Data Exchange (ETDEWEB)

    Cristol, S.J.

    1979-09-01

    Data have been accumulated on the rates of excitation transfer from acetone or acetophenone sensitizers to several benzylic chlorides in acetonitrile-t-butyl alcohol or acetone-t-butyl alcohol and on the lifetimes of the excited triplet intermediates leading to solvolysis products (arylmethyl t-butyl ethers and arylmethanols). Lifetimes were found to be in the 0-2 nsec range. In direct irradiation, in t-butyl alcohol or acetonitrile-t-butyl alcohol, t-butyl ethers are formed from intermediates which are either singlets or are triplets of short lifetimes (0-2 nsec). Long-lived triplets, which do not lead to t-butyl ethers or to other products, but which decay to starting materials, and which arise by intersystem crossing from excited singlet states, were discovered by their ability to isomerize cis-piperylene (Hammond-Lamola quenching). These hidden triplets were shown to be produced as well by excitation transfer from benzophenone. They represent a large fraction of the energy wastage in this system. Work has begun on the preparation of materials for study of optically active benzylic chloride solvolyses, for study of optically active benzylic chloride solvolyses, for study of intramolecular (2 + 2) cycloadditions and for di-..pi..-methane studies, in our attempts to understand the mechanistic details of these important photochemical reactions.

  4. A novel method for production of activated carbon from waste tea by chemical activation with microwave energy

    Energy Technology Data Exchange (ETDEWEB)

    Emine Yagmur; Meryem Ozmak; Zeki Aktas [Ankara University, Ankara (Turkey). Faculty of Engineering

    2008-11-15

    This study presents the production of activated carbon from waste tea. Activated carbons were prepared by phosphoric acid activation with and without microwave treatment and carbonisation of the waste tea under nitrogen atmosphere at various temperatures and different phosphoric acid/precursor impregnation ratios. The surface properties of the activated carbons were investigated by elemental analysis, BET surface area, SEM, FTIR. Prior to heat treatment conducted in a furnace, the mixture of the waste tea and H{sub 3}PO{sub 4} was treated with microwave heating. The maximum BET surface area was 1157 m{sup 2}/g for the sample treated with microwave energy and then carbonised at 350{sup o}C. In case of application of conventional method, the BET surface area of the resultant material was 928.8 m{sup 2}/g using the same precursor and conditions. According to the Dubinin-Radushkevich (DR) method the micropore surface area for the sample treated with microwave energy was higher than the sample obtained from the conventional method. Results show that microwave heating reasonably influenced the micropore surface area of the samples as well as the BET surface area. The samples activated were also characterised in terms of the cumulative pore and micropore volumes according to the BJH, DR and t-methods, respectively. 35 refs., 6 figs., 4 tabs.

  5. Chiral Symmetry Restoration with a Chiral Chemical Potential: the Role of Momentum Dependent Quark Self-energy

    CERN Document Server

    Ruggieri, M

    2016-01-01

    In this article we study restoration of chiral symmetry at finite temperature for quark matter with a chiral chemical potential, $\\mu_5$, by means of a nonlocal Nambu-Jona-Lasinio model. This model allows to introduce in the simplest way possible a Euclidean momentum, $p_E$, dependent quark mass function which decays (neglecting logarithms) as $1/p_E^2$ for large $p_E$ in agreement with asymptotic behaviour expected in presence of a nonperturbative quark condensate. We show that the momentum dependence of the quark mass function, which has been neglected in all of the previous model studies, drastically affects the dependence of the critical temperature versus $\\mu_5$. We explain this in terms of a natural removal of ultraviolet modes at $T>0$ in the gap equation, as well as of the natural addition of these modes at $T=0$ which help to catalyze chiral symmetry breaking. As a result we find that within this model the critical temperature increases with $\\mu_5$.

  6. Liquid hot water pretreatment of energy grasses and its influence of physico-chemical changes on enzymatic digestibility.

    Science.gov (United States)

    Yu, Qiang; Liu, Jing; Zhuang, Xinshu; Yuan, Zhenhong; Wang, Wen; Qi, Wei; Wang, Qiong; Tan, Xuesong; Kong, Xiaoying

    2016-01-01

    Pennisetum hybrid I, II and switchgrass were pretreated with liquid hot water to enhance the release of sugars. The optimum hydrolysis factor for three energy grasses was 5.98, and the total xylose yield was 88.4%, 98.1% and 83.6% for grass I, II and S. It was indicated that the ratio of syringyl and guaiacyl units of lignin played an important role on the hemicellulose hydrolysis in LHW than branch degree, but latter contributed more on the characterization of xylooligomers degree of polymerization. Moreover, the analysis of multi-scale changes of substrate suggested that cellulose crystallinity index and degree of polymerization seemed no direct relationships for increase of enzymatic digestibility. While lignin barrier was the main factor limiting efficiency of sugar release, and Pennisetum hybrid with low lignin content and high sugar recovery was proved to be a prospective plant feedstock for cellulosic ethanol production.

  7. Chemical and electrochemical behavior of the Cr(3)/Cr(2) half cell in the NASA Redox Energy Storage System

    Science.gov (United States)

    Johnson, D. A.; Reid, M. A.

    1982-01-01

    The Cr(III) complexes in the NASA Redox Energy Storage System were isolated and identified as Cr(H2O)6(+3) and Cr(H2O)5Cl(+2) by ion exchange chromatography and visible spectrophotometry. The cell reactions during charge-discharge cycles were followed by means of visible spectrophotometry. The spectral bands were resolved into component peaks and concentrations calculated using Beer's Law. During the charge mode Cr(H2O)5Cl(+2) is reduced to Cr(H2O)5Cl(+) and during the discharge mode Cr(H2O)5Cl(+) is oxidized back to Cr(H2O)5Cl(+2). Both electrode reactions occur via a chloride-bridge inner-sphere reaction pathway. Hysteresis effects can be explained by the slow attainment of equilibrium between Cr(H2O)6(+3) and Cr(H2O)5Cl(+2).

  8. Standard Gibbs free energies of reactions of ozone with free radicals in aqueous solution: quantum-chemical calculations.

    Science.gov (United States)

    Naumov, Sergej; von Sonntag, Clemens

    2011-11-01

    Free radicals are common intermediates in the chemistry of ozone in aqueous solution. Their reactions with ozone have been probed by calculating the standard Gibbs free energies of such reactions using density functional theory (Jaguar 7.6 program). O(2) reacts fast and irreversibly only with simple carbon-centered radicals. In contrast, ozone also reacts irreversibly with conjugated carbon-centered radicals such as bisallylic (hydroxycylohexadienyl) radicals, with conjugated carbon/oxygen-centered radicals such as phenoxyl radicals, and even with nitrogen- oxygen-, sulfur-, and halogen-centered radicals. In these reactions, further ozone-reactive radicals are generated. Chain reactions may destroy ozone without giving rise to products other than O(2). This may be of importance when ozonation is used in pollution control, and reactions of free radicals with ozone have to be taken into account in modeling such processes.

  9. Graphene oxide/α-Bi(2)O(3) composites for visible-light photocatalysis, chemical catalysis, and solar energy conversion.

    Science.gov (United States)

    Som, Tirtha; Troppenz, Gerald V; Wendt, R Robert; Wollgarten, Markus; Rappich, Jörg; Emmerling, Franziska; Rademann, Klaus

    2014-03-01

    The growing challenges of environmental purification by solar photocatalysis, precious-metal-free catalysis, and photocurrent generation in photovoltaic cells receive the utmost global attention. Here we demonstrate a one-pot, green chemical synthesis of a new stable heterostructured, ecofriendly, multifunctional microcomposite that consists of α-Bi2 O3 microneedles intercalated with anchored graphene oxide (GO) microsheets (1.0 wt %) for the above-mentioned applications on a large economical scale. The bare α-Bi2 O3 microneedles display two times better photocatalytic activities than commercial TiO2 (Degussa-P25), whereas the GO-hybridized composite exhibits approximately four to six times enhanced photocatalytic activities than the neat TiO2 photocatalyst in the degradation of colored aromatic organic dyes (crystal violet and rhodamine 6G) under visible-light irradiation (300 W tungsten lamp). The highly efficient activity is associated with the strong surface adsorption ability of GO for aromatic dye molecules, the high carrier acceptability, and the efficient electron-hole pair separation in Bi2 O3 by individual adjoining GO sheets. The introduction of Ag nanoparticles (2.0 wt %) further enhances the photocatalytic performance of the composite over eightfold because of a plasmon-induced electron-transfer process from Ag nanoparticles through the GO sheets into the conduction band of Bi2 O3 . The new composites are also catalytically active and catalyze the reduction of 4-nitrophenol to 4-aminophenol in the presence of borohydride ions. Photoanodes assembled from GO/α-Bi2 O3 and Ag/GO/α-Bi2 O3 composites display an improved photocurrent response (power conversion efficiency ∼20 % higher) over those prepared without GO in dye-sensitized solar cells.

  10. Application of PLC Control System in the Energy Chemical Industry%浅析PLC控制系统在能源化工的应用

    Institute of Scientific and Technical Information of China (English)

    胡青龙

    2015-01-01

    Different models of Siemens PLC control system are introduced in the energy chemical industry, the application of detailed Siemens S7-200 PLC and FS300 Modbus RTU communication program between gas alarm controller, and Siemens S7-200 and S7-300 DP communication between partial sent procedures,simple and convenient system programming,reliable operation.%介绍西门子不同型号的PLC控制系统在能源化工中的应用,详细叙述西门子S7-200PLC与FS300气体报警控制器之间的Modbus RTU通讯程序以及西门子S7-200与S7-300之间DP通讯分批发送程序,系统编程简单方便,运行可靠。

  11. Effects of Exothermic/Endothermic Chemical Reactions with Arrhenius Activation Energy on MHD Free Convection and Mass Transfer Flow in Presence of Thermal Radiation

    Directory of Open Access Journals (Sweden)

    Kh. Abdul Maleque

    2013-01-01

    Full Text Available A local similarity solution of unsteady MHD natural convection heat and mass transfer boundary layer flow past a flat porous plate within the presence of thermal radiation is investigated. The effects of exothermic and endothermic chemical reactions with Arrhenius activation energy on the velocity, temperature, and concentration are also studied in this paper. The governing partial differential equations are reduced to ordinary differential equations by introducing locally similarity transformation (Maleque (2010. Numerical solutions to the reduced nonlinear similarity equations are then obtained by adopting Runge-Kutta and shooting methods using the Nachtsheim-Swigert iteration technique. The results of the numerical solution are obtained for both steady and unsteady cases then presented graphically in the form of velocity, temperature, and concentration profiles. Comparison has been made for steady flow ( and shows excellent agreement with Bestman (1990, hence encouragement for the use of the present computations.

  12. Catalysis for biomass and CO2 use through solar energy: opening new scenarios for a sustainable and low-carbon chemical production.

    Science.gov (United States)

    Lanzafame, Paola; Centi, Gabriele; Perathoner, Siglinda

    2014-11-21

    The use of biomass, bio-waste and CO2 derived raw materials, the latter synthesized using H2 produced using renewable energy sources, opens new scenarios to develop a sustainable and low carbon chemical production, particularly in regions such as Europe lacking in other resources. This tutorial review discusses first this new scenario with the aim to point out, between the different possible options, those more relevant to enable this new future scenario for the chemical production, commenting in particular the different drivers (economic, technological and strategic, environmental and sustainability and socio-political) which guide the selection. The case of the use of non-fossil fuel based raw materials for the sustainable production of light olefins is discussed in more detail, but the production of other olefins and polyolefins, of drop-in intermediates and other platform molecules are also analysed. The final part discusses the role of catalysis in establishing this new scenario, summarizing the development of catalysts with respect to industrial targets, for (i) the production of light olefins by catalytic dehydration of ethanol and by CO2 conversion via FTO process, (ii) the catalytic synthesis of butadiene from ethanol, butanol and butanediols, and (iii) the catalytic synthesis of HMF and its conversion to 2,5-FDCA, adipic acid, caprolactam and 1,6-hexanediol.

  13. Chemical and physical erosion of carbon and metallic substrates containing lithium during low-energy deuterium ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Nieto-Perez, M., E-mail: mnietop@ipn.mx [CICATA-IPN, Cerro Blanco 141 Cimatario, Queretaro, QRO 76090 (Mexico); Allain, J.P., E-mail: allain@purdue.edu [Purdue University, West Lafayette, IN 47907 (United States); Birck Nanotechnology Center, Discovery Park, Purdue University, West Lafayette, IN 47907 (United States); Heim, B.; Taylor, C.N. [Purdue University, West Lafayette, IN 47907 (United States)

    2011-08-01

    Lithium deposition on Grade ATJ graphite substrates and metallic substrates under low-energy D{sub 2}{sup +} irradiation are compared. Transient and steady-state release rate of ejected species are measured for non-lithiated and lithiated ATJ graphite surfaces. Irradiation fluxes of order 10{sup 15} cm{sup -2} s{sup -1} exposed samples while ejected species are monitored with a line-of-sight quadrupole mass spectrometer. For lithiated ATJ graphite the dominant D emission channels are D{sub 2}O and HDO and indicate the importance of lithium, water breakdown at the surface and oxide formation on desorption dynamics. Exponential decay in the transient release rate of ejected species is found for lithiated ATJ graphite, indicating that near surface super-saturation of D atoms at the vacuum interface in the presence of lithium atoms. In situ X-ray photoelectron spectroscopy (XPS) surface analysis corroborates this result. Lithium-coatings on Mo substrates demonstrate high sputtering rates; however depleted Li/Mo surfaces are quickly recovered when surfaces are heated to temperatures near 500 K.

  14. Effects of digestible protein to energy ratios on growth and carcass chemical composition of siamese fighting fish (Betta splendens

    Directory of Open Access Journals (Sweden)

    Marcos Vinicius Antunes de Lemos

    2014-02-01

    Full Text Available The expansion in the market of ornamental fish depends on the intensification of production systems and the generation of appropriate technologies. Therefore, it is necessary to know the nutritional requirements of each species for the formulation of nutritionally balanced diets. A 30-day feeding trial was undertaken to evaluate the effects of different dietary digestible protein to energy ratio in diets for Betta splendens fingerlings. Fifty-six all-male B. splendens with 1.03 ± 0.11 g average weight were randomly stocked into 56 1L-aquaria in a completely randomized design with a 2 x 4 factorial arrangement, comprising eight treatments and seven replication. Each fish was considered an experimental unit. Diets were formulated to contain 28.0, 35.0, 42.0 and 49.0% DP and 3,600 and 3,200 kcal/kg DE. The growth parameters evaluated in this trial were weight gain (WG, feed intake (FI, feed conversion ratio (FCR, protein efficiency ratio (PER and specific growth rate (SGR. No difference (P > 0.05 was observed for WG, FCR and SGR. However, a higher FI was observed for fish fed diets containing 42.0% DP (P < 0.05. A positive effect of DP and DE on PER was observed in this study. Generally, according to the increase of DE levels, a reduction on PER was observed. Based on this experimental condition, we recommend the use of 28.0% DP and 3,200 kcal/kg DE in diets for B. splendens.

  15. Quantum-Chemical Studies on Excitation Energy Transfer Processes in BODIPY-Based Donor-Acceptor Systems.

    Science.gov (United States)

    Spiegel, J Dominik; Kleinschmidt, Martin; Larbig, Alexander; Tatchen, Jörg; Marian, Christel M

    2015-09-08

    BODIPY-based excitation energy transfer (EET) cassettes are experimentally extensively studied and serve as excellent model systems for the investigation of photophysical processes, since they occur in any photosynthetic system and in organic photovoltaics. In the present work, the EET rates in five BODIPY-based EET cassettes in which anthracene serves as the donor have been determined, employing the monomer transition density approach (MTD) and the ideal dipole approximation (IDA). To this end, a new computer program has been devised that calculates the direct and exchange contributions to the excitonic coupling (EC) matrix element from transition density matrices generated by a combined density functional and multireference configuration interaction (DFT/MRCI) calculation for the monomers. EET rates have been calculated according to Fermi's Golden Rule from the EC and the spectral overlap, which was obtained from the calculated vibrationally resolved emission and absorption spectra of donor and acceptor, respectively. We find that the direct contribution to the EC matrix element is dominant in the studied EET cassettes. Furthermore, we show that the contribution of the molecular linker to the EET rate cannot be neglected. In our best fragment model, the molecular linker is attached to the donor moiety. For cassettes in which the transition dipole moments of donor and acceptor are oriented in parallel manner, our results confirm the experimental findings reported by Kim et al. [J. Phys. Chem. A 2006, 110, 20-27]. In cassettes with a perpendicular orientation of the donor and acceptor transition dipole moments, dynamic effects turn out to be important.

