Density-functional theory for fluid-solid and solid-solid phase transitions.

Science.gov (United States)

Bharadwaj, Atul S; Singh, Yashwant

2017-03-01

We develop a theory to describe solid-solid phase transitions. The density functional formalism of classical statistical mechanics is used to find an exact expression for the difference in the grand thermodynamic potentials of the two coexisting phases. The expression involves both the symmetry conserving and the symmetry broken parts of the direct pair correlation function. The theory is used to calculate phase diagram of systems of soft spheres interacting via inverse power potentials u(r)=ε(σ/r)^{n}, where parameter n measures softness of the potential. We find that for 1/nfcc) structure while for 1/n≥0.154 the body-centred-cubic (bcc) structure is preferred. The bcc structure transforms into the fcc structure upon increasing the density. The calculated phase diagram is in good agreement with the one found from molecular simulations.

Mössbauer spectra obtained using β - γ coincidence method after 57Mn implantation into LiH and LiD

Science.gov (United States)

Sato, Y.; Kobayashi, Y.; Yamada, Y.; Kubo, M. K.; Mihara, M.; Nagatomo, T.; Sato, W.; Miyazaki, J.; Tanigawa, S.; Natori, D.; Sato, S.; Kitagawa, A.

2016-12-01

Highly energetic 57Mn ( T 1/2 = 1.45 m) was generated by nuclear projectile fragmentation in a heavy-ion accelerator, and implanted into lithium hydride (LiH) and lithium deuteride (LiD) at 578 K. Mössbauer spectroscopy with β - γ coincidence detection was then carried out on the 57Fe obtained from β -decay of the 57Mn to study the time dependence of the site distributions and coordination environments of dilute Fe atoms implanted in the LiH and LiD. The results suggest that the Fe atoms can substitute for either the Li and H or D atoms within 100 ns. Additionally, the displacement behavior of the substitutional 57Fe atoms on the lattice sites is discussed.

Effect of chemical and isotope substitution in LiH crystals on polariton emission

International Nuclear Information System (INIS)

Plekhanov, V.G.

1994-01-01

Measurements of fine structure of phonon-free line of free exciton radiation in mixed crystals LiH x F 1-x (o x D 1-x (O x F 1-x crystals a sharp increase in the intensity of phonon-free line of free exciton radiation as compared with its LO repetitions is observed. The experimental results suggest manifestation of polariton effects in mixed crystals produced on the basis of lithium hydride. 17 refs., 2 figs

Hydrogen storage properties of rare earth (RE) borohydrides (RE = La, Er) in composite mixtures with LiBH{sub 4} and LiH

Energy Technology Data Exchange (ETDEWEB)

Frommen, Christoph; Heere, Michael [Institute for Energy Technology, Physics Department, P.O. Box 40, NO-2027 Kjeller (Norway); Riktor, Marit D. [Institute for Energy Technology, Physics Department, P.O. Box 40, NO-2027 Kjeller (Norway); SINTEF Materials and Chemistry, Forskningsveien 1, NO-0314 Oslo (Norway); Sørby, Magnus H. [Institute for Energy Technology, Physics Department, P.O. Box 40, NO-2027 Kjeller (Norway); Hauback, Bjørn C., E-mail: bjorn.hauback@ife.no [Institute for Energy Technology, Physics Department, P.O. Box 40, NO-2027 Kjeller (Norway)