  16. Mixed inhibition of adenosine deaminase activity by 1,3-dinitrobenzene: a model for understanding cell-selective neurotoxicity in chemically-induced energy deprivation syndromes in brain.

    Science.gov (United States)

    Wang, Yipei; Liu, Xin; Schneider, Brandon; Zverina, Elaina A; Russ, Kristen; Wijeyesakere, Sanjeeva J; Fierke, Carol A; Richardson, Rudy J; Philbert, Martin A

    2012-02-01

    Astrocytes are acutely sensitive to 1,3-dinitrobenzene (1,3-DNB) while adjacent neurons are relatively unaffected, consistent with other chemically-induced energy deprivation syndromes. Previous studies have investigated the role of astrocytes in protecting neurons from hypoxia and chemical injury via adenosine release. Adenosine is considered neuroprotective, but it is rapidly removed by extracellular deaminases such as adenosine deaminase (ADA). The present study tested the hypothesis that ADA is inhibited by 1,3-DNB as a substrate mimic, thereby preventing adenosine catabolism. ADA was inhibited by 1,3-DNB with an IC(50) of 284 μM, Hill slope, n = 4.8 ± 0.4. Native gel electrophoresis showed that 1,3-DNB did not denature ADA. Furthermore, adding Triton X-100 (0.01-0.05%, wt/vol), Nonidet P-40 (0.0015-0.0036%, wt/vol), or bovine serum albumin (0.05 mg/ml or changing [ADA] (0.2 and 2 nM) did not substantially alter the 1,3-DNB IC(50) value. Likewise, dynamic light scattering showed no particle formation over a (1,3-DNB) range of 149-1043 μM. Kinetics revealed mixed inhibition with 1,3-DNB binding to ADA (K(I) = 520 ± 100 μM, n = 1 ± 0.6) and the ADA-adenosine complex (K(IS) = 262 ± 7 μM, n = 6 ± 0.6, indicating positive cooperativity). In accord with the kinetics, docking predicted binding of 1,3-DNB to the active site and three peripheral sites. In addition, exposure of DI TNC-1 astrocytes to 10-500 μM 1,3-DNB produced concentration-dependent increases in extracellular adenosine at 24 h. Overall, the results demonstrate that 1,3-DNB is a mixed inhibitor of ADA and may thus lead to increases in extracellular adenosine. The finding may provide insights to guide future work on chemically-induced energy deprivation.

  17. Nanometals for Solar-to-Chemical Energy Conversion: From Semiconductor-Based Photocatalysis to Plasmon-Mediated Photocatalysis and Photo-Thermocatalysis.

    Science.gov (United States)

    Meng, Xianguang; Liu, Lequan; Ouyang, Shuxin; Xu, Hua; Wang, Defa; Zhao, Naiqin; Ye, Jinhua

    2016-08-01

    Nanometal materials play very important roles in solar-to-chemical energy conversion due to their unique catalytic and optical characteristics. They have found wide applications from semiconductor photocatalysis to rapidly growing surface plasmon-mediated heterogeneous catalysis. The recent research achievements of nanometals are reviewed here, with regard to applications in semiconductor photocatalysis, plasmonic photocatalysis, and plasmonic photo-thermocatalysis. As the first important topic discussed here, the latest progress in the design of nanometal cocatalysts and their applications in semiconductor photocatalysis are introduced. Then, plasmonic photocatalysis and plasmonic photo-thermocatalysis are discussed. A better understanding of electron-driven and temperature-driven catalytic behaviors over plasmonic nanometals is helpful to bridge the present gap between the communities of photocatalysis and conventional catalysis controlled by temperature. The objective here is to provide instructive information on how to take the advantages of the unique functions of nanometals in different types of catalytic processes to improve the efficiency of solar-energy utilization for more practical artificial photosynthesis.

  18. Molecular level control of nanoscale composition and morphology: Toward photocatalytic nanocomposites for solar-to-chemical energy conversion of biomass

    Energy Technology Data Exchange (ETDEWEB)

    Ruberu, Thanthrige P. [Iowa State Univ., Ames, IA (United States)

    2013-01-01

    Understanding the factors influencing nanocrystal formation is a challenge yet to be realized. In comparison to the large number of studies on nanocrystal synthesis and their applications, the number of studies on the effect of the precursor chemistry on nanocrystal composition and shape remains low. Although photochemical fabrication of metalsemiconductor nano-heterostructures is reported in literature, control over the free particle formation and the site of metal deposition have not been achieved. Moreover, utilization of metal- semiconductor nano-heterostructures in photocatalytic reactions other than water splitting is hardly explored. In this thesis, we studied the effect of chalcogenide precursor reactivity on the composition, morphology and the axial anisotropy of cadmiumchalcogenide nanocrystals. We also investigated the influence of the irradiation wavelength in synthesizing metal-semiconductor nano-heterostructures. Finally, we showed that metal semiconductor nano-heterostructures can be used as a photocatalyst for alcohol dehydrogenation reactions. We explored the pathways for the formation of Pt and Pd nanoparticles on CdS and CdS{sub 0.4}Se{sub 0.6} nanorods. This study revealed that the wavelength of irradiation is critical to control free-standing vs. bound metal (Pt and Pd) nanoparticles to semiconductor. Additionally, we observed that metal photodeposition occurs on specific segments of axially anisotropic, compositionally graded CdS0.4Se0.6 nanorods due to the band-gap differential between their nano-domains. We used semiconductor-metal heterostructures for sunlightdriven dehydrogenation and hydrogenolysis of benzyl alcohol. Heterostructure composition dictates activity (turnovers) and product distribution. A few metal (Pt, Pd) islands on the semiconductor surface significantly enhance activity and selectivity and also greatly stabilize the semiconductor against photoinduced etching and degradation.

  19. Ionic liquid assisted chemical strategy to TiO2 hollow nanocube assemblies with surface-fluorination and nitridation and high energy crystal facet exposure for enhanced photocatalysis.

    Science.gov (United States)

    Yu, Shengli; Liu, Baocang; Wang, Qin; Gao, Yuxi; Shi, Ying; Feng, Xue; An, Xiaoting; Liu, Lixia; Zhang, Jun

    2014-07-09

    Realization of anionic nonmetal doping and high energy crystal facet exposure in TiO2 photocatalysts has been proven to be an effective approach for significantly improving their photocatalytic performance. A facile strategy of ionic liquid assisted etching chemistry by simply hydrothermally etching hollow TiO2 spheres composed of TiO2 nanoparticles with an ionic liquid of 1-butyl-3-methylimidazolium tetrafluoroborate without any other additives is developed to create highly active anatase TiO2 nanocubes and TiO2 nanocube assemblies. With this one-pot ionic liquid assisted etching process, the surface-fluorination and nitridation and high energy {001} crystal facets exposure can be readily realized simultaneously. Compared with the benchmark materials of P25 and TiO2 nanostructures with other hierarchical architectures of hollow spheres, flaky spheres, and spindles synthesized by hydrothermally etching hollow TiO2 spheres with nonionic liquid of NH4F, the TiO2 nanocubes and TiO2 nanocube assemblies used as efficient photocatalysts show super high photocatalytic activity for degradation of methylene blue, methyl orange, and rhodamine B, due to their surface-fluorination and nitridation and high energy crystal facet exposure. The ionic liquid assisted etching chemistry is facile and robust and may be a general strategy for synthesizing other metal oxides with high energy crystal facets and surface doping for improving photocatalytic activity.

  20. 双能量CT技术在肺孤立性结节中的诊断价值%Study on clinical significance of dual-energy computed tomography in diagnosis of solitary pulmonary nodule

    Institute of Scientific and Technical Information of China (English)

    刘迎军; 黄劲柏; 杨德维; 万迪虹

    2012-01-01

    Objective To evaluate of the significance of using dual - energy CT to detect calcium content in solitary pulmonary nodules ( SPN ) and to distinguish benign from malignant nodules. Methods Dual - energy CT ( 140 kV, 80 kV ) was performed for detection of calcium chloride contained phantom in patients with SPN, the CT Perfusion 3 software was used for imaging data processing to analyze the relationship between changes of CT value and calcium contents,and to study the calcium content of SPN in order to distinguish benign from malignant nodules. Results The concentration of calcium chloride in phantom was positively correlated with the increase in CT value with low energy ( 80 kV ) than high energy ( 140 kV ) ( P <0.001 ). The SPN containing calcium was also demonstrated for increased CT value in low energy scanning ( sensitivity 82% and specificity 86% , P <0.005 ). Conclusion The method applied to differentiate benign and malignant SPN with high clinical significance is worthy to be clinically applied.%目的 探讨双能量CT技术检测肺孤立性结节(SPN)内钙质含量,评价SPN良、恶性的价值.方法 用多层CT双能量(140 kV、80 kV)对氯化钙模体、SPN行靶区轴向扫描,图像数据使用CT Perfusion 3软件处理,分析18例SPN患者CT值变化与钙盐含量关系,评价SPN钙盐含量,判断其良、恶性.结果 氯化钙模体浓度与低能量(80 kV)比高能量(140 kV)时CT值的增加值呈正相关(P<0.001);SPN中以低能量比高能量时的CT值增加判断其良、恶性的敏感率为82%,特异性为86%,P<0.005.结论 双能量CT技术判断SPN的良、恶性有很高的临床价值.

  1. Energy Saving and Emission Control——an Inevitable Choice for China Coal Chemical Industry Development%节能减排是我国煤化工发展的必然选择

    Institute of Scientific and Technical Information of China (English)

    顾宗勤

    2012-01-01

    对煤化工产业进行节能减排的重要性和紧迫性进行系统分析,并对煤化工产业的发展方向和节能减排的新措施进行介绍。%To analyze the importance and urgency of energy saving and emission control in China coal chemical industry.To introduce the development trend of coal chemical industry.The new measures of energy saving and emission control are put forward.

  2. Decontamination Strategy for Large Area and/or Equipment Contaminated with Chemical and Biological Agents using a High Energy Arc Lamp (HEAL)

    Energy Technology Data Exchange (ETDEWEB)

    Schoske, Richard [ORNL; Kennedy, Patrick [ORNL; Duty, Chad E [ORNL; Smith, Rob R [ORNL; Huxford, Theodore J [ORNL; Bonavita, Angelo M [ORNL; Engleman, Greg [ORNL; Vass, Arpad Alexander [ORNL; Griest, Wayne H [ORNL; Ilgner, Ralph H [ORNL; Brown, Gilbert M [ORNL

    2009-04-01

    A strategy for the decontamination of large areas and or equipment contaminated with Biological Warfare Agents (BWAs) and Chemical Warfare Agents (CWAs) was demonstrated using a High Energy Arc Lamp (HEAL) photolysis system. This strategy offers an alternative that is potentially quicker, less hazardous, generates far less waste, and is easier to deploy than those currently fielded by the Department of Defense (DoD). For example, for large frame aircraft the United States Air Force still relies on the combination of weathering (stand alone in environment), air washing (fly aircraft) and finally washing the aircraft with Hot Soapy Water (HSW) in an attempt to remove any remaining contamination. This method is laborious, time consuming (upwards of 12+ hours not including decontamination site preparation), and requires large amounts of water (e.g., 1,600+ gallons for a single large frame aircraft), and generates large amounts of hazardous waste requiring disposal. The efficacy of the HEAL system was demonstrated using diisopropyl methyl phosphonate (DIMP) a G series CWA simulant, and Bacillus globigii (BG) a simulant of Bacillus anthracis. Experiments were designed to simulate the energy flux of a field deployable lamp system that could stand-off 17 meters from a 12m2 target area and uniformly expose a surface at 1360 W/m2. The HEAL system in the absence of a catalyst reduced the amount of B. globigii by five orders of magnitude at a starting concentration of 1.63 x 107 spores. In the case of CWA simulants, the HEAL system in the presence of the catalyst TiO2 effectively degraded DIMP sprayed onto a 100mm diameter Petri dish in 5 minutes.

  3. Chemical and Petrochemical Sector

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2009-07-01

    This publication is a background document on the global chemical and petrochemical sector for the IEA publication Energy Technology Transitions in Industry (IEA, 2009). It provides further, more detailed information on the methodology and data issues for energy efficiency indicators for the sector. The indicators discussed offer insight regarding the energy efficiency improvement potential in the short- to medium-term (by proven technologies).

  4. Energy partitioning in polyatomic chemical reactions: Quantum state resolved studies of highly exothermic atom abstraction reactions from molecules in the gas phase and at the gas-liquid interface

    Science.gov (United States)

    Zolot, Alexander M.

    This thesis recounts a series of experiments that interrogate the dynamics of elementary chemical reactions using quantum state resolved measurements of gas-phase products. The gas-phase reactions F + HCl → HF + Cl and F + H2O → HF + OH are studied using crossed supersonic jets under single collision conditions. Infrared (IR) laser absorption probes HF product with near shot-noise limited sensitivity and high resolution, capable of resolving rovibrational states and Doppler lineshapes. Both reactions yield inverted vibrational populations. For the HCl reaction, strongly bimodal rotational distributions are observed, suggesting microscopic branching of the reaction mechanism. Alternatively, such structure may result from a quantum-resonance mediated reaction similar to those found in the well-characterized F + HD system. For the H2O reaction, a small, but significant, branching into v = 2 is particularly remarkable because this manifold is accessible only via the additional center of mass collision energy in the crossed jets. Rotationally hyperthermal HF is also observed. Ab initio calculations of the transition state geometry suggest mechanisms for both rotational and vibrational excitation. Exothermic chemical reaction dynamics at the gas-liquid interface have been investigated by colliding a supersonic jet of F atoms with liquid squalane (C30H62), a low vapor pressure hydrocarbon compatible with the high vacuum environment. IR spectroscopy provides absolute HF( v,J) product densities and Doppler resolved velocity component distributions perpendicular to the surface normal. Compared to analogous gas-phase F + hydrocarbon reactions, the liquid surface is a more effective "heat sink," yet vibrationally excited populations reveal incomplete thermal accommodation with the surface. Non-Boltzmann J-state populations and hot Doppler lineshapes that broaden with HF excitation indicate two competing scattering mechanisms: (i) a direct reactive scattering channel

  5. Water Shortage Crisis in Energy and Chemical Bases of Ningxia, Inner Mongolia and Shaanxi Province%宁蒙陕能源化工基地水资源危机研究

    Institute of Scientific and Technical Information of China (English)

    安玉洁; 毕黎明

    2014-01-01

    Energy and Chemical Bases of Ningxia, Inner Mongolia and Shaanxi Province play the important position of energy security strategy. With the remarkable development energy and chemical ener-gy industry, water shortage has become the most important factor re-stricting the energy bases of economic and social development. Accord-ing to the investigation of water quantity and quality, analy the main water resources crisis of Energy and Chemical Bases.%宁蒙陕能源化工基地是我国重要的能源、重化工基地,近年来,在煤炭资源开发和煤化工产业高速增长的带动下,区域经济发展迅猛,但由于干旱少雨,水资源匮乏,缺水问题已成为制约经济社会发展的最重要因素之一。通过基地水资源水量水质现状调查,分析存在的主要问题和危机。

  6. Energy expenditure in myocardium of patients with myocardial infarction at different periods and its significance%心肌梗死不同时期患者心肌能量消耗变化及意义

    Institute of Scientific and Technical Information of China (English)