2015-10-05

Highlights: • 6LiBH{sub 4}–RECl{sub 3}–3LiH composites (RE = La, Er) studied for the first time. • Drastically reduced decomposition temperature (300 {sup o}C) compared to LiBH{sub 4} (>400 °C). • Partial reversibility for 6LiBH{sub 4}–LaCl{sub 3}–3LiH: (19% at 340 °C, 10 MPa). • Excellent reversibility for 6LiBH{sub 4}–ErCl{sub 3}–3LiH: (80% at 340 °C, 10 MPa). • Reversibility comparable to that obtained for pure LiBH{sub 4} (76% at 600 °C and 15.5 MPa). - Abstract: Mixtures of 6LiBH{sub 4}–RECl{sub 3}–3LiH (RE = La, Er) have been produced by mechanochemical milling and their structure, thermal decomposition and reversibility have been studied. Hydrogen desorption starts around 300 °C in both composites. Heating to 400 °C yields LaB{sub 6}, ErB{sub 4} and REH{sub 2+δ} as major decomposition products. LiBH{sub 4} is destabilized by REH{sub 2+δ} formed through decomposition of the parent borohydrides LiLa(BH{sub 4}){sub 3}Cl and Er(BH{sub 4}){sub 3}, respectively, and its hydrogen release temperature is reduced by 100 °C as compared to pure ball-milled LiBH{sub 4}. The lanthanum-containing composite releases 4.2 wt.% H between 300 and 350 °C and shows a limited reversibility of ∼20% (340 °C, 10 MPa) probably due to hydrogen uptake by some amorphous boron-containing phases. For 6LiBH{sub 4}–ErCl{sub 3}–3LiH about 3 wt.% H is evolved up to 400 °C. Desorption against 0.5 MPa backpressure results in an increased reversibility (∼80%) as compared to vacuum (∼66%). Rehydrogenation (340 °C, 10 MPa) shows the formation of ErH{sub 3} and LiBH{sub 4} at drastically reduced conditions compared to pure LiBH{sub 4} (>400 °C, >10 MPa)

K-α X-ray Thomson Scattering From Dense Plasmas

International Nuclear Information System (INIS)

Kritcher, Andrea L.; Neumayer, Paul; Castor, John; Doeppner, Tilo; Landen, Otto L.; Ng, Andrew; Pollaine, Steve; Price, Dwight; Glenzer, Siegfried H.; Falcone, Roger W.; Ja Lee, Hae; Lee, Richard W.; Morse, Edward C.

2009-01-01

Spectrally resolved Thomson scattering using ultra-fast K-α x rays has measured the compression and heating of shocked compressed matter. The evolution and coalescence of two shock waves traveling through a solid density LiH target were characterized by the elastic scattering component. The density and temperature at shock coalescence, 2.2 eV and 1.7x10 23 cm -3 , were determined from the plasmon frequency shift and the relative intensity of the elastic and inelastic scattering features in the collective scattering regime. The observation of plasmon scattering at coalescence indicates a transition to the dense metallic state in LiH. The density and temperature regimes accessed in these experiments are relevant for inertial confinement fusion experiments and for the study of planetary formation.

K-(alpha) X-ray Thomson Scattering From Dense Plasmas

International Nuclear Information System (INIS)

Kritcher, A.L.; Neumayer, P.; Castor, J.; Doppner, T.; Falcone, R.W.; Landen, O.L.; Lee, H.J.; Lee, R.W.; Morse, E.C.; Ng, A.; Pollaine, S.; Price, D.; Glenzer, S.H.

2009-01-01

Spectrally resolved Thomson scattering using ultra-fast K-α x-rays has measured the compression and heating of shocked compressed matter. The evolution and coalescence of two shock waves traveling through a solid density LiH target were characterized by the elastic scattering component. The density and temperature at shock coalescence, 2.2 eV and 1.7 x 10 23 cm -3 , were determined from the plasmon frequency shift and the relative intensity of the elastic and inelastic scattering features in the collective scattering regime. The observation of plasmon scattering at coalescence indicates a transition to the dense metallic state in LiH. The density and temperature regimes accessed in these experiments are relevant for inertial confinement fusion experiments and for the study of planetary formation

Quantum molecular dynamics simulations of warm dense lithium hydride: Examination of mixing rules

International Nuclear Information System (INIS)

Horner, D. A.; Kress, J. D.; Collins, L. A.