    梁健球; 白书昌; 李琛; 许顶立

    2013-01-01

    目的 探讨多普勒超声指标心肌能量消耗(MEE)在心肌梗死不同时期患者中的变化及临床意义.方法 选取确诊为心肌梗死、且无心力衰竭的患者51例,按诊断分为急性心肌梗死(AMI)组28例,陈旧性心肌梗死(OMI)组23例;选取同期行冠状动脉造影正常的30例作为正常对照(NOR)组.采用多普勒超声技术检测,计算左心室收缩末周向室壁应力(cESS)及MEE;检测血浆N末端前体B型钠尿肽(NT-proBNP);并行相关性分析.结果 与NOR组比较,AMI组和OMI组的cESS、MEE及lgNT proBNP明显升高,且AMI组较OMI组升高更明显(P<0.05).MEE与lgNT-proBNP呈正相关(r=0.605,P=0.0001),与左心室缩短分数和LVEF呈负相关(r=-0.393,-0.376,P=0.0001).结论 MEE能有效地评估不同时期心肌梗患者的心功能状态.%Objective To study the energy expenditure in myocardium of patients with myocardial infarction at different periods and its clinical significance.Methods Fifty-five patients with myocardial infarction but without heart failure were divided into acute myocardial infarction (AMI)group (n=28) and old myocardial infarction (OMI) group (n=23).Thirty patients with normal coronary angiography served as a normal control group.Their circumferential end-systolic wall stress (cESS) and energy expenditure in myocardium were detected by Doppler ultrasonography and their plasma NT-proBNP level was measured.Correlation of cESS and energy expenditure in myocardium with plasma NT-proBNP level was analyzed.Results The cESS,energy expenditure in myocardium and plasma NT-proBNP level were significantly higher in AMI group and OMI group than in normal control group and in AMI group than in OMI group (P<0.05).The energy expenditure in myocardium was positively related with the plasma NT-proBNP level (r=0.605,P=0.0001) and negatively related with the LVFS and LVEF (r=-0.393,-0.376,P =0.000 1).Conclusion Energy expenditure in myocardium can effectively assess the heart function

  7. Chemical characterization of groundwater in the area occupied by the cemetery: use of fluorescence spectrometry X-ray energy dispersive (EDXRF

    Directory of Open Access Journals (Sweden)

    Fernando Ernesto Ucker

    2012-12-01

    Full Text Available Generally, the burial of human corpses can contribute to groundwater pollution by the contact of leachate generated from the decomposition of bodies in the unsaturated zone of the subsoil. This process has been investigated in this work that aimed to determine the overall quality of groundwater in the zone occupied by the cemetery. The fluorescence spectrometry X-ray Energy Dispersive (EDXRF technique was used for groundwater chemical characterization. Five monitoring wells were constructed according to Brazilian norms. The water level fluctuation, the potentiometric surface and the concentrations of the elements calcium, copper, iron, phosphorus and silicon were estimated. The water level appeared quite shallow, ranging between 0.48 to 0.95 m in the dry season. The concentrations range for calcium varied from 4.65 to 17.85 mg L-1, for copper 0.02 ± 0.29 mg L-1, iron 0.57 to 15.96 mg L-1, phosphorus 12.00 to 13.98 mg L-1, and silicon 35.55 to 79.12 mg L-1. It is concluded that the use of EDXRF techniques proved to be rapid and efficient for monitoring the constituents in the groundwater collected in wells under the influence of graveyard in silt-clay soil.

  8. Chemical Analysis of Different Parts of Date Palm (Phoenix dactylifera L. Using Ultimate, Proximate and Thermo-Gravimetric Techniques for Energy Production

    Directory of Open Access Journals (Sweden)

    Ramadan A. Nasser

    2016-05-01

    Full Text Available The objective of the study was to analyze chemical structure of date palm (Phoenix dactylifera L. by employing ultimate, proximate and thermo-gravimetric techniques. Samples from different anatomical parts of date palm, namely trunk, frond base, frond midrib, leaflets, coir, fruit stem, date stone, and fruit empty bunches were considered for the experiments. Based on the findings in this work palm leaflet samples gave the highest amount of extractives content (32.9%, followed by date palm stone specimens with 31.5%. Cellulose content values of 32.8% and 47.5% were obtained for date palm stone and palm coir samples, respectively. Overall the hemicellulose contents of all samples were relatively similar to those of typical wood or non-wood lignocellulosic materials with the two exceptions of palm coir and palm leaflets. Both palm coir and palm leaflet specimens had 12.6% and 16.1% hemicellulose content. Volatile matter values of 74.3% and 87.5% were determined for leaflets and fruit empty bunch samples. The ash content of the samples ranged from 1.4% for date stone to 15.2% for palm leaflet samples. The thermal decomposition was completed below a temperature of 500 °C with an exception of those samples taken from palm leaflets. Taken together the data indicate that date palm stone and palm coir revealed could be more viable for renewable energy production than the other specimens considered in this work.

  9. Taking advantage of natural gas for the energy and fuel supply for the Brazilian energy intensive industries: aluminium, siderurgy and chemical products; O aproveitamento do gas natural para o suprimento de energia e combustivel para as industrias energointensivas brasileiras: aluminio, siderurgia e produtos quimicos

    Energy Technology Data Exchange (ETDEWEB)

    Romero, Jose Fernando Leme [Universidade Sao Paulo (USP), SP (Brazil). Programa Interunidades de Pos Graduacao em Energia]. E-mail: romero@iee.usp.br

    2006-07-01

    This work intend to analyse natural gas success in the energy generation for siderurgy industry, aluminium and basic organic chemical products. There is a necessity to inform economy-policy and the energy policy relationship, showing the Brazilian State actuation in the economic development mechanism and electric energy supply. Cast iron and iron, metals and no-irons are considered as electric intensives and energy intensives industry activities. These are sectors that produce merchandises for exportation and spend many quantities of electrical energy for each produced physical unity of law aggregate economic value. (author)

  10. Energy, Environmental, and Economic Analyses of Design Concepts for the Co-Production of Fuels and Chemicals with Electricity via Co-Gasification of Coal and Biomass

    Energy Technology Data Exchange (ETDEWEB)

    Eric Larson; Robert Williams; Thomas Kreutz; Ilkka Hannula; Andrea Lanzini; Guangjian Liu

    2012-03-11

    The overall objective of this project was to quantify the energy, environmental, and economic performance of industrial facilities that would coproduce electricity and transportation fuels or chemicals from a mixture of coal and biomass via co-gasification in a single pressurized, oxygen-blown, entrained-flow gasifier, with capture and storage of CO{sub 2} (CCS). The work sought to identify plant designs with promising (Nth plant) economics, superior environmental footprints, and the potential to be deployed at scale as a means for simultaneously achieving enhanced energy security and deep reductions in U.S. GHG emissions in the coming decades. Designs included systems using primarily already-commercialized component technologies, which may have the potential for near-term deployment at scale, as well as systems incorporating some advanced technologies at various stages of R&D. All of the coproduction designs have the common attribute of producing some electricity and also of capturing CO{sub 2} for storage. For each of the co-product pairs detailed process mass and energy simulations (using Aspen Plus software) were developed for a set of alternative process configurations, on the basis of which lifecycle greenhouse gas emissions, Nth plant economic performance, and other characteristics were evaluated for each configuration. In developing each set of process configurations, focused attention was given to understanding the influence of biomass input fraction and electricity output fraction. Self-consistent evaluations were also carried out for gasification-based reference systems producing only electricity from coal, including integrated gasification combined cycle (IGCC) and integrated gasification solid-oxide fuel cell (IGFC) systems. The reason biomass is considered as a co-feed with coal in cases when gasoline or olefins are co-produced with electricity is to help reduce lifecycle greenhouse gas (GHG) emissions for these systems. Storing biomass-derived CO

  11. Chemical Emergencies

    Science.gov (United States)

    When a hazardous chemical has been released, it may harm people's health. Chemical releases can be unintentional, as in the case of an ... the case of a terrorist attack with a chemical weapon. Some hazardous chemicals have been developed by ...

  12. Three methods to measure RH bond energies

    Energy Technology Data Exchange (ETDEWEB)

    Berkowitz, J. [Argonne National Lab., IL (United States); Ellison, G.B. [Univ. of Colorado, Boulder, CO (United States). Dept. of Chemistry and Biochemistry; Gutman, D. [Catholic Univ. of America, Washington, DC (United States). Dept. of Chemistry

    1993-03-21

    In this paper the authors compare and contrast three powerful methods for experimentally measuring bond energies in polyatomic molecules. The methods are: radical kinetics; gas phase acidity cycles; and photoionization mass spectroscopy. The knowledge of the values of bond energies are a basic piece of information to a chemist. Chemical reactions involve the making and breaking of chemical bonds. It has been shown that comparable bonds in polyatomic molecules, compared to the same bonds in radicals, can be significantly different. These bond energies can be measured in terms of bond dissociation energies.

  13. Energies; Energies

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2003-07-01

    In the framework of the National Debate on the energies in a context of a sustainable development some associations for the environment organized a debate on the nuclear interest facing the renewable energies. The first part presents the nuclear energy as a possible solution to fight against the greenhouse effect and the associated problem of the wastes management. The second part gives information on the solar energy and the possibilities of heat and electric power production. A presentation of the FEE (French wind power association) on the situation and the development of the wind power in France, is also provided. (A.L.B.)

  14. Pathophysiological significance of the two-pore domain K+ channel K2P5.1 in splenic CD4+CD25− T cell subset from a chemically-induced murine inflammatory bowel disease model

    Science.gov (United States)

    Nakakura, Sawa; Matsui, Miki; Sato, Aya; Ishii, Mizuki; Endo, Kyoko; Muragishi, Sayaka; Murase, Miki; Kito, Hiroaki; Niguma, Hiroki; Kurokawa, Natsumi; Fujii, Masanori; Araki, Masatake; Araki, Kimi; Ohya, Susumu

    2015-01-01

    The alkaline pH-activated, two-pore domain K+ channel K2P5.1 (also known as TASK2/KCNK5) plays an important role in maintaining the resting membrane potential, and contributes to the control of Ca2+ signaling in several types of cells. Recent studies highlighted the potential role of the K2P5.1 K+ channel in the pathogenesis of autoimmune diseases such as rheumatoid arthritis and multiple sclerosis. The aim of the present study was to elucidate the pathological significance of the K2P5.1 K+ channel in inflammatory bowel disease (IBD). The degrees of colitis, colonic epithelial damage, and colonic inflammation were quantified in the dextran sulfate sodium-induced mouse IBD model by macroscopic and histological scoring systems. The expression and functional activity of K2P5.1 in splenic CD4+ T cells were measured using real-time PCR, Western blot, and fluorescence imaging assays. A significant increase was observed in the expression of K2P5.1 in the splenic CD4+ T cells of the IBD model. Concomitant with this increase, the hyperpolarization response induced by extracellular alkaline pH was significantly larger in the IBD model with the corresponding intracellular Ca2+ rises. The expression of K2P5.1 was higher in CD4+CD25− T cells than in CD4+CD25+ regulatory T cells. The knockout of K2P5.1 in mice significantly suppressed the disease responses implicated in the IBD model. Alternations in intracellular Ca2+ signaling following the dysregulated expression of K2P5.1 were associated with the disease pathogenesis of IBD. The results of the present study suggest that the K2P5.1 K+ channel in CD4+CD25− T cell subset is a potential therapeutic target and biomarker for IBD. PMID:26578971

  15. Energy storage

    CERN Document Server

    Brunet, Yves

    2013-01-01

    Energy storage examines different applications such as electric power generation, transmission and distribution systems, pulsed systems, transportation, buildings and mobile applications. For each of these applications, proper energy storage technologies are foreseen, with their advantages, disadvantages and limits. As electricity cannot be stored cheaply in large quantities, energy has to be stored in another form (chemical, thermal, electromagnetic, mechanical) and then converted back into electric power and/or energy using conversion systems. Most of the storage technologies are examined: b

  16. Acetic acid treatment in S. cerevisiae creates significant energy deficiency and nutrient starvation that is dependent on the activity of the mitochondrial transcriptional complex Hap2-3-4-5.

    Science.gov (United States)

    Kitanovic, Ana; Bonowski, Felix; Heigwer, Florian; Ruoff, Peter; Kitanovic, Igor; Ungewiss, Christin; Wölfl, Stefan

    2012-01-01

    Metabolic pathways play an indispensable role in supplying cellular systems with energy and molecular building blocks for growth, maintenance and repair and are tightly linked with lifespan and systems stability of cells. For optimal growth and survival cells rapidly adopt to environmental changes. Accumulation of acetic acid in stationary phase budding yeast cultures is considered to be a primary mechanism of chronological aging and induction of apoptosis in yeast, which has prompted us to investigate the dependence of acetic acid toxicity on extracellular conditions in a systematic manner. Using an automated computer controlled assay system, we investigated and model the dynamic interconnection of biomass yield- and growth rate-dependence on extracellular glucose concentration, pH conditions and acetic acid concentration. Our results show that toxic concentrations of acetic acid inhibit glucose consumption and reduce ethanol production. In absence of carbohydrates uptake, cells initiate synthesis of storage carbohydrates, trehalose and glycogen, and upregulate gluconeogenesis. Accumulation of trehalose and glycogen, and induction of gluconeogenesis depends on mitochondrial activity, investigated by depletion of the Hap2-3-4-5 complex. Analyzing the activity of glycolytic enzymes, glyceraldehyde-3-phosphate dehydrogenase (GAPDH), pyruvate kinase (PYK), and glucose-6-phosphate dehydrogenase (G6PDH) we found that while high acetic acid concentration increased their activity, lower acetic acids concentrations significantly inhibited these enzymes. With this study we determined growth and functional adjustment of metabolism to acetic acid accumulation in a complex range of extracellular conditions. Our results show that substantial acidification of the intracellular environment, resulting from accumulation of dissociated acetic acid in the cytosol, is required for acetic acid toxicity, which creates a state of energy deficiency and nutrient starvation.

  17. Chemical Engineering in Space

    Science.gov (United States)

    Lobmeyer, Dennis A.; Meneghelli, Barry; Steinrock, Todd (Technical Monitor)

    2001-01-01

    The aerospace industry has long been perceived as the domain of both physicists and mechanical engineers. This perception has endured even though the primary method of providing the thrust necessary to launch a rocket into space is chemical in nature. The chemical engineering and chemistry personnel behind the systems that provide access to space have labored in the shadows of the physicists and mechanical engineers. As exploration into the cosmos moves farther away from Earth, there is a very distinct need for new chemical processes to help provide the means for advanced space exploration. The state of the art in launch systems uses chemical propulsion systems, primarily liquid hydrogen and liquid oxygen, to provide the energy necessary to achieve orbit. As we move away from Earth, there are additional options for propulsion. Unfortunately, few of these options can compare to the speed or ease of use provided by the chemical propulsion agents. It is with great care and significant cost that gaseous compounds such as hydrogen and oxygen are liquefied and become dense enough to use for rocket fuel. These low-temperature liquids fall within a specialty area known as cryogenics. Cryogenics, the science and art of producing cold operating conditions for use on Earth, in orbit, or on some other nonterrestrial body, has become increasingly important to our ability to travel within our solar system. The production of cryogenic fuels and the long-term storage of these fluids are necessary for travel. As our explorations move farther away from Earth, we need to address how to produce the necessary fuels to make a round-trip. The cost and the size of these expeditions are extreme at best. If we take everything necessary for our survival for the round-trip, we invalidate any chance of travel in the near future. As with the early explorers on Earth, we need to harvest much of our energy and our life support from the celestial bodies. The in situ production of these energy

  18. Succinic acid production derived from carbohydrates: An energy and greenhouse gas assessment of a platform chemical toward a bio-based economy

    NARCIS (Netherlands)

    Cok, B.; Tsiropoulos, I.; Roes, A.L.; Patel, M.K.

    2014-01-01

    Bio-based succinic acid has the potential to become a platform chemical, i.e. a key building block for deriving both commodity and high-value chemicals, which makes it an attractive compound in a bio-based economy. A few companies and industrial consortia have begun to develop its industrial product

  19. Comparison of commonly used procedures, including the doubly-labelled water technique, in the estimation of total energy expenditure of women with special reference to the significance of body fatness.