2008-01-01

We have performed a systematic study of lithium hydride (LiH) in a density range from half to twice solid for temperatures from 0.5 to 3.0 eV using quantum molecular dynamics (QMD) methods and have tested density and pressure mixing rules for obtaining equations of state and optical properties such as frequency-dependent absorption coefficients and Rosseland mean opacities. The QMD simulations for the full LiH fluid served as a benchmark against which to assess the rules. In general, the mixing rule based on the pressure matching produces superior equations of state and mean opacities for the mixture except at the very lowest temperatures and densities. However, the frequency-dependent absorption coefficients displayed considerable differences in some frequency ranges except at the highest temperatures and densities

Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule

Science.gov (United States)

Diniz, Leonardo G.; Kirnosov, Nikita; Alijah, Alexander; Mohallem, José R.; Adamowicz, Ludwik

2016-04-01

A very accurate dipole moment curve (DMC) for the ground X1Σ+ electronic state of the 7LiH molecule is reported. It is calculated with the use of all-particle explicitly correlated Gaussian functions with shifted centers. The DMC - the most accurate to our knowledge - and the corresponding highly accurate potential energy curve are used to calculate the transition energies, the transition dipole moments, and the Einstein coefficients for the rovibrational transitions with ΔJ = - 1 and Δv ⩽ 5 . The importance of the non-adiabatic effects in determining these properties is evaluated using the model of a vibrational R-dependent effective reduced mass in the rovibrational calculations introduced earlier (Diniz et al., 2015). The results of the present calculations are used to assess the quality of the two complete linelists of 7LiH available in the literature.

LiH destruction by protons: a comparison of quantum models for an important astrochemical process

International Nuclear Information System (INIS)

Bovino, S; Tacconi, M; Gianturco, F A

2011-01-01

The reaction LiH+H + →Li+H 2 + is considered one of the possible pathways leading to the destruction of LiH molecules taken to be present during the gravitational collapsing phase of the early universe history. We examine the results for the above gas-phase reaction rates produced from different quantum models of its dynamics and assess the overall computational reliability of the final data.

Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

DEFF Research Database (Denmark)

Sharma, S.; Pittalis, S.; Kurth, S.

2007-01-01

The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co......, and Ni) and nonmagnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results....

Exciton spectra of mixed LiH1-xDx crystals

International Nuclear Information System (INIS)

Plekhanov, V.G.

1989-01-01

The results of low-tempertaure experimental investigation of exciton spectra of pure surface of mixed crystals LiH 1-x d x forming the continuous series of a solved solution are presented. The long-wave reflection spectra is formed, as in pure crystals, by excitons of a large radius. The developed structure of spectra of exciton luminiscence consisting mainly of LO-lines, testifies to the intraband Frelich mechanism of free exciton scattering by LO-phonos, playing the considerable role in renormalization of the exciton Rydberg and the energy of interband transitions. Increase of the concentration of deuterium in mixed crystals causes a short-wave shift in the reflection spectrum and luminescence and continuous decrease of LO-phonon energy together with the increase of Rydberg exciton

LiH destruction by protons: a comparison of quantum models for an important astrochemical process

Energy Technology Data Exchange (ETDEWEB)

Bovino, S; Tacconi, M; Gianturco, F A, E-mail: fa.gianturco@caspur.it [Department of Chemistry, Sapienza University of Rome P.le A Moro, 5, 00185 Rome (Italy)

2011-08-01

The reaction LiH+H{sup +}{yields}Li+H{sub 2}{sup +} is considered one of the possible pathways leading to the destruction of LiH molecules taken to be present during the gravitational collapsing phase of the early universe history. We examine the results for the above gas-phase reaction rates produced from different quantum models of its dynamics and assess the overall computational reliability of the final data.