    Science.gov (United States)

    Lof, Marie; Hannestad, Ulf; Forsum, Elisabet

    2003-11-01

    According to the report of the World Health Organization (1985), total energy expenditure (TEE) in human subjects can be calculated as BMR x physical activity level (PAL). However, other reports have pointed out limitations in the suggested procedure related to the % body fat of the subjects. The purpose of the present study was to evaluate the World Health Organization (1985) procedure in thirty-four healthy women with BMI 18-39 kg/m2. BMR and TEE were measured using indirect calorimetry (BMRmeas) and the doubly-labelled water method (TEEref) respectively. When assessed using the doubly-labelled water and skinfold-thickness methods, the women had 34 (SD 8) and 33 (SD 6) % body fat respectively. On the basis of guidelines provided by the World Health Organization (1985), 1.64 was selected to represent the average PAL of the women. Furthermore, PAL was also assessed by means of an accelerometer (PALacc), heart-rate recordings (PAL(HR)) and a questionnaire (PALq). These estimates were: PALacc 1.71 (SD 0.17), PAL(HR) 1.76 (SD 0.24), PALq 1.86 (SD 0.27). These values were lower than TEEref/BMRref, which was 1.98 (SD 0.21). BMR assessed using equations recommended by the World Health Organization (1985) (BMRpredicted) overestimated BMR by 594 (SD 431) kJ/24 h. However, when TEE was calculated as BMRpredicted x PALacc, BMRpredicted x PAL(HR) and BMRpredicted x PALq respectively, average results were in agreement with TEEref. Furthermore, TEE values based on BMRpredicted and PALacc, PAL(HR), PALq as well as on PAL = 1.64, minus TEEref, were significantly correlated with body fatness. When the same PAL value (1.64) was used for all subjects, this correlation was particularly strong. Thus, the World Health Organization (1985) procedure may give TEE results that are biased with respect to the body fatness of subjects.

  20. The Effects of the SUN Project on Teacher Knowledge and Self-Efficacy regarding Biological Energy Transfer Are Significant and Long-Lasting: Results of a Randomized Controlled Trial

    Science.gov (United States)

    Batiza, Ann Finney; Gruhl, Mary; Zhang, Bo; Harrington, Tom; Roberts, Marisa; LaFlamme, Donna; Haasch, Mary Anne; Knopp, Jonathan; Vogt, Gina; Goodsell, David; Hagedorn, Eric; Marcey, David; Hoelzer, Mark; Nelson, Dave

    2013-01-01

    Biological energy flow has been notoriously difficult to teach. Our approach to this topic relies on abiotic and biotic examples of the energy released by moving electrons in thermodynamically spontaneous reactions. A series of analogical model-building experiences was supported with common language and representations including manipulatives.…

  1. Quality in the chemical analysis of biological matrices by fluorescence X-ray by energy dispersive; Qualidade nas analises quimicas de matrizes biologicas pela fluorescencia de raios-X por dispersao de energia

    Energy Technology Data Exchange (ETDEWEB)

    Sousa, Evely E. de; Paiva, Jose Daniel S. de; Franca, Elvis J. de; Almeida, Macio E.S.; Cantinha, Rebeca S.; Hazin, Clovis A., E-mail: evelysousa_182@hotmail.com, E-mail: ejfranca@cnen.gov.br [Centro Regional de Ciencias Nucleares do Nordeste (CRCN-NE/CNEN-PE), Recife, PE (Brazil)

    2013-07-01

    The aim of this study was to obtain multielement analytical curves of high analytical rigor to the analysis of biological matrices by the technique of fluorescence x-ray energy dispersive - EDXRF. Calibration curves were constructed from the reference materials IAEA 140, IAEA 155, IAEA V8, V10 to the International Atomic Energy Agency - IAEA, and SRM1515, SRM 1547, SRM 1570a, SRM 1573a, SEM 1567a, to the National Institute of Standards and Technology - NIST. After energy calibration, all samples were subjected to vacuum to the analyzes by 100 seconds for each group of chemical elements. The voltages used were respectively 15 keV for chemical elements with less than atomic number 22 and 50 keV for the others. After the construction of the curves, the analytical quality was assessed by the analysis of a portion-test of the reference material SRM 2976, also produced by NIST. Based on the number of certified reference materials used for construction of calibration curves in this work, quality analytical protocol was originated with considerable reliability for quantification of chemical elements in biological samples by EDXR.

  2. EFFECT OF SEASON AND HARVESTING METHOD ON CHEMICAL COMPOSITION, PREDICTED METABOLIZABLE ENERGY AND IN VITRO ORGANIC MATTER DIGESTIBILITYOF ROTATIONALLY GRAZED TROPICAL PASTURES

    Directory of Open Access Journals (Sweden)

    MARTIN P. HUGHES

    2012-09-01

    Full Text Available The nutritive value of pastures is influenced by several factors. The objective of this study was to quantify the effects of season, and harvesting method on the nutritive value of rotationally grazed tropical pastures. Herbage was harvested at ground level (G-L and by hand-plucking (H-P during the dry, intermediate and wet seasons from 5 dairy and 2 beef farms. Nutritive value was evaluated by quantifying crude protein (CP, neutral detergent fiber (NDF, acid detergent fiber (ADF, acid detergent lignin (ADL, predicted metabolizable energy (ME and 12, 24 and 48 h in vitro organic matter digestibility (IVOMD. Season and harvesting method significantly (P 0.05 on most farms. It is concluded that H-P herbage is of superior quality to herbage cut at ground level. This indicates that rotational grazing is the most suitable system of feeding unless sward structure is augmented by mowing to reduce accumulation of residual dry matter. The nutritive value of these tropical pastures was found to be highest during the intermediate season and lowest in the dry season

  3. Chemical Synthesis of Complex Glycoconjugates with Biological Significance

    Institute of Scientific and Technical Information of China (English)

    YU Biao; HUI Yongzheng; WANG Laixi; DENG Shaojiang; LU Shoufu

    2011-01-01

    Since the 1980s, the structure and function of natural glycocojugates have been understood in a brand new perspective; carbohydrates are recognized another important kind of compounds besides nucleic acids and

  4. Chemical structure and biochemical significance of lysolecithins from rat liver

    NARCIS (Netherlands)

    Bosch, H. van den; Deenen, L.L.M. van

    1965-01-01

    1. 1. Synthetic lecithins containing in 2-position a [14C]fatty acid constituent were found to be hydrolysed by rat-liver homogenates so as to form both 1-acyl-glycero-3-phosphorylcholine and 2-acyl-glycero-3-phosphorylcholine. 2. 2. A comparison of the fatty acid pattern of lysolecithin obtained f

  5. NRC Significant Enforcement Actions

    Data.gov (United States)

    Nuclear Regulatory Commission — This dataset provides a list of Nuclear Regulartory Commission (NRC) issued significant enforcement actions. These actions, referred to as "escalated", are issued by...

  6. The Progress of International Energy Transformation and its Significance for China%国际能源转型进展及其对中国的启示和借鉴

    Institute of Scientific and Technical Information of China (English)

    刘长松

    2016-01-01

    The international energy system is undergoing profound change due to actions against climate change and measures for low carbon development. The world ’s major powers have quickened their pace of eliminating fossil fuel and increase investment in clean energy, promoting low carbon transformation of the energy system. Germany and the United Kingdom have proposed specific energy transformation programs, Canada’s province of Ontario has successfully achieved the phase-out of coal-fired power, and many developing countries have put forward the energy transformation objectives and measures. Meanwhile, facing the problems of energy security, climate change and ecological environment, China is also actively promoting the energy production and consumption revolution. It is helpful to facilitate effective energy transformation in China if we learn from the legislation, incentive mechanism and supporting policies on energy transformation already implemented in foreign countries.%在应对气候变化和推动低碳发展的大背景下,国际能源体系正在经历深刻变革。全球主要国家均加快了淘汰化石能源的步伐,同时加大对清洁能源的投资力度,大力推动能源体系的低碳转型。德国、英国等先后提出了明确的能源转型计划,加拿大安大略省成功实现了煤电淘汰,不少发展中国家也提出了能源转型的目标与措施。与此同时,我国出于对能源安全、气候变化及生态环境等发展面临的多重问题的考虑,也在积极推动能源生产和消费革命。借鉴国外在能源转型方面的立法、激励机制和配套政策,有助于推动我国能源转型取得切实成效。

  7. Towards Ideal NOx and CO2 Emission Control Technology for Bio-Oils Combustion Energy System Using a Plasma-Chemical Hybrid Process

    Science.gov (United States)

    Okubo, M.; Fujishima, H.; Yamato, Y.; Kuroki, T.; Tanaka, A.; Otsuka, K.

    2013-03-01

    A pilot-scale low-emission boiler system consisting of a bio-fuel boiler and plasma-chemical hybrid NOx removal system is investigated. This system can achieve carbon neutrality because the bio-fuel boiler uses waste vegetable oil as one of the fuels. The plasma-chemical hybrid NOx removal system has two processes: NO oxidation by ozone produced from plasma ozonizers and NO2 removal using a Na2SO3 chemical scrubber. Test demonstrations of the system are carried out for mixed oils (mixture of A-heavy oil and waste vegetable oil). Stable combustion is achieved for the mixed oil (20 - 50% waste vegetable oil). Properties of flue gas—e.g., O2, CO2 and NOx—when firing mixed oils are nearly the same as those when firing heavy oil for an average flue gas flow rate of 1000 Nm3/h. NOx concentrations at the boiler outlet are 90 - 95 ppm. Furthermore, during a 300-min continuous operation when firing 20% mixed oil, NOx removal efficiency of more than 90% (less than 10 ppm NOx emission) is confirmed. In addition, the CO2 reduction when heavy oil is replaced with waste vegetable oil is estimated. The system comparison is described between the plasma-chemical hybrid NOx removal and the conventional technology.

  8. Energy Effectiveness of Direct UV and UV/H2O2 Treatment of Estrogenic Chemicals in Biologically Treated Sewage

    DEFF Research Database (Denmark)

    Hansen, Kamilla Marie Speht; Andersen, Henrik Rasmus

    2012-01-01

    and the UV/H2O2-treatment were investigated in biologically treated sewage for most of the estrogenic compounds reported in wastewater. The investigated compounds included parabens, industrial phenols, sunscreen chemicals and steroid estrogens. Treatment experiments were performed in a flow through set...

  9. Normative significance of transnationalism?

    DEFF Research Database (Denmark)

    Lægaard, Sune

    2010-01-01

    and citizens, or between groups or individuals within a state). The paper considers whether the specifically transnational aspects of the controversy are normatively significant, that is, whether transnationalism makes a difference for the applicability or strength of normative considerations concerning...

  10. Energy Conservation Simplified

    Science.gov (United States)

    Hecht, Eugene

    2008-01-01

    The standard formulation of energy conservation involves the subsidiary ideas of kinetic energy ("KE"), work ("W"), thermal energy, internal energy, and a half-dozen different kinds of potential energy ("PE"): elastic, chemical, nuclear, gravitational, and so forth. These quantities came to be recognized during the centuries over which the…

  11. Energy storage for a lunar base by the reversible chemical reaction: CaO+H2O reversible reaction Ca(OH)2

    Science.gov (United States)

    Perez-Davis, Marla E.; Difilipo, Frank

    1990-01-01

    A thermochemical solar energy storage concept involving the reversible reaction CaO + H2O yields Ca(OH)2 is proposed as a power system element for a lunar base. The operation and components of such a system are described. The CaO/H2O system is capable of generating electric power during both the day and night. The specific energy (energy to mass ratio) of the system was estimated to be 155 W-hr/kg. Mass of the required amount of CaO is neglected since it is obtained from lunar soil. Potential technical problems, such as reactor design and lunar soil processing, are reviewed.

  12. Chemical use

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This is a summary of research and activities related to chemical use on Neal Smith National Wildlife Refuge between 1992 and 2009. The chemicals used on the Refuge...

  13. Chemical Reactors.

    Science.gov (United States)

    Kenney, C. N.

    1980-01-01

    Describes a course, including content, reading list, and presentation on chemical reactors at Cambridge University, England. A brief comparison of chemical engineering education between the United States and England is also given. (JN)

  14. Geometrical criteria versus quantum chemical criteria for assessment of intramolecular hydrogen bond (IMHB) interaction: A computational comparison into the effect of chlorine substitution on IMHB of salicylic acid in its lowest energy ground state conformer

    Energy Technology Data Exchange (ETDEWEB)

    Paul, Bijan Kumar [Department of Chemistry, University of Calcutta, 92 A.P.C. Road, Calcutta 700009 (India); Guchhait, Nikhil, E-mail: nikhil.guchhait@rediffmail.com [Department of Chemistry, University of Calcutta, 92 A.P.C. Road, Calcutta 700009 (India)

    2013-02-01

    Highlights: ► Intramolecular hydrogen bonding (IMHB) in salicylic acid and its chloro derivatives. ► A complex effect of +R and −I effect of chlorine substituents on IMHB energy. ► Interplay between IMHB energy and aromaticity. ► Directional nature of IMHB from quantum chemical assessment. ► Quantum chemical treatment vs. geometrical criteria to assess weak interaction. - Abstract: Density functional theory based computational study has been performed to characterize intramolecular hydrogen bonding (IMHB) interaction in a series of salicylic acid derivatives varying in chlorine substitution on the benzene ring. The molecular systems studied are salicylic acid, 5-chlorosalicylic acid, 3,5-dichlorosalicylic acid and 3,5,6-tricholorosalicylic acid. Major emphasis is rendered on the analysis of IMHB interaction by calculation of electron density ρ(r) and Laplacian ∇{sup 2}ρ(r) at the bond critical point using atoms-in-molecule theory. Topological features, energy densities based on ρ(r) through perturbing the intramolecular H-bond distances suggest that at equilibrium geometry the IMHB interaction develops certain characteristics typical of covalent interaction. The interplay between aromaticity and resonance-assisted hydrogen bonding (RAHB) is discussed using both geometrical and magnetic criteria as the descriptors of aromaticity. The optimized geometry features, molecular electrostatic potential map analysis are also found to produce a consensus view in relation with the formation of RAHB in these systems.

  15. The Significance of Science

    Science.gov (United States)

    Pielke, R.

    2002-05-01

    Whether global warming, terrestrial carbon sinks, ecosystem functioning, genetically modified organisms, cloning, vaccination or chemicals in the environment, science is increasingly the battlefield on which political advocates, not least lawyers and commercial interests, manipulate `facts' to their preferred direction, which fosters the politicization of science. Debate putatively over science increasingly relies on tactics such as ad hominem attacks and criticism of process (for example, peer review or sources of funding), through paid advertisements, press releases and other publicity campaigns. As political battles are waged through `science', many scientists are willing to adopt tactics of demagoguery and character assassination as well as, or even instead of, reasoned argument, as in aspects of debate over genetically modified crops or global warming. Science is becoming yet another playing field for power politics, complete with the trappings of media spin and a win-at-all-costs attitude. Sadly, much of what science can offer policymakers, and hence society, is lost. This talk will use cases from the atmospheric sciences as points of departure to explore the politicization of science from several perspectives and address questions such as: Is it a problem? For whom and what outcomes? What are the alternatives to business-as-usual?

  16. Chemical Analysis of Different Parts of Date Palm (Phoenix dactylifera L.) Using Ultimate, Proximate and Thermo-Gravimetric Techniques for Energy Production

    OpenAIRE

    Ramadan A. Nasser; Salem, Mohamed Z. M.; Salim Hiziroglu; Hamad A. Al-Mefarrej; Ahmed S. Mohareb; Manawwer Alam; Aref, Ibrahim M.

    2016-01-01

    The objective of the study was to analyze chemical structure of date palm (Phoenix dactylifera L.) by employing ultimate, proximate and thermo-gravimetric techniques. Samples from different anatomical parts of date palm, namely trunk, frond base, frond midrib, leaflets, coir, fruit stem, date stone, and fruit empty bunches were considered for the experiments. Based on the findings in this work palm leaflet samples gave the highest amount of extractives content (32.9%), followed by date palm s...

  17. Examinations of the Chemical Step in Enzyme Catalysis.

    Science.gov (United States)

    Singh, P; Islam, Z; Kohen, A

    2016-01-01

    Advances in computational and experimental methods in enzymology have aided comprehension of enzyme-catalyzed chemical reactions. The main difficulty in comparing computational findings to rate measurements is that the first examines a single energy barrier, while the second frequently reflects a combination of many microscopic barriers. We present here intrinsic kinetic isotope effects and their temperature dependence as a useful experimental probe of a single chemical step in a complex kinetic cascade. Computational predictions are tested by this method for two model enzymes: dihydrofolate reductase and thymidylate synthase. The description highlights the significance of collaboration between experimentalists and theoreticians to develop a better understanding of enzyme-catalyzed chemical conversions.