Mössbauer spectra obtained using β − γ coincidence method after {sup 57}Mn implantation into LiH and LiD

Energy Technology Data Exchange (ETDEWEB)

Sato, Y.; Kobayashi, Y., E-mail: kyoshio@pc.uec.ac.jp [University of Electro-Communication, Graduate School of Engineering and Science (Japan); Yamada, Y. [Tokyo University of Science, Department of Chemistry (Japan); Kubo, M. K. [International Christian University, Division of Arts Science (Japan); Mihara, M. [Osaka University, Graduate School of Science (Japan); Nagatomo, T. [RIKEN, Nishina Center Accelerator Based Science (Japan); Sato, W. [Kanazawa University, Department of Chemistry (Japan); Miyazaki, J. [Tokyo University Agri. Technology, Department of Chemistry and Engineering (Japan); Tanigawa, S.; Natori, D. [University of Electro-Communication, Graduate School of Engineering and Science (Japan); Sato, S.; Kitagawa, A. [National Institute Radiological Sciences (NIRS) (Japan)

2016-12-15

Highly energetic {sup 57}Mn (T{sub 1/2} = 1.45 m) was generated by nuclear projectile fragmentation in a heavy-ion accelerator, and implanted into lithium hydride (LiH) and lithium deuteride (LiD) at 578 K. Mössbauer spectroscopy with β − γ coincidence detection was then carried out on the {sup 57}Fe obtained from β{sup −}decay of the {sup 57}Mn to study the time dependence of the site distributions and coordination environments of dilute Fe atoms implanted in the LiH and LiD. The results suggest that the Fe atoms can substitute for either the Li and H or D atoms within 100 ns. Additionally, the displacement behavior of the substitutional {sup 57}Fe atoms on the lattice sites is discussed.

Enhancing atom densities in solid hydrogen by isotopic substitution

International Nuclear Information System (INIS)

Collins, G.W.; Souers, P.C.; Mapoles, E.R.; Magnotta, F.

1991-01-01

Atomic hydrogen inside solid H 2 increases the energy density by 200 MegaJoules/m 3 , for each percent mole fraction stored. How many atoms can be stored in solid hydrogen? To answer this, we need to know: (1) how to produce and trap hydrogen atoms in solid hydrogen, (2) how to keep the atoms from recombining into the ground molecular state, and (3) how to measure the atom density in solid hydrogen. Each of these topics will be addressed in this paper. Hydrogen atoms can be trapped in solid hydrogen by co-condensing atoms and molecules, external irradiation of solid H 2 , or introducing a radioactive impurity inside the hydrogen lattice. Tritium, a heavy isotope of hydrogen, is easily condensed as a radioactive isotopic impurity in solid H 2 . Although tritium will probably not be used in future rockets, it provides a way of applying a large, homogenious dose to solid hydrogen. In all of the data presented here, the atoms are produced by the decay of tritium and thus knowing how many atoms are produced from the tritium decay in the solid phase is important. 6 refs., 6 figs

Topotactic Solid-State Metal Hydride Reductions of Sr2MnO4.

Science.gov (United States)

Hernden, Bradley C; Lussier, Joey A; Bieringer, Mario

2015-05-04

We report novel details regarding the reactivity and mechanism of the solid-state topotactic reduction of Sr2MnO4 using a series of solid-state metal hydrides. Comprehensive details describing the active reducing species are reported and comments on the reductive mechanism are provided, where it is shown that more than one electron is being donated by H(-). Commonly used solid-state hydrides LiH, NaH, and CaH2, were characterized in terms of reducing power. In addition the unexplored solid-state hydrides MgH2, SrH2, and BaH2 are evaluated as potential solid-state reductants and characterized in terms of their reductive reactivities. These 6 group I and II metal hydrides show the following trend in terms of reactivity: MgH2 < SrH2 < LiH ≈ CaH2 ≈ BaH2 < NaH. The order of the reductants are discussed in terms of metal electronegativity and bond strengths. NaH and the novel use of SrH2 allowed for targeted synthesis of reduced Sr2MnO(4-x) (0 ≤ x ≤ 0.37) phases. The enhanced control during synthesis demonstrated by this soft chemistry approach has allowed for a more comprehensive and systematic evaluation of Sr2MnO(4-x) phases than previously reported phases prepared by high temperature methods. Sr2MnO3.63(1) has for the first time been shown to be monoclinic by powder X-ray diffraction and the oxidative monoclinic to tetragonal transition occurs at 450 °C.

Density measurements of small amounts of high-density solids by a floatation method

International Nuclear Information System (INIS)

Akabori, Mitsuo; Shiba, Koreyuki

1984-09-01

A floatation method for determining the density of small amounts of high-density solids is described. The use of a float combined with an appropriate floatation liquid allows us to measure the density of high-density substances in small amounts. Using the sample of 0.1 g in weight, the floatation liquid of 3.0 g cm -3 in density and the float of 1.5 g cm -3 in apparent density, the sample densities of 5, 10 and 20 g cm -3 are determined to an accuracy better than +-0.002, +-0.01 and +-0.05 g cm -3 , respectively that correspond to about +-1 x 10 -5 cm 3 in volume. By means of appropriate degassing treatments, the densities of (Th,U)O 2 pellets of --0.1 g in weight and --9.55 g cm -3 in density were determined with an accuracy better than +-0.05 %. (author)

Improvement of the dehydrogenating kinetics of the Mg(NH{sub 2}){sub 2}/LiH materials by inducing LiBH{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Wang, Jingchuan, E-mail: wangjingchuan@caep.cn; Song, Jiangfeng; Chen, Changan; Luo, Deli

2016-12-15

Highlights: • This work indicates that inducing 10 wt.% LiBH{sub 4} into the Mg(NH{sub 2}){sub 2}/LiH mixture significantly improves the dehydrogenating kinetics. It has a near 40 times as large as the effect of the Ti{sub 3}Cr{sub 3}V{sub 4} nanoparticles catalyst under the 200 °C and 0.1 MPa dehydrogenating environment. • Based on diffusion model, the dehydrogenating kinetic curve was fitted for illuminating the mechanism of dehydrogenation improvement. • The mechanism is proposed that the eutectic reaction takes a big role in the catalysis process as the arising of nanorods inside of the matrix after several re-/dehydrogenation cycles. - Abstract: The lightweight high-capacity Li-Mg-N-H system is a promising candidate for the hydrogen energy storage materials. Nevertheless, the slow dehydrogenating process limits its application. This work is focusing on the effect of LiBH{sub 4} on the dehydrogenating kinetics of the Mg(NH{sub 2}){sub 2}/LiH mixture. It indicates that inducing 10 wt.% LiBH{sub 4} into the Mg(NH{sub 2}){sub 2}/LiH mixture significantly improves the dehydrogenating kinetics. As a result, it has a near 40 times as large as the effect of the Ti alloy nanoparticles catalyst, under the 200 °C and 0.1 MPa dehydrogenating environment. Based on our previous dehydrogenating kinetics model, the mechanism of this improving effect of LiBH{sub 4} is discussed as well, which shows that the eutectic reaction takes a big role in the catalysis process as the arising of nanorods inside of the matrix after several re-/dehydrogenation cycles.

Solid neutron matter the energy density in the relativistic harmonic approximation

International Nuclear Information System (INIS)

Cattani, M.; Fernandes, N.C.

A relativistic expression for the energy density as a function of particle density for solid neutron matter is obtained using Dirac's equation with a truncated harmonic potential. Ultrabaric and superluminous effects are not found in our approach [pt

Solidity of viscous liquids. IV. Density fluctuations

DEFF Research Database (Denmark)

Dyre, J. C.