  18. A Significant Play

    Institute of Scientific and Technical Information of China (English)

    梁海光; 陈明

    2002-01-01

    Yesterday evening, I went to see a play. It was really significant. It was about Zheng Xiaoyue, a very clever and diligent middle school student. Unfortunately, her mother died when she and her brother were very young. Her father was out of work and,

  19. Laser studies of chemical reaction and collision processes

    Energy Technology Data Exchange (ETDEWEB)

    Flynn, G. [Columbia Univ., New York, NY (United States)

    1993-12-01

    This work has concentrated on several interrelated projects in the area of laser photochemistry and photophysics which impinge on a variety of questions in combustion chemistry and general chemical kinetics. Infrared diode laser probes of the quenching of molecules with {open_quotes}chemically significant{close_quotes} amounts of energy in which the energy transferred to the quencher has, for the first time, been separated into its vibrational, rotational, and translational components. Probes of quantum state distributions and velocity profiles for atomic fragments produced in photodissociation reactions have been explored for iodine chloride.

  20. Challenges for chemical sciences in the 21st century

    Directory of Open Access Journals (Sweden)

    Čeković Živorad

    2004-01-01

    Full Text Available Chemistry and chemical engineering have changed very significantly in the last half century. From classical sciences they have broadened their scope into biology, medicine, physics, material science, nanotechnology, computation and advanced methods of process engineering and control. The applications of chemical compounds, materials and knowledge have also dramatically increased. The development of chemical sciences in the scientifically most advanced countries, at the end of the last century was extrapolated to the next several decades in this review and challenges for chemists and chemical engineers are described. Research, discovery and invention across the entire spectrum of activities in the chemical sciences, from fundamental molecular-level chemistry to large-scale chemical processing technology are summarized. The strong integration of chemical science and engineering into all other natural sciences, agriculture, environmental science, medicine, as well as into physics, material science and information technology is discussed. Some challenges for chemists and chemical engineers are reviewed in the following fields: i synthesis and manufacturing of chemical products, ii chemistry for medicine and biology, iii new materials, iv chemical and physical transformations of materials, v chemistry in the solving of energy problems (generation and savings, vi environmental chemistry: fundamental and practical challenges.

  1. Significant Tsunami Events

    Science.gov (United States)

    Dunbar, P. K.; Furtney, M.; McLean, S. J.; Sweeney, A. D.

    2014-12-01

    Tsunamis have inflicted death and destruction on the coastlines of the world throughout history. The occurrence of tsunamis and the resulting effects have been collected and studied as far back as the second millennium B.C. The knowledge gained from cataloging and examining these events has led to significant changes in our understanding of tsunamis, tsunami sources, and methods to mitigate the effects of tsunamis. The most significant, not surprisingly, are often the most devastating, such as the 2011 Tohoku, Japan earthquake and tsunami. The goal of this poster is to give a brief overview of the occurrence of tsunamis and then focus specifically on several significant tsunamis. There are various criteria to determine the most significant tsunamis: the number of deaths, amount of damage, maximum runup height, had a major impact on tsunami science or policy, etc. As a result, descriptions will include some of the most costly (2011 Tohoku, Japan), the most deadly (2004 Sumatra, 1883 Krakatau), and the highest runup ever observed (1958 Lituya Bay, Alaska). The discovery of the Cascadia subduction zone as the source of the 1700 Japanese "Orphan" tsunami and a future tsunami threat to the U.S. northwest coast, contributed to the decision to form the U.S. National Tsunami Hazard Mitigation Program. The great Lisbon earthquake of 1755 marked the beginning of the modern era of seismology. Knowledge gained from the 1964 Alaska earthquake and tsunami helped confirm the theory of plate tectonics. The 1946 Alaska, 1952 Kuril Islands, 1960 Chile, 1964 Alaska, and the 2004 Banda Aceh, tsunamis all resulted in warning centers or systems being established.The data descriptions on this poster were extracted from NOAA's National Geophysical Data Center (NGDC) global historical tsunami database. Additional information about these tsunamis, as well as water level data can be found by accessing the NGDC website www.ngdc.noaa.gov/hazard/

  2. Direct Conversion of Energy

    Energy Technology Data Exchange (ETDEWEB)

    Corliss, William R

    1964-01-01

    Topics include: direct versus dynamic energy conversion; laws governing energy conversion; thermoelectricity; thermionic conversion; magnetohydrodynamic conversion; chemical batteries; the fuel cell; solar cells; nuclear batteries; and advanced concepts including ferroelectric conversion and thermomagnetic conversion.

  3. A Significant Step Forward

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Australia officially ratified the Kyoto Protocol on December 3,the first act of its new government under Prime Minister Kevin Rudd.Rudd signed the instrument of ratification the very day he was sworn in by Australia’s Governor General Michael Jeffery. This is a significant step in Australia’s efforts to fight climate change domestically and with the international community,Rudd said in a statement.The Australian Government will do everything in its power to help Australia meet its Kyoto obligations,he added.

  4. Distribution of Complex Chemicals in Oil-Water Systems

    DEFF Research Database (Denmark)

    Riaz, Muhammad

    life. Furthermore distribution of chemicals is important information for downstream processing of oil and gas. The purpose of this project is the experimental measurement and the thermodynamic modeling of distribution of these complex chemicals in oil-water systems. Traditionally distribution...... and limited information about the molecular structure of production chemicals the correlation could only be obtained for few families like alcohols, glycols and alkanolamines with varying degree of reliability. In order to develop a thermodynamic model for the distribution of chemicals in oil-water systems......The deepwater energy sector represents one of the major growth areas of the oil and gas industry today. In order to meet the challenges of hydrate formation, corrosion, scaling and foaming the oil and gas industry uses many chemicals and their use has increased significantly over the years...

  5. Efficient Computational Research Protocol to Survey Free Energy Surface for Solution Chemical Reaction in the QM/MM Framework: The FEG-ER Methodology and Its Application to Isomerization Reaction of Glycine in Aqueous Solution.

    Science.gov (United States)

    Takenaka, Norio; Kitamura, Yukichi; Nagaoka, Masataka

    2016-03-03

    In solution chemical reaction, we often need to consider a multidimensional free energy (FE) surface (FES) which is analogous to a Born-Oppenheimer potential energy surface. To survey the FES, an efficient computational research protocol is proposed within the QM/MM framework; (i) we first obtain some stable states (or transition states) involved by optimizing their structures on the FES, in a stepwise fashion, finally using the free energy gradient (FEG) method, and then (ii) we directly obtain the FE differences among any arbitrary states on the FES, efficiently by employing the QM/MM method with energy representation (ER), i.e., the QM/MM-ER method. To validate the calculation accuracy and efficiency, we applied the above FEG-ER methodology to a typical isomerization reaction of glycine in aqueous solution, and reproduced quite satisfactorily the experimental value of the reaction FE. Further, it was found that the structural relaxation of the solute in the QM/MM force field is not negligible to estimate correctly the FES. We believe that the present research protocol should become prevailing as one computational strategy and will play promising and important roles in solution chemistry toward solution reaction ergodography.

  6. Biogeochemical aspects of aquifer thermal energy storage.

    NARCIS (Netherlands)

    Brons, H.J.

    1992-01-01

    During the process of aquifer thermal energy storage the in situ temperature of the groundwater- sediment system may fluctuate significantly. As a result the groundwater characteristics can be considerably affected by a variety of chemical, biogeochemical and microbiological reactions. The inter

  7. Chemicals in material cycles

    DEFF Research Database (Denmark)

    Pivnenko, Kostyantyn; Eriksson, Eva; Astrup, Thomas Fruergaard

    2015-01-01

    Material recycling has been found beneficial in terms of resource and energy performance and is greatly promoted throughout the world. A variety of chemicals is used in materials as additives and data on their presence is sparse. The present work dealt with paper as recyclable material and diisob......Material recycling has been found beneficial in terms of resource and energy performance and is greatly promoted throughout the world. A variety of chemicals is used in materials as additives and data on their presence is sparse. The present work dealt with paper as recyclable material...... and diisobutyl phthalate (DiBP) as chemical in focus. The results showed variations, between 0.83 and 32 μg/g, in the presence of DiBP in Danish waste paper and board and potential accumulation due to recycling....

  8. The role of chemical additives to the phase change process of CaCl2.6H2O to optimize its performance as latent heat energy storage system

    Science.gov (United States)

    Sutjahja, I. M.; U, S. Rahayu A.; Kurniati, Nia; Pallitine, Ivyalentine D.; Kurnia, D.

    2016-08-01

    CaCl2.6H2O is one of salt hydrate based phase change material (PCM) which is suitable for room air-temperature stabilizer because it has the melting temperature just above the human comfort zone temperature (Tm ∼⃒ 29 oC) and a relatively large heat entalphy (AH ∼⃒ 190 kJ/kg). This paper reports the role of the type of chemical additives to PCM CaCl2.6H2O to the phase change process throughout the solidification process or heat release in order to optimize its performance as latent heat energy storage system. In this research we used several kinds of chemical additive, namely SrCl2.6H2O (1.0 wt%), BaCO3 (0.5 wt%), and K2CO3 (0.5 wt%). In terms of its latent time for phase change process the order the effectiveness of those chemical additives are reduced from SrCl2.6H2O, BaCO3and K2CO3. We found that this is also related to their role in suppression supercooling and phase separation effects which occurs during crystallization process of CaCl2.6H2O.

  9. Anthropological significance of phenylketonuria.

    Science.gov (United States)

    Saugstad, L F

    1975-01-01

    The highest incidence rates of phenylketonuria (PKU) have been observed in Ireland and Scotlant. Parents heterozygous for PKU in Norway differ significantly from the general population in the Rhesus, Kell and PGM systems. The parents investigated showed an excess of Rh negative, Kell plus and PGM type 1 individuals, which makes them similar to the present populations in Ireland and Scotlant. It is postulated that the heterozygotes for PKU in Norway are descended from a completely assimilated sub-population of Celtic origin, who came or were brought here, 1ooo years ago. Bronze objects of Western European (Scottish, Irish) origin, found in Viking graves widely distributed in Norway, have been taken as evidence of Vikings returning with loot (including a number of Celts) from Western Viking settlements. The continuity of residence since the Viking age in most habitable parts of Norway, and what seems to be a nearly complete regional relationship between the sites where Viking graves contain western imported objects and the birthplaces of grandparents of PKUs identified in Norway, lend further support to the hypothesis that the heterozygotes for PKU in Norway are descended from a completely assimilated subpopulation. The remarkable resemblance between Iceland and Ireland, in respect of several genetic markers (including the Rhesus, PGM and Kell systems), is considered to be an expression of a similar proportion of people of Celtic origin in each of the two countries. Their identical, high incidence rates of PKU are regarded as further evidence of this. The significant decline in the incidence of PKU when one passes from Ireland, Scotland and Iceland, to Denmark and on to Norway and Sweden, is therefore explained as being related to a reduction in the proportion of inhabitants of Celtic extraction in the respective populations.

  10. The Supporting Environmental Research of the Energy and Chemical Base for Sustainable Development in the Western Region%西部地区能源化工基地可持续发展的支撑环境研究

    Institute of Scientific and Technical Information of China (English)

    付春香

    2012-01-01

    In the multi-objective optimization perspective, using the analytic hierarchy, the paper constructs the supporting environment evaluation system of energy and chemical base supporting environment evaluation system composed by three subsystems of ecology, economy and society. Based on the empirical analysis, the energy and chemical industry base in the western region, the paper puts forward some suggestion, such as forming healthy water cycle, enhancing the quality of human resources, investing in technology, improving the social security measures, expanding the opening-up degree, and establishing the integrated management information system.%从多目标最优化视角下,采用层次分析法构建出以生态、经济、社会三个子系统构成的能源化工基地支撑环境评价体系.然后在对西部地区能源化工基地发展的支撑环境进行实证分析的基础上,提出了应形成良性的水循环模式、提升人力资源素质、加大科技投入、完善社会保障措施、扩大对外开放度、完善综合管理信息系统等普适性建议.

  11. Ground source heat station energy-saving environmental protection significance of field application in road%地源热能在道路站场应用的节能环保意义

    Institute of Scientific and Technical Information of China (English)

    郭志堂

    2014-01-01

    The development and utilization of geothermal resources, high grade road, especially the high-way management, maintenance and service station building in winter heating, summer air conditioning service,has important implications for the conservation of traditional energy and curb environmental pollu-tion.%开发利用地热资源,为高等级道路,特别是高速公路管理、养护和服务站区内建筑的冬季供暖、夏季空调服务,对于传统能源的节约和遏制环境污染具有重要意义。

  12. Origin of the Energy Barrier to Chemical Reactions of O2 on Al(111): Evidence for Charge Transfer, Not Spin Selection

    Science.gov (United States)

    2012-11-08

    change of O2 spin, at the barrier [Fig. 3]; i.e., the corresponding diabatic surfaces cross. Far from the Al surface, the triplet state is...previous theoretical models, in particular nonadiabatic [17] or diabatic [16] approaches, which also find an energy barrier consistent with experiment...crossings of different diabatic O2 spin configuration sur- faces are accommodated by small spin fluctuations within the metal surface. For parallel

  13. Influence of Pyrolysis Temperature on Physico-Chemical Properties of Corn Stover (Zea mays L.) Biochar and Feasibility for Carbon Capture and Energy Balance.

    Science.gov (United States)

    Rafiq, Muhammad Khalid; Bachmann, Robert Thomas; Rafiq, Muhammad Tariq; Shang, Zhanhuan; Joseph, Stephen; Long, Ruijun

    2016-01-01

    This study examined the influence of pyrolysis temperature on biochar characteristics and evaluated its suitability for carbon capture and energy production. Biochar was produced from corn stover using slow pyrolysis at 300, 400 and 500°C and 2 hrs holding time. The experimental biochars were characterized by elemental analysis, BET, FTIR, TGA/DTA, NMR (C-13). Higher heating value (HHV) of feedstock and biochars was measured using bomb calorimeter. Results show that carbon content of corn stover biochar increased from 45.5% to 64.5%, with increasing pyrolysis temperatures. A decrease in H:C and O:C ratios as well as volatile matter, coupled with increase in the concentration of aromatic carbon in the biochar as determined by FTIR and NMR (C-13) demonstrates a higher biochar carbon stability at 500°C. It was estimated that corn stover pyrolysed at 500°C could provide of 10.12 MJ/kg thermal energy. Pyrolysis is therefore a potential technology with its carbon-negative, energy positive and soil amendment benefits thus creating win- win scenario.

  14. Influence of Pyrolysis Temperature on Physico-Chemical Properties of Corn Stover (Zea mays L. Biochar and Feasibility for Carbon Capture and Energy Balance.

    Directory of Open Access Journals (Sweden)

    Muhammad Khalid Rafiq

    Full Text Available This study examined the influence of pyrolysis temperature on biochar characteristics and evaluated its suitability for carbon capture and energy production. Biochar was produced from corn stover using slow pyrolysis at 300, 400 and 500°C and 2 hrs holding time. The experimental biochars were characterized by elemental analysis, BET, FTIR, TGA/DTA, NMR (C-13. Higher heating value (HHV of feedstock and biochars was measured using bomb calorimeter. Results show that carbon content of corn stover biochar increased from 45.5% to 64.5%, with increasing pyrolysis temperatures. A decrease in H:C and O:C ratios as well as volatile matter, coupled with increase in the concentration of aromatic carbon in the biochar as determined by FTIR and NMR (C-13 demonstrates a higher biochar carbon stability at 500°C. It was estimated that corn stover pyrolysed at 500°C could provide of 10.12 MJ/kg thermal energy. Pyrolysis is therefore a potential technology with its carbon-negative, energy positive and soil amendment benefits thus creating win- win scenario.