2006-01-01

This paper is the fourth in a series exploring the physical consequences of the solidity of highly viscous liquids. It is argued that the two basic characteristics of a flow event (a jump between two energy minima in configuration space) are the local density change and the sum of all particle...... displacements. Based on this it is proposed that density fluctuations are described by a time-dependent Ginzburg-Landau equation with rates in k space of the form C+Dk^2 with D>>C a^2 where a is the average intermolecular distance. The inequality expresses a long-wavelength dominance of the dynamics which...... with Debye behavior at low frequencies and an omega^{−1/2} decay of the loss at high frequencies. Finally, a general formalism for the description of viscous liquid dynamics, which supplements the density dynamics by including stress fields, a potential energy field, and molecular orientational fields...

Role of baseline nodule density and changes in density and nodule features in the discrimination between benign and malignant solid indeterminate pulmonary nodules

NARCIS (Netherlands)

Xu, D.M.; van Klaveren, R.J.; de Bock, G.H.; Leusveld, A.L.M.; Dorrius, M.D.; Zhao, Y.; Wang, Y.; de Koning, H.J.; Scholten, E.T.; Verschakelen, J.; Prokop, M.; Oudkerk, M.

Purpose: To retrospectively evaluate whether baseline nodule density or changes in density or nodule features could be used to discriminate between benign and malignant solid indeterminate nodules. Materials and methods: Solid indeterminate nodules between 50 and 500 mm(3) (4.6-9.8 mm) were assessed

Examination of the limits of accuracy of the extended Koopmans' theorem ionization potentials into excited states of ions of LiH, He2, and Li2

International Nuclear Information System (INIS)

Morrison, R.C.; Dixon, C.M.; Mizell, J.R. Jr.

1994-01-01

A comparison is made between the ionization potentials (IPS) calculated by the extended Koopmans' theorem (EKT) and by taking energy differences (ΔCI) from configuration interaction calculations in the same basis. Several ionization potentials were calculated for LiH, He 2 , and Li 2 . The best ΔIP, the difference between the EKT IP and the corresponding ΔCI value, was 0.05 meV for the 2σ orbital for LiH and 83.5 meV for the 3σ orbital. The ΔIPs for He 2 were 0.7 meV for the 1σ u orbital, 6 eV for the 2σ u orbital, 5 meV for the 2σ g orbital, and 3 eV for the 3σ g orbital. The ΔIPs for Li 2 are 0.1 meV for 2σ g , 53 meV for 3σ g , 0.6 meV for 2σ u , and 1.73 eV for 3σ u

Low density lesion in solid mass on CT: Pathologic change and housfield number

International Nuclear Information System (INIS)

Han, Tae Il; Lim, Joo Won; Ryu, Kyung Nam; Ko, Young Tae; Song, Mi Jin; Lee, Dong Ho; Lee, Ju Hie

1994-01-01

We retrospectively reviewed the pathologic changes and housfield unit of the low density lesion in solid mass on CT. Pathologically proved solid mass was evaluated in regard to the shape and margin of the low density in the mass on the CT scans of 23 patient. The CT number of the low density lesion was correlated with the pathologic changes. Pathologic changes of the low density lesions were; necrosis (n=17), hemorrhage (n=13), cyst (n=4), myxoid degeneration (n=2), hyaline degeneration (n=1), fibrosis (n=1), and mixed cellularity (n=1). In 14 cases, more than 2 pathologic changes were seen. In 11 cases, necrosis was associated with hemorrhage. The CT number ranged from 11.5 to 44.9 Housfield unit(HU) (mean, 25.2 HU). The average CT number was 26.9 HU in hemorrhage and necrosis, 17.2 HU in cystic change, 20.9 HU in myxoid degeneration, 35.7 HU in hyaline de generation, 22.3 HU in fibrosis, and 21.4 HU in mixed cellularity. The hemorrhage and necrosis in 17 cases showed irregular margin, amorphous shape, and showed centrifugal distribution. The cystic change in 4 cases showed well defined margin, round shape, and peripheral location in solid mass. The low density lesions in solid mass on CT represented variable pathologic changes; necrosis, hemorrhage, cyst, myxoid degeneration, hyaline degeneration, fibrosis, and mixed cellularity. Pathologic changes would not be differentiated on the basis of CT number

Solid ionic: these unusual materials applications in high-energy-density

International Nuclear Information System (INIS)

Shriver, D.F.; Farrington, G.C.

1985-01-01

The idea that ions can diffuse as rapidly in a solid as in an aqueous salt solution may seem strange to many chemists. But a variety of solids with high ionic conductivities are known. Compounds have been discovered that conduct anions (including F - and O 2- ) and cations (including monovalent, divalent, and trivalent cations). These substances range from hard, refractory materials, such as sodium β-alumina, through softer compounds, such as silver iodide (AgI) to the very soft polymer electrolytes. They include compounds that are stoichiometric (AgI), nonstoichiometric (sodium β-alumina), or doped (calcia-stabilized zirconia). A variety of names have been applied to these materials: among them, solid electrolytes, superionic conductors, and fast-ion conductors. Fast-ion transport in solids is a lively area of study in solid-state chemistry and physics. High-conductivity solid electrolytes have revolutionized conventional concepts of ionic compounds, and their potential uses range from high-energy-density battery and fuel-cell electrolytes to chemical sensors and from lasers to phosphors. Devices using solid electrolytes are already available commercially-oxygen detectors for automotive pollution-control systems employ solid O 2- electrolytes, and solid-state batteries using solid electrolytes are employed in heart pacemakers

Method and apparatus for the separation of solid particles having different densities

NARCIS (Netherlands)

Rem, P.C.; Berkhout, S.P.M.

2011-01-01

A method and apparatus for separating solid particles of different densities, using a magnetic process fluid. The solid particles are thoroughly mixed in a small partial flow of the process fluid. The small turbulent partial flow is added to a large laminar partial flow of the process fluid, after

Influence of effective stress and dry density on the permeability of municipal solid waste.

Science.gov (United States)

Zhang, Zhenying; Wang, Yingfeng; Xu, Hui; Fang, Yuehua; Wu, Dazhi

2018-05-01

A landfill is one of the main sites for disposal of municipal solid waste and the current landfill disposal system faces several problems. For instance, excessive leachate water is an important factor leading to landfill instability. Understanding the permeability characteristics of municipal solid waste is a relevant topic in the field of environmental geotechnical engineering. In this paper, the current research progress on permeability characteristics of municipal solid waste is discussed. A review of recent studies indicates that the research in this field is divided into two categories based on the experimental method employed: field tests and laboratory tests. This paper summarizes test methods, landfill locations, waste ages, dry densities and permeability coefficients across different studies that focus on permeability characteristics. Additionally, an experimental study on compressibility and permeability characteristics of fresh municipal solid waste under different effective stresses and compression times was carried out. Moreover, the relationships between the permeability coefficient and effective stress as well as dry density were obtained and a permeability prediction model was established. Finally, the experimental results from the existing literature and this paper were compared and the effects of effective stress and dry density on the permeability characteristics of municipal solid waste were summarized. This study provides the basis for analysis of leachate production in a landfill.

Improving solid-state hydriding and dehydriding properties of the LiBH{sub 4} plus MgH{sub 2} system with the addition of Mn and V dopants

Energy Technology Data Exchange (ETDEWEB)

Crosby, Kyle; Wan, Xuefei; Shaw, Leon L. [Department of Chemical, Materials and Biomolecular Engineering, University of Connecticut, 97 North Eagleville Road, U-3136, Storrs, CT 06269 (United States)