  15. Influence of Pyrolysis Temperature on Physico-Chemical Properties of Corn Stover (Zea mays L.) Biochar and Feasibility for Carbon Capture and Energy Balance

    Science.gov (United States)

    Rafiq, Muhammad Khalid; Bachmann, Robert Thomas; Rafiq, Muhammad Tariq; Shang, Zhanhuan; Joseph, Stephen; Long, Ruijun

    2016-01-01

    This study examined the influence of pyrolysis temperature on biochar characteristics and evaluated its suitability for carbon capture and energy production. Biochar was produced from corn stover using slow pyrolysis at 300, 400 and 500°C and 2 hrs holding time. The experimental biochars were characterized by elemental analysis, BET, FTIR, TGA/DTA, NMR (C-13). Higher heating value (HHV) of feedstock and biochars was measured using bomb calorimeter. Results show that carbon content of corn stover biochar increased from 45.5% to 64.5%, with increasing pyrolysis temperatures. A decrease in H:C and O:C ratios as well as volatile matter, coupled with increase in the concentration of aromatic carbon in the biochar as determined by FTIR and NMR (C-13) demonstrates a higher biochar carbon stability at 500°C. It was estimated that corn stover pyrolysed at 500°C could provide of 10.12 MJ/kg thermal energy. Pyrolysis is therefore a potential technology with its carbon-negative, energy positive and soil amendment benefits thus creating win- win scenario. PMID:27327870

  16. Cobalt hydroxide/oxide hexagonal ring-graphene hybrids through chemical etching of metal hydroxide platelets by graphene oxide: energy storage applications.

    Science.gov (United States)

    Nethravathi, C; Rajamathi, Catherine R; Rajamathi, Michael; Wang, Xi; Gautam, Ujjal K; Golberg, Dmitri; Bando, Yoshio

    2014-03-25

    The reaction of β-Co(OH)2 hexagonal platelets with graphite oxide in an aqueous colloidal dispersion results in the formation of β-Co(OH)2 hexagonal rings anchored to graphene oxide layers. The interaction between the basic hydroxide layers and the acidic groups on graphene oxide induces chemical etching of the hexagonal platelets, forming β-Co(OH)2 hexagonal rings. On heating in air or N2, the hydroxide hybrid is morphotactically converted to porous Co3O4/CoO hexagonal ring-graphene hybrids. Porous NiCo2O4 hexagonal ring-graphene hybrid is also obtained through a similar process starting from β-Ni0.33Co0.67(OH)2 platelets. As electrode materials for supercapacitors or lithium-ion batteries, these materials exhibit a large capacity, high rate capability, and excellent cycling stability.

  17. Meaning and significance of

    Directory of Open Access Journals (Sweden)

    Ph D Student Roman Mihaela

    2011-05-01

    Full Text Available The concept of "public accountability" is a challenge for political science as a new concept in this area in full debate and developement ,both in theory and practice. This paper is a theoretical approach of displaying some definitions, relevant meanings and significance odf the concept in political science. The importance of this concept is that although originally it was used as a tool to improve effectiveness and eficiency of public governance, it has gradually become a purpose it itself. "Accountability" has become an image of good governance first in the United States of America then in the European Union.Nevertheless,the concept is vaguely defined and provides ambiguous images of good governance.This paper begins with the presentation of some general meanings of the concept as they emerge from specialized dictionaries and ancyclopaedies and continues with the meanings developed in political science. The concept of "public accontability" is rooted in economics and management literature,becoming increasingly relevant in today's political science both in theory and discourse as well as in practice in formulating and evaluating public policies. A first conclusin that emerges from, the analysis of the evolution of this term is that it requires a conceptual clarification in political science. A clear definition will then enable an appropriate model of proving the system of public accountability in formulating and assessing public policies, in order to implement a system of assessment and monitoring thereof.

  18. Morphological and optical properties changes in nanocrystalline Si (nc-Si) deposited on porous aluminum nanostructures by plasma enhanced chemical vapor deposition for Solar energy applications

    Energy Technology Data Exchange (ETDEWEB)

    Ghrib, M., E-mail: mondherghrib@yahoo.fr [Laboratoire de Photovoltaique (L.P.V.), Centre de Recherche et des Technologies de l' Energie, BP 95, Hammam-Lif 2050 (Tunisia); Gaidi, M.; Ghrib, T.; Khedher, N. [Laboratoire de Photovoltaique (L.P.V.), Centre de Recherche et des Technologies de l' Energie, BP 95, Hammam-Lif 2050 (Tunisia); Ben Salam, M. [L3M, Department of Physics, Faculty of Sciences of Bizerte, 7021 Zarzouna (Tunisia); Ezzaouia, H. [Laboratoire de Photovoltaique (L.P.V.), Centre de Recherche et des Technologies de l' Energie, BP 95, Hammam-Lif 2050 (Tunisia)

    2011-08-15

    Photoluminescence (PL) spectroscopy was used to determine the electrical band gap of nanocrystalline silicon (nc-Si) deposited by plasma enhancement chemical vapor deposition (PECVD) on porous alumina structure by fitting the experimental spectra using a model based on the quantum confinement of electrons in Si nanocrystallites having spherical and cylindrical forms. This model permits to correlate the PL spectra to the microstructure of the porous aluminum silicon layer (PASL) structure. The microstructure of aluminum surface layer and nc-Si films was systematically studied by atomic force microscopy (AFM), transmission electron microscopy (TEM), Raman spectroscopy and X-ray diffraction (XRD). It was found that the structure of the nanocrystalline silicon layer (NSL) is dependent of the porosity (void) of the porous alumina layer (PAL) substrate. This structure was performed in two steps, namely the PAL substrate was prepared using sulfuric acid solution attack on an Al foil and then the silicon was deposited by plasma enhanced chemical vapor deposition (PECVD) on it. The optical constants (n and k as a function of wavelength) of the deposited films were obtained using variable angle spectroscopic ellipsometry (SE) in the UV-vis-NIR regions. The SE spectrum of the porous aluminum silicon layer (PASL) was modeled as a mixture of void, crystalline silicon and aluminum using the Cauchy model approximation. The specific surface area (SSA) was estimated and was found to decrease linearly when porosity increases. Based on this full characterization, it is demonstrated that the optical characteristics of the films are directly correlated to their micro-structural properties.

  19. Chemical sensors

    Science.gov (United States)

    Lowell, J.R. Jr.; Edlund, D.J.; Friesen, D.T.; Rayfield, G.W.

    1991-07-02

    Sensors responsive to small changes in the concentration of chemical species are disclosed. The sensors comprise a mechanochemically responsive polymeric film capable of expansion or contraction in response to a change in its chemical environment. They are operatively coupled to a transducer capable of directly converting the expansion or contraction to a measurable electrical response. 9 figures.

  20. 能源和化工系统的全生命周期评价和可持续性研究%Life cycle assessment and sustainability of energy and chemical processes

    Institute of Scientific and Technical Information of China (English)

    钱宇; 杨思宇; 贾小平; 李秀喜; 李恒冲

    2013-01-01

    在资源和能源日趋紧缺的背景下,开拓替代能源和新的化工产品技术路线势在必行.然而,目前对各种新技术方案的基础数据和系统分析比较薄弱,对产业布局和生态环境的长期影响有待深入研究.对近年来研究资源/能源化工复杂系统的建模、模拟、结构优化和系统集成问题的进展进行综述,运用过程系统投入产出分析的理论和方法,建立化工产品技术路线的全生命周期分析模型与集成的框架平台,研究资源、能源、技术、经济、环境等多因素综合优化评价问题.以煤气化合成气衍生的煤化工系统为基础案例,专门论述了在产品路线规划和过程合成中,集成优化、全生命周期评价和可持续性的研究进展.目标在于推进“技术—经济—环境—产业发展”多属性、多目标、多尺度系统集成的基础理论研究和技术创新.%In the background of global energy/resources shortage, alternative energy and new chemical processes are proposed, which are, however, not quantitatively and comprehensively evaluated, neither for long-term effect on the industrial sector and resources supply chain, nor for social development and ecological environment. We review advances in modeling, simulation, optimization, and integration of resource/energy chemical processes in recent years. The objective is to provide industry and decision makers with profound understanding of co-benefits and unintended impacts of the large-scale deployment of various process technologies on environment and resources in a life cycle perspective. By establishing life cycle models from feedstock, production, market, to recycling, integrated approaches are explored to evaluate the efficiency and sustainability of alternative processes. Furthermore, these approaches aim to rationalize and optimize flow-sheeting, reduce investment and operating costs, raise efficiency and minimize environmental impacts. Coal

  1. Semiclassical Methods in Chemical Physics.

    Science.gov (United States)

    Miller, William H.

    1986-01-01

    Discusses the role of semiclassical theory in chemical physics both as a computational method and conceptual framework for interpreting quantum mechanical experiments and calculations. Topics covered include energy wells and eigenvalues, scattering, statistical mechanics and electronically nonadiabiatic processes. (JM)

  2. H原子与CO2分子碰撞的化学反应与能量转移%Chemical Reaction and Energy Transfer Between Hot H Atoms and CO2 Molecules

    Institute of Scientific and Technical Information of China (English)

    石从云; 任丽; 孔繁敖

    2006-01-01

    用时间分辨傅立叶红外发射光谱的方法对H原子与CO2分子的碰撞动力学进行了实验研究.用紫外激光光解的方法分别制备出三个不同平动能为174.7、241.0和306.2 kJ/mol的氢原子,并引发H+CO2→OH+CO反应.观察到了反应的产物,即振动激发的CO(v≤2).同时也看到了在H原子与CO2分子的碰撞中发生高效的T-V能量转移.CO2的反对称伸缩模的最高振动能级为v=4化学反应与能量转移的速率之比大约为10.%Collisions between hot H atoms and CO2 molecules were studied experimentally by time-resolved Fourier transform infrared emission spectroscopy. H atoms with three translational energies, 174.7, 241.0 and 306.2 kJ/mol respectively, were generated by UV laser photolysis to initiate a chemical reaction of H+CO2→OH+CO. Vibrationally excited CO (v≤2) was observed in the spectrum, where CO was the prod uct of the reaction. The highly efficient T-V energy transfer from the hot H atoms to the CO2 was verified too. The highest vibrational level of v=4 in CO2 (v3) was found. Rate ratio of the chemical reaction to the energy transfer was estimated as 10.

  3. Significant Reduction in NiO Band Gap Upon Formation of LixNi1-xO alloys: Applications To Solar Energy Conversion

    Energy Technology Data Exchange (ETDEWEB)

    Alidoust, Nima; Toroker, Maytal Caspary; Keith, John A.; Carter, Emily A.

    2013-11-21

    Long-term sustainable solar energy conversion relies on identifying economical and versatile semiconductor materials with appropriate band structures for photovoltaic and photocatalytic applications (e.g., band gaps of ~1.5–2.0 eV). Nickel oxide (NiO) is an inexpensive yet highly promising candidate. Its charge-transfer character may lead to longer carrier lifetimes needed for higher efficiencies, and its conduction band edge is suitable for driving hydrogen evolution via water-splitting. However, NiO’s large band gap (~4 eV) severely limits its use in practical applications. Our first-principles quantum mechanics calculations show band gaps dramatically decrease to ~2.0 eV when NiO is alloyed with Li2O. In this paper, we show that LixNi1-xO alloys (with x=0.125 and 0.25) are p-type semiconductors, contain states with no impurity levels in the gap and maintain NiO’s desirable charge-transfer character. Lastly, we show that the alloys have potential for photoelectrochemical applications, with band edges well-placed for photocatalytic hydrogen production and CO2 reduction, as well as in tandem dye-sensitized solar cells as a photocathode.

  4. State-selected chemical reaction dynamics at the S matrix level - Final-state specificities of near-threshold processes at low and high energies

    Science.gov (United States)

    Chatfield, David C.; Truhlar, Donald G.; Schwenke, David W.

    1992-01-01

    State-to-state reaction probabilities are found to be highly final-state specific at state-selected threshold energies for the reactions O + H2 yield OH + H and H + H2 yield H2 + H. The study includes initial rotational states with quantum numbers 0-15, and the specificity is especially dramatic for the more highly rotationally excited reactants. The analysis is based on accurate quantum mechanical reactive scattering calculations. Final-state specificity is shown in general to increase with the rotational quantum number of the reactant diatom, and the trends are confirmed for both zero and nonzero values of the total angular momentum.

  5. PROTEIN ENERGY MALNUTRITION: KNOWLEDGE OF THE MOTHER A SIGNIFICANT ASSOCIATE OF CHILD’S NOURISHMENT STATUS, A STUDY AMONG 1-6 YEAR CHILDREN AND THEIR MOTHERS IN URBAN SLUMS OF OLD HUBLI

    Directory of Open Access Journals (Sweden)

    Madhavi

    2014-12-01

    Full Text Available BACKGROUND: Children are the precious possession of the family, community and the country. Nearly 200 million (30%, are malnourished in the world and over 2/3rd of malnourished are in Asia. Every 3rd underfed child in the world lives in India. India is home to 40% of world’s malnourished children. According to global hunger index India ranks 117th of 119 countries in malnutrition. OBJECTIVE: 1. To find the prevalence of PEM among 1-6 year children. 2. To assess the knowledge of the mothers regarding adequate nutrition and its association to undernourishment. METHODS: Cross-sectional study among 150 children was undertaken for a period of 1 month from June to July 2014 at urban slums of old Hubli. Knowledge of mother was assessed by questionnaire, scores were assigned to responses and clinical examination of child along with anthropometry was carried out. RESULTS: Obtained by WHO Anthro Plus software through Z-scores, which showed 24.6% were moderately and 13.4% severely undernourished by weight and 22% were moderately and 25.4% severely stunted. Birth weight of child had significant (P<0.05 association with undernourishment. Knowledge scores regarding nutrition among mothers was good among 35.3%, moderate in 38.7% and poor in 26%, its correlation to undernourishment was significant (p<0.001. Pearson’s correlation, showed a positive linear relationship between knowledge and nourishment and Linear Regression model established knowledge as a significant variable having independent and direct influence on nutritional status of child (p<0.001. CONCLUSION: Parent’s literacy, knowledge and child’s birth weight has a direct impact on child’s nutritional status. Education and awareness is the key to progress.

  6. Chemically Powered Nanomotors

    Science.gov (United States)

    Kapral, Raymond

    2007-03-01

    Molecular motors play important roles in transport in biological systems. These molecular machines are powered by chemical energy and operate in the regime of low Reynolds number hydrodynamics. Recently a class of simple inorganic molecular motors has been constructed and studied experimentally [1,2]. These motors are bimetallic rods, one end of which is chemically active. The talk will describe simple mesoscopic models for the motion of such nanomotors. The motor consists of two linked spheres, one of which catalyzes the conversion between two chemical species. The chemical species interact differently with the the two spheres in the dimer. The nano-dimer motor is solvated by a molecules treated at a mesoscopic level whose evolution is governed by multi-particle collision dynamics. The dynamics conserves mass, momentum and energy so that coupling between the nanomotor and the hydrodynamic modes of the solvent is treated correctly. The simulations allow one to explore the mechanisms of the chemically powered motion and the effects of fluctuations on the motor dynamics. [1] W. F. Paxton, et al., ``Catalytic Nanomotors: Autonomous Movement of Striped Nanorods,'' J. Am. Chem. Soc. (JACS), 126 (41), 13424 (2004). [2] S. Fournier-Bidoz, et al. ``Synthetic Self-Propelled Nanorotors,'' Chem. Commun., (4), 441 (2005).

  7. Chemical intolerance

    DEFF Research Database (Denmark)

    Dantoft, Thomas Meinertz; Andersson, Linus; Nordin, Steven;

    2015-01-01

    Chemical intolerance (CI) is a term used to describe a condition in which the sufferer experiences a complex array of recurrent unspecific symptoms attributed to low-level chemical exposure that most people regard as unproblematic. Severe CI constitutes the distinguishing feature of multiple...... chemical sensitivity (MCS). The symptoms reported by CI subjects are manifold, involving symptoms from multiple organs systems. In severe cases of CI, the condition can cause considerable life-style limitations with severe social, occupational and economic consequences. As no diagnostic tools for CI...

  8. Hazardous Chemicals

    Centers for Disease Control (CDC) Podcasts

    2007-04-10

    Chemicals are a part of our daily lives, providing many products and modern conveniences. With more than three decades of experience, The Centers for Disease Control and Prevention (CDC) has been in the forefront of efforts to protect and assess people's exposure to environmental and hazardous chemicals. This report provides information about hazardous chemicals and useful tips on how to protect you and your family from harmful exposure.  Created: 4/10/2007 by CDC National Center for Environmental Health.   Date Released: 4/13/2007.

  9. ELISA法和化学发光法对血清中HIV-1 HIV-2抗体、梅毒抗体和丙肝抗体的检测意义%The Significance of Detection of ELISA Method and Chemical Luminescence Method for Serum HIV-1 HIV-2 Antibody, Syphilis Antibody and Hepatitis C Antibodies

    Institute of Scientific and Technical Information of China (English)

    张巧安

    2016-01-01

    目的:探讨分析ELLSA法(酶联免疫吸附法)和化学发光法对血清中HIV-1/HIV-2抗体、梅毒抗体和丙抗体的临床检测意义。方法将382份脐血作为研究分析对象,分别采用酶联免疫吸附和化学发光法对所选标本进行检测,包含丙肝抗体、梅毒抗体、 HIV-1/HIV-2抗体检测。结果采用ELLSA检测后HIV-1/HIV-2抗体、梅毒抗体、丙肝抗体阳性率分别为0.52%、0.79%、1.05%。采用化学发光法检测HIV-1/HIV-2抗体、梅毒抗体、丙肝抗体3种检测的阳性率分别为0.79%、1.05%、1.31%。标准抗体品梯度稀释后再进行检测,将此3种抗体稀释程度为10 pg/mL,三组抗体采用化学发光法进行检测,其结果均为阳性,采用酶联免疫吸附方式进行检测的只有梅毒抗体呈阳性,其余两项均为阴性。结论化学发光法作为临床进行血清中HIV-1/HIV-2抗体、梅毒抗体、丙肝抗体检测的首选方案,此检测方式具有更高的灵敏性。%Objective To probe into the clinical detection significance of ELLSA method ( ELISA) and chemical luminescence method for HIV-1/HIV-2 antibody, syphilis antibody and antibody in serum. Methods 382 part of the cord blood were selected as the research object, they were respectively measured by enzyme linked immunosorbent assay and chemical luminescence method of the samples were detected and contains anti HCV, syphilis antibody and HIV-1/HIV-2 antibody detection. Results The ELLSA after the detection of HIV -1/HIV -2 antibody, syphilis antibody, hepatitis C antibody positive rates were 0. 52%, 0. 79%, 1. 05%. By chemical luminescent method to detect the HIV-1/HIV-2 antibody, syphilis antibody, hepatitis C antibody three detection positive rate were respectively 0. 79% and 1. 05% and 1. 31%. In addition, the dilution of the standard antibody was detected, and the dilution of the three antibodies was 10pg/ml, and the three groups were detected by chemical. luminescence method. The

  10. Effect of substituents on the strength of N-X (X = H, F, and Cl) bond dissociation energies: a high-level quantum chemical study.

    Science.gov (United States)

    O'Reilly, Robert J; Karton, Amir; Radom, Leo

    2011-06-02

    The effect of substituents on the strength of N-X (X = H, F, and Cl) bonds has been investigated using the high-level W2w thermochemical protocol. The substituents have been selected to be representative of the key functional groups that are likely to be of biological, synthetic, or industrial importance for these systems. We interpreted the effects through the calculation of relative N-X bond dissociation energies (BDE) or radical stabilization energies (RSE(NX)). The BDE and RSE(NX) values depend on stabilizing/destabilizing effects in both the reactant molecule and the product radical of the dissociation reactions. To assist us in the analysis of the substituent effects, a number of additional thermochemical quantities have been introduced, including molecule stabilization energies (MSE(NX)). We find that the RSE(NH) values are (a) increased by electron-donating alkyl substituents or the vinyl substituent, (b) increased in imines, and (c) decreased by electron-withdrawing substituents such as CF(3) and carbonyl moieties or through protonation. A different picture emerges when considering the RSE(NF) and RSE(NCl) values because of the electronegativities of the halogen atoms. The RSE(NX)s differ from the RSE(NH) values by an amount related to the stabilization of the N-halogenated molecules and given by MSE(NX). We find that substituents that stabilize/destabilize the radicals also tend to stabilize/destabilize the N-halogenated molecules. As a result, N-F- and N-Cl-containing molecules that include alkyl substituents or correspond to imines are generally associated with RSE(NF) and RSE(NCl) values that are less positive or more negative than the corresponding RSE(NH). In contrast, N-F- and N-Cl-containing molecules that include electron-withdrawing substituents or are protonated are generally associated with RSE(NF) and RSE(NCl) values that are more positive or less negative than the corresponding RSE(NH).

  11. Uncoated microcantilevers as chemical sensors

    Energy Technology Data Exchange (ETDEWEB)

    Thundat, Thomas G. (Knoxville, TN)

    2001-01-01

    A method and device are provided for chemical sensing using cantilevers that do not use chemically deposited, chemically specific layers. This novel device utilizes the adsorption-induced variation in the surfaces states on a cantilever. The methodology involves exciting charge carriers into or out of the surface states with photons having increasing discrete levels of energy. The excitation energy is provided as discrete levels of photon energy by scanning the wavelength of an exciting source that is illuminating the cantilever surface. When the charge carriers are excited into or out of the surface states, the cantilever bending changes due to changes in surface stress. The amount of cantilever bending with respect to an identical cantilever as a function of excitation energy is used to determine the energy levels associated with adsorbates.

  12. Synergy Effects in the Chemical Synthesis and Extensions of Multicomponent Reactions (MCRs)-The Low Energy Way to Ultra-Short Syntheses of Tailor-Made Molecules.

    Science.gov (United States)

    Eckert, Heiner

    2017-02-25

    Several novel methods, catalysts and reagents have been developed to improve organic synthesis. Synergistic effects between reactions, reagents and catalysts can lead to minor heats of reaction and occur as an inherent result of multicomponent reactions (MCRs) and their extensions. They enable syntheses to be performed at a low energy level and the number of synthesis steps to be drastically reduced in comparison with 'classical' two-component reactions, fulfilling the rules of Green Chemistry. The very high potential for variability, diversity and complexity of MCRs additionally generates an extremely diverse range of products, thus bringing us closer to the aim of being able to produce tailor-made and extremely low-cost materials, drugs and compound libraries.

  13. Sperm shape abnormalities induced by energy-related hydrocarbons and industrial chemicals. Progress report, January 1-June 30, 1979. [Methods of screening for toxic agents

    Energy Technology Data Exchange (ETDEWEB)

    Wyrobek, A.J.

    1979-07-23

    Using existing and new biological screening and testing systems, the presence of carcinogenic, mutagenic, teratogenic and physiologic or metabolically toxic agents associated with coal and oil shale extraction, conversion or utilization was identified. The purpose of the study is to further develop and apply the detection of morphologically abnormal mammalian sperm as a rapid, simple, quantitative assay of the pathologic response of the male gonad to toxic agents associated with the recovery, process stream, and emission of nonnuclear sources of energy, with primary attention to substances from in situ coal gasification and in situ oil-shale extraction. Changes in mouse sperm head dimensions following low dose x-ray exposure have been compiled and analyzed.

  14. Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species with Application to DSMC Simulations

    Science.gov (United States)

    Liechty, Derek S.

    2014-01-01

    The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for near-equilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion.

  15. Solar energy

    Energy Technology Data Exchange (ETDEWEB)

    Sommer-Larsen, P.; Krebs, F.C. (Risoe DTU, Roskilde (Denmark)); Plaza, D.M. (Plataforma Solar de Almeria-CIEMAT (Spain))

    2010-11-15

    Solar energy is the most abundant energy resource on earth. In a sustainable future with an ever-increasing demand for energy, we will need to use this resource better. Solar energy technologies either convert sunlight directly into heat and electrical energy or use it to power chemical conversions which create 'solar fuels' or synthetic compounds. Solar heating technologies have developed steadily for many years and solar heating and cooling is one of the world's commonest renewable energy technologies. This chapter, however, focuses on technologies for electricity production and touches more briefly on the prospects for solar fuels. The section on Danish perspectives also discusses solar thermal heating in district heating plants. In recent decades, two technologies for converting solar energy into electrical energy have dominated: photovoltaics (PV) and concentrating solar power (CSP). Today's silicon and thin-film PV technologies are advancing steadily, with new materials and technologies constantly being developed, and there are clear roadmaps for lowering production costs. In the discussion below we assess the maturation potential of currently emerging PV technologies within the next 40 years. Concentrating solar power is already a proven technology, and below we evaluate its potential to become a substantial part of the energy mix by 2050. Solar fuels cover a range of technologies. The chapter is to a great extent based on two recent roadmaps from the International Energy Agency (IEA). Many reports, predictions, scenarios and roadmaps for solar energy deployment exist. The IEA predictions for the penetration of solar energy in the future energy system are low relative to many of the other studies. The IEA roadmaps, however, cover most aspects of the future deployment of the technologies and reference older work. (Author)

  16. Chemical Anti-scaling Maintenance for Energy Conservation of Heat Medium Heater%热媒炉换热器的化学清洗

    Institute of Scientific and Technical Information of China (English)

    林杨; 林世着; 刘军海; 徐竹林; 李伟华

    2011-01-01

    The tube side and shell side of heat medium heaters are susceptible to be blocked due to the coking and the heat efficiency may be reduced due to superheat. Traditional physical cleaning method is time and labour consuming; and hard to reach good anti-scaling result. In order to achieve the cleaning effect and corrosion prevention, the maintaining and cleaning project of the heat medium heater in Longkou natural gas supplier termination of China Petroleum Cooperation (Longkou Termination for abbreviation) was taken as a basis, the technology of anti-scaling cleaning by chemical interfacial active agent was studied. It is shown that the technology has good performance. It can be used in oil industry well and enhance the safe operation effectively.%热媒炉换热器的管程和壳程经常会因导热油过热结焦形成堵塞或导热效率下降,采用物理清洗方法效果甚微。本工作以中海石油(中国)有限公司天津分公司龙口天然气处理终端(以下简称龙口终端)热媒炉的防腐蚀清洗系统维护工程为基础,建立了利用热媒炉原有系统循环泵进行强制化学清洗的维护新工艺,达到了除垢和防腐蚀的双重维护效果。实践证明,该清洗流程简捷、高效,适用于生产应用,可有效提高设备的安全运行质量。

  17. Energy savings by means of fuel cell electrodes in electro-chemical industries. Progress report, November 1, 1979-January 31, 1980

    Energy Technology Data Exchange (ETDEWEB)

    Bar-Ilan, A.; Juda, W.; Allen, R.J.; Lindstrom, R.W.

    1980-04-18

    Zinc electrowinning data, obtained with hydrogen depolarized anodes operating in a plant feed electrolyte at 55/sup 0/C, are presented in this quarterly report for investigations involving the following: performance of an anode containing a low platinum loading, i.e. 0.09 mg/cm/sup 2/ instead of the typical 0.33 mg/cm/sup 2/, and an anode catalyzed with palladium instead of platinum; establishment of a feed and bleed system to maintain a constant electrolyte composition; exploratory experiments on the effect of the rate and mode of electrolyte flow on the quality of the zinc plate at high current densities; performance of the anode with feeds of varying degrees of purification pre-treatment, and containing either 50 or 150 g/l Zn/sup + +/; the effect upon cell voltage of decreasing the hydrogen flowrate to the anode by dilution of the feed gas with nitrogen; the effect upon cell voltage of increasing the back pressure of the hydrogen gas fed to the anode; the effect upon energy consumption and current efficiency of varying the current density and the Zn/sup + +/ concentration; trace elemental analysis of a cathodic zinc plate of commercial-size thickness, as produced using the catalytic H/sub 2/ anode; further comparison of the effects of feed solution purification; and performance of four different Prototech Pt anodes.

  18. Chemical and electrochemical behavior of the Cr(III)/Cr(II) half-cell in the iron-chromium redox energy storage system

    Science.gov (United States)

    Johnson, D. A.; Reid, M. A.

    1985-01-01

    The Cr(III) complexes present in the acidified chromium solutions used in the iron-chromium redox energy storage system have been isolated and identified as Cr(H2O)6(3+) and Cr(H2O)5Cl(2+) by ion-exchange chromatography and visible spectrophotometry. The cell reactions during charge-discharge cycles have been followed by means of visible spectrophotometry. The spectral bands were resolved into component peaks and concentrations of the Cr(III) species calculated using Beer's law. During the charge mode, Cr(H2O)5Cl(2+) is reduced to Cr(H2O)5Cl(+), and during the discharge mode Cr(H2O)5Cl(+) is oxidized back to Cr(H2O)5Cl(2+). Electrode potential measurements also support this interpretation. Hysteresis effects in the charge-discharge curves can be explained by the slow attainment of equilibrium between Cr(H2O)6(3+) and Cr(H2O)5Cl(2+).

  19. High-resolution chemical analysis on cycled LiFePO4 battery electrodes using energy-filtered transmission electron microscopy

    Science.gov (United States)

    Sugar, Joshua D.; El Gabaly, Farid; Chueh, William C.; Fenton, Kyle R.; Tyliszczak, Tolek; Kotula, Paul G.; Bartelt, Norman C.

    2014-01-01

    We demonstrate an ex situ method for analyzing the chemistry of battery electrode particles after electrochemical cycling using the transmission electron microscope (TEM). The arrangement of particles during our analysis is the same as when the particles are being cycled. We start by sectioning LiFePO4 battery electrodes using an ultramicrotome. We then show that mapping of the Fe2+ and Fe3+ oxidation state using energy-filtered TEM (EFTEM) and multivariate statistical analysis techniques can be used to determine the spatial distribution of Li in the particles. This approach is validated by comparison with scanning transmission X-ray microscopy (STXM) analysis of the same samples [Chueh et al. Nanoletters, 13 (3) (2013) 866-72]. EFTEM uses a parallel electron beam and reduces the electron-beam dose (and potential beam-induced damage) to the sample when compared to alternate techniques that use a focused probe (e.g. STEM-EELS). Our analysis confirms that under the charging conditions of the analyzed battery, mixed phase particles are rare and thus Li intercalation is limited by the nucleation of new phases.

  20. Chemical Physics Electrons and Excitations

    CERN Document Server

    Larsson, Sven

    2012-01-01

    A full understanding of modern chemistry is impossible without quantum theory. Since the advent of quantum mechanics in 1925, a number of chemical phenomena have been explained, such as electron transfer, excitation energy transfer, and other phenomena in photochemistry and photo-physics. Chemical bonds can now be accurately calculated with the help of a personal computer. Addressing students of theoretical and quantum chemistry and their counterparts in physics, Chemical Physics: Electrons and Excitations introduces chemical physics as a gateway to fields such as photo physics, solid-state ph

  1. Bond energies of ThO+ and ThC+: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO

    Science.gov (United States)

    Cox, Richard M.; Citir, Murat; Armentrout, P. B.; Battey, Samuel R.; Peterson, Kirk A.

    2016-05-01

    Kinetic energy dependent reactions of Th+ with O2 and CO are studied using a guided ion beam tandem mass spectrometer. The formation of ThO+ in the reaction of Th+ with O2 is observed to be exothermic and barrierless with a reaction efficiency at low energies of k/kLGS = 1.21 ± 0.24 similar to the efficiency observed in ion cyclotron resonance experiments. Formation of ThO+ and ThC+ in the reaction of Th+ with CO is endothermic in both cases. The kinetic energy dependent cross sections for formation of these product ions were evaluated to determine 0 K bond dissociation energies (BDEs) of D0(Th+-O) = 8.57 ± 0.14 eV and D0(Th+-C) = 4.82 ± 0.29 eV. The present value of D0 (Th+-O) is within experimental uncertainty of previously reported experimental values, whereas this is the first report of D0 (Th+-C). Both BDEs are observed to be larger than those of their transition metal congeners, TiL+, ZrL+, and HfL+ (L = O and C), believed to be a result of lanthanide contraction. Additionally, the reactions were explored by quantum chemical calculations, including a full Feller-Peterson-Dixon composite approach with correlation contributions up to coupled-cluster singles and doubles with iterative triples and quadruples (CCSDTQ) for ThC, ThC+, ThO, and ThO+, as well as more approximate CCSD with perturbative (triples) [CCSD(T)] calculations where a semi-empirical model was used to estimate spin-orbit energy contributions. Finally, the ThO+ BDE is compared to other actinide (An) oxide cation BDEs and a simple model utilizing An+ promotion energies to the reactive state is used to estimate AnO+ and AnC+ BDEs. For AnO+, this model yields predictions that are typically within experimental uncertainty and performs better than density functional theory calculations presented previously.