2010-11-01

The hydriding process of the 2LiH + MgB{sub 2} mixture is controlled by outward diffusion of Mg and inward diffusion of Li and H within MgB{sub 2} crystals to form LiBH{sub 4}. This study explores the feasibility of using transition metal dopants, such as Mn and V, to enhance the diffusion rate and thus the hydriding kinetics. It is found that Mn can indeed enhance the hydriding kinetics of the 2LiH + MgB{sub 2} mixture, while V does not. The major factor in enhancing the diffusion rate and thus the hydriding kinetics is related to the dopant's ability to induce the lattice distortion of MgB{sub 2} crystals. This study demonstrates that the kinetics of the diffusion controlled solid-state hydriding process can be improved by doping if the dopant is properly selected. (author)

High-Density Near-Field Readout Using Diamond Solid Immersion Lens

Science.gov (United States)

Shinoda, Masataka; Saito, Kimihiro; Kondo, Takao; Nakaoki, Ariyoshi; Furuki, Motohiro; Takeda, Minoru; Yamamoto, Masanobu; Schaich, Thomas J.; van Oerle, Bart M.; Godfried, Herman P.; Kriele, Paul A. C.; Houwman, Evert P.; Nelissen, Wim H. M.; Pels, Gert J.; Spaaij, Paul G. M.

2006-02-01

We investigated high-density near-field readout using a diamond solid immersion lens (SIL). A synthetic single-crystal chemical vapor deposition diamond provides a high refractive index and a high transmission for a wide wavelength range. Since the refractive index at a wavelength of 405 nm is 2.458, we could design a solid immersion lens with an effective numerical aperture of 2.34. Using the diamond SIL, we observed the eye pattern of a 150-GB-capacity (104.3 Gbit/in.2) disk with a track pitch of 130 nm and a bit length of 47.6 nm.

Estimated refractive index and solid density of DT, with application to hollow-microsphere laser targets

International Nuclear Information System (INIS)

Briggs, C.K.; Tsugawa, R.T.; Hendricks, C.D.; Souers, P.C.

1975-01-01

The literature values for the 0.55-μm refractive index N of liquid and gaseous H 2 and D 2 are combined to yield the equation (N - 1) = [(3.15 +- 0.12) x 10 -6 ]rho, where rho is the density in moles per cubic meter. This equation can be extrapolated to 300 0 K for use on DT in solid, liquid, and gas phases. The equation is based on a review of solid-hydrogen densities measured in bulk and also by diffraction methods. By extrapolation, the estimated densities and 0.55-μm refractive indices for DT are given. Radiation-induced point defects could possibly cause optical absorption and a resulting increased refractive index in solid DT and T 2 . The effect of the DT refractive index in measuring glass and cryogenic DT laser targets is also described

Influence of tracks densities in solid state nuclear track detectors

International Nuclear Information System (INIS)

Guedes O, S.; Hadler N.; Lunes, P.; Saenz T, C.

1996-01-01

When Solid State Nuclear Track Detectors (SSNTD) is employed to measure nuclear tracks produced mainly by fission fragments and alpha particles, it is considered that the tracks observation work is performed under an efficiency, ε 0 , which is independent of the track density (number of tracks/area unit). There are not published results or experimental data supporting such an assumption. In this work the dependence of ε 0 with track density is studied basing on experimental data. To perform this, pieces of CR-39 cut from a sole 'mother sheet' were coupled to thin uranium films for different exposition times and the resulting ratios between track density and exposition time were compared. Our results indicate that ε 0 is constant for track densities between 10 3 and 10 5 cm -2 . At our etching conditions track overlapping makes impossible the counting for densities around 1.7 x 10 5 cm -2 . For track densities less than 10 3 cm -2 , ε 0 , was not observed to be constant. (authors). 4 refs., 2 figs

Theoretical study of [Li(H2O)n]+ and [K(H2O)n]+ (n = 1-4) complexes

International Nuclear Information System (INIS)

Wojcik, M.J.; Mains, G.J.; Devlin, J.P.

1995-01-01

The geometries, successive binding energies, vibrational frequencies