  2. Apparent tunneling in chemical reactions

    DEFF Research Database (Denmark)

    Henriksen, Niels Engholm; Hansen, Flemming Yssing; Billing, G. D.

    2000-01-01

    A necessary condition for tunneling in a chemical reaction is that the probability of crossing a barrier is non-zero, when the energy of the reactants is below the potential energy of the barrier. Due to the non-classical nature (i.e, momentum uncertainty) of vibrational states this is, however...

  3. Applied chemical engineering thermodynamics

    CERN Document Server

    Tassios, Dimitrios P

    1993-01-01

    Applied Chemical Engineering Thermodynamics provides the undergraduate and graduate student of chemical engineering with the basic knowledge, the methodology and the references he needs to apply it in industrial practice. Thus, in addition to the classical topics of the laws of thermodynamics,pure component and mixture thermodynamic properties as well as phase and chemical equilibria the reader will find: - history of thermodynamics - energy conservation - internmolecular forces and molecular thermodynamics - cubic equations of state - statistical mechanics. A great number of calculated problems with solutions and an appendix with numerous tables of numbers of practical importance are extremely helpful for applied calculations. The computer programs on the included disk help the student to become familiar with the typical methods used in industry for volumetric and vapor-liquid equilibria calculations.

  4. Research in the chemical sciences. Summaries of FY 1995

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-09-01

    This summary book is published annually to provide information on research supported by the Department of Energy`s Division of Chemical Sciences, which is one of four Divisions of the Office of Basic Energy Sciences in the Office of Energy Research. These summaries provide the scientific and technical public, as well as the legislative and executive branches of the Government, information, either generally or in some depth, about the Chemical Sciences program. Scientists interested in proposing research for support will find the publication useful for gauging the scope of the present basic research program and it`s relationship to their interests. Proposals that expand this scope may also be considered or directed to more appropriate offices. The primary goal of the research summarized here is to add significantly to the knowledge base in which existing and future efficient and safe energy technologies can evolve. As a result, scientific excellence is a major criterion applied in the selection of research supported by the Division of Chemical Sciences, but another important consideration is emphasis on science that is advancing in ways that will produce new information related to energy.

  5. Chemical Analysis of Reaction Rims on Olivine Crystals in Natural Samples of Black Dacite Using Energy-Dispersive X-Ray Spectroscopy, Lassen Peak, CA.

    Science.gov (United States)

    Graham, N. A.

    2014-12-01

    Lassen Volcanic Center is the southernmost volcanic region in the Cascade volcanic arc formed by the Cascadia Subduction Zone. Lassen Peak last erupted in 1915 in an arc related event producing a black dacite material containing xenocrystic olivine grains with apparent orthopyroxene reaction rims. The reaction rims on these olivine grains are believed to have formed by reactions that ensued from a mixing/mingling event that occurred prior to eruption between the admixed mafic andesitic magma and a silicic dacite host material. Natural samples of the 1915 black dacite from Lassen Peak, CA were prepared into 15 polished thin sections and carbon coated for analysis using a FEI Quanta 250 Scanning Electron Microscope (SEM) to identify and measure mineral textures and disequilibrium reaction rims. Observed mineralogical textures related to magma mixing include biotite and amphibole grains with apparent dehydration/breakdown rims, pyroxene-rimmed quartz grains, high concentration of microlites in glass matrix, and pyroxene/amphibole reaction rims on olivine grains. Olivine dissolution is evidenced as increased iron concentration toward convolute edges of olivine grains as observed by Backscatter Electron (BSE) imagery and elemental mapping using NSS spectral imaging software. In an attempt to quantify the area of reaction rim growth on olivine grains within these samples, high-resolution BSE images of 30 different olivine grains were collected along with Energy-Dispersive X-Ray Spectroscopy (EDS) of different phases. Olivine cores and rims were extracted from BSE images using Photoshop and saved as separate image files. ImageJ software was used to calculate the area (μm2) of the core and rim of these grains. Average pyroxene reaction rim width for 30 grains was determined to be 11.68+/-1.65 μm. Rim widths of all 30 grains were averaged together to produce an overall average rim width for the Lassen Peak black dacite. By quantifying the reaction rims on olivine grains

  6. 银屑病合并代谢综合征患者血hs-CRP、IL-6水平及理化指标变化的意义%Significances of hs-CRP and IL-6 Levels and Changes of Physical and Chemical Indexes in Blood of Psoriasis Pa-tients with Metabolic Syndrome

    Institute of Scientific and Technical Information of China (English)

    史雅琼; 马建伟; 庞晓文; 林凯; 施东雯; 刘芳

    2015-01-01

    Objective To explore the characteristics of hs-CRP and interleukin-6 (IL-6) levels and changes of physical and chemical indexes in blood of psoriasis ( PS) patients with metabolic syndrome ( MS) so as to provide the foundation for further studying the pathogenesy of PS complicated with MS. Methods The hs-CRP and IL-6 levels and physical and chemical indexes of 74 PS patients with MS ( observation group) were detected, meanwhile the results were compared with those in psoriasis patients (PS group, n=40) and normal controls (NC group, n=70). Results In ob-servation group, the IL-6 and hs-CRP levels were higher than those in PS group, and the differences were statistically sig-nificant (P0. 05). The values of EOS, MCV, MCH and PCT in PS group were higher than those in the NC group (P0. 05). Conclusion The inflammation status of PS patients with MS can be found more obvious than that in the PS patients, and MS may increase inflammation in PS patients with a high level of blood viscosity.%目的 探讨银屑病( psoriasis, PS)合并代谢综合征( metabolic syndrome, MS)患者超敏-C反应蛋白( hs-CRP)、白细胞介素-6(IL-6)水平以及理化指标变化特点,为进一步研究PS合并MS发病机制奠定基础. 方法 对74例PS合并MS患者(观察组) hs-CRP、IL-6以及理化指标进行检测,同时与单纯银屑病患者( PS组,40例)、正常对照组(体检健康者,70例)进行比较. 结果 观察组IL-6、hs-CRP 水平均高于PS组,差异有统计学意义(P0. 05);PS组EOS、MCV、MCH、PCT均高于正常对照组(P0. 05). 结论 PS合并MS患者炎症状态较单纯PS患者更加明显,MS会加重PS患者的炎症状态,且PS患者血液黏稠度高.

  7. Research and development of utilization technology of solar thermal system for industrial and other use. Research and development of key technology (energy conversion on technology using chemical reactions); Sangyoyo nado solar system jitsuyoka gijutsu kaihatsu. Yoso gijutsu no kenkyu (kagaku energy henkan gijutsu no kenkyu)

    Energy Technology Data Exchange (ETDEWEB)

    Takita, M. [New Energy and Industrial Technology Development Organization, Tokyo (Japan)

    1994-12-01

    Described herein are the results of the FY1994 research program for energy conversion technology using chemical reactions by the aid of solar energy. The demonstration runs were conducted by a bench-scale unit, which was operated stably for 100h, to produce promising results. The catalyst exhibits stable performance, without showing a sign of deactivation. It is found that the heat pump system works well, without being interfered with accumulated by-products. A heat of approximately 2,100kcal/h is recovered. It is confirmed that steam of 150{degree}C and 200{degree}C is generated from hot water of 80{degree}C and 95{degree}C, respectively. The bench-scale runs show a thermal efficiency of around 10%, which is lower than the target level. However, the runs with hydrogen-occluding alloy attain a process thermal efficiency of 30%. The system in which solar collector and chemical heat pump units are combined is evaluated with respect to its economic efficiency and operability for its eventual commercialization. 6 figs., 2 tabs.

  8. Energy and environment. Annual report, 1975

    Energy Technology Data Exchange (ETDEWEB)

    Barton, R.G.; Lizama, L.R. (eds.)

    1976-01-01

    Progress is reported on the following programs: geothermal and geosciences; controlled thermonuclear research; chemical processing; instrument development; environment; energy use and conservation; energy analysis; and engineering sciences.

  9. Chemical Mahjong

    Science.gov (United States)

    Cossairt, Travis J.; Grubbs, W. Tandy

    2011-01-01

    An open-access, Web-based mnemonic game is described whereby introductory chemistry knowledge is tested using mahjong solitaire game play. Several tile sets and board layouts are included that are themed upon different chemical topics. Introductory tile sets can be selected that prompt the player to match element names to symbols and metric…

  10. Chemical dispersants

    NARCIS (Netherlands)

    Rahsepar, Shokouhalsadat; Smit, Martijn P.J.; Murk, Albertinka J.; Rijnaarts, Huub H.M.; Langenhoff, Alette A.M.

    2016-01-01

    Chemical dispersants were used in response to the Deepwater Horizon oil spill in the Gulf of Mexico, both at the sea surface and the wellhead. Their effect on oil biodegradation is unclear, as studies showed both inhibition and enhancement. This study addresses the effect of Corexit on oil biodeg

  11. Chemical Biodynamics Division. Annual report 1979

    Energy Technology Data Exchange (ETDEWEB)

    1980-08-01

    The Chemical Biodynamics Division of LBL continues to conduct basic research on the dynamics of living cells and on the interaction of radiant energy with organic matter. Many aspects of this basic research are related to problems of environmental and health effects of fossil fuel combustion, solar energy conversion and chemical/ viral carcinogenesis.

  12. Bulk chemicals from biomass

    NARCIS (Netherlands)

    Haveren, van J.; Scott, E.L.; Sanders, J.P.M.

    2008-01-01

    Given the current robust forces driving sustainable production, and available biomass conversion technologies, biomass-based routes are expected to make a significant impact on the production of bulk chemicals within 10 years, and a huge impact within 20-30 years. In the Port of Rotterdam there is a

  13. Carbon Nanostructure-Based Field-Effect Transistors for Label-Free Chemical/Biological Sensors

    Directory of Open Access Journals (Sweden)

    PingAn Hu

    2010-05-01

    Full Text Available Over the past decade, electrical detection of chemical and biological species using novel nanostructure-based devices has attracted significant attention for chemical, genomics, biomedical diagnostics, and drug discovery applications. The use of nanostructured devices in chemical/biological sensors in place of conventional sensing technologies has advantages of high sensitivity, low decreased energy consumption and potentially highly miniaturized integration. Owing to their particular structure, excellent electrical properties and high chemical stability, carbon nanotube and graphene based electrical devices have been widely developed for high performance label-free chemical/biological sensors. Here, we review the latest developments of carbon nanostructure-based transistor sensors in ultrasensitive detection of chemical/biological entities, such as poisonous gases, nucleic acids, proteins and cells.

  14. APOLLO: A computer program for the calculation of chemical equilibrium and reaction kinetics of chemical systems

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, H.D.

    1991-11-01

    Several of the technologies being evaluated for the treatment of waste material involve chemical reactions. Our example is the in situ vitrification (ISV) process where electrical energy is used to melt soil and waste into a ``glass like`` material that immobilizes and encapsulates any residual waste. During the ISV process, various chemical reactions may occur that produce significant amounts of products which must be contained and treated. The APOLLO program was developed to assist in predicting the composition of the gases that are formed. Although the development of this program was directed toward ISV applications, it should be applicable to other technologies where chemical reactions are of interest. This document presents the mathematical methodology of the APOLLO computer code. APOLLO is a computer code that calculates the products of both equilibrium and kinetic chemical reactions. The current version, written in FORTRAN, is readily adaptable to existing transport programs designed for the analysis of chemically reacting flow systems. Separate subroutines EQREACT and KIREACT for equilibrium ad kinetic chemistry respectively have been developed. A full detailed description of the numerical techniques used, which include both Lagrange multiplies and a third-order integrating scheme is presented. Sample test problems are presented and the results are in excellent agreement with those reported in the literature.

  15. APOLLO: A computer program for the calculation of chemical equilibrium and reaction kinetics of chemical systems

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, H.D.

    1991-11-01

    Several of the technologies being evaluated for the treatment of waste material involve chemical reactions. Our example is the in situ vitrification (ISV) process where electrical energy is used to melt soil and waste into a glass like'' material that immobilizes and encapsulates any residual waste. During the ISV process, various chemical reactions may occur that produce significant amounts of products which must be contained and treated. The APOLLO program was developed to assist in predicting the composition of the gases that are formed. Although the development of this program was directed toward ISV applications, it should be applicable to other technologies where chemical reactions are of interest. This document presents the mathematical methodology of the APOLLO computer code. APOLLO is a computer code that calculates the products of both equilibrium and kinetic chemical reactions. The current version, written in FORTRAN, is readily adaptable to existing transport programs designed for the analysis of chemically reacting flow systems. Separate subroutines EQREACT and KIREACT for equilibrium ad kinetic chemistry respectively have been developed. A full detailed description of the numerical techniques used, which include both Lagrange multiplies and a third-order integrating scheme is presented. Sample test problems are presented and the results are in excellent agreement with those reported in the literature.

  16. Annual Report 1998: Chemical Structure and Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    SD Colson; RS McDowell

    1999-05-10

    The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Labo- ratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of- the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interracial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in envi- ronmental chemistry and in nuclear waste proc- essing and storage; and (3) developing state-of- the-art analytical methods for characterizing com- plex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. Our program aims at achieving a quantitative understanding of chemical reactions at interfaces and, more generally, in condensed media, compa- rable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for pre- dicting macroscopic chemical behavior in con- densed and heterogeneous media, which will add significantly to the value of field-scale envi- ronmental models, predictions of short- and long- term nuclear waste storage stabilities, and other areas related to the primary missions of the U.S. Department of Energy (DOE).

  17. Wave energy budget analysis in the Earth's radiation belts uncovers a missing energy.

    Science.gov (United States)

    Artemyev, A V; Agapitov, O V; Mourenas, D; Krasnoselskikh, V V; Mozer, F S

    2015-05-15

    Whistler-mode emissions are important electromagnetic waves pervasive in the Earth's magnetosphere, where they continuously remove or energize electrons trapped by the geomagnetic field, controlling radiation hazards to satellites and astronauts and the upper-atmosphere ionization or chemical composition. Here, we report an analysis of 10-year Cluster data, statistically evaluating the full wave energy budget in the Earth's magnetosphere, revealing that a significant fraction of the energy corresponds to hitherto generally neglected very oblique waves. Such waves, with 10 times smaller magnetic power than parallel waves, typically have similar total energy. Moreover, they carry up to 80% of the wave energy involved in wave-particle resonant interactions. It implies that electron heating and precipitation into the atmosphere may have been significantly under/over-valued in past studies considering only conventional quasi-parallel waves. Very oblique waves may turn out to be a crucial agent of energy redistribution in the Earth's radiation belts, controlled by solar activity.

  18. Phase Equilibria of Stored Chemical Energy Reactants.

    Science.gov (United States)

    1984-07-25

    The reaction of lithium aluminum alloy with water at high temperature is considered in terms of phase equilibria in the system Li-A1-0-H. A...thermodynamic analysis of the system reveals the potential importance of lithium hydride as a reaction product. Major needs for experimental phase equilibria data

  19. Energy partitioning in elementary chemical processes

    Energy Technology Data Exchange (ETDEWEB)

    Bersohn, R. [Columbia Univ., New York, NY (United States)

    1993-12-01

    In the past year research has centered on the decomposition of hot molecules, the reaction of ethynyl radicals with hydrogen molecules and the reaction of oxygen atoms with acetylene. Reaction kinetics studies are reported for each of these systems.

  20. Chemical Reactions at Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Michael Henderson and Nancy Ryan Gray

    2010-04-14

    Chemical reactions at surfaces underlie some of the most important processes of today, including catalysis, energy conversion, microelectronics, human health and the environment. Understanding surface chemical reactions at a fundamental level is at the core of the field of surface science. The Gordon Research Conference on Chemical Reactions at Surfaces is one of the premiere meetings in the field. The program this year will cover a broad range of topics, including heterogeneous catalysis and surface chemistry, surfaces in environmental chemistry and energy conversion, reactions at the liquid-solid and liquid-gas interface, electronic materials growth and surface modification, biological interfaces, and electrons and photons at surfaces. An exciting program is planned, with contributions from outstanding speakers and discussion leaders from the international scientific community. The conference provides a dynamic environment with ample time for discussion and interaction. Attendees are encouraged to present posters; the poster sessions are historically well attended and stimulate additional discussions. The conference provides an excellent opportunity for junior researchers (e.g. graduate students or postdocs) to present their work and interact with established leaders in the field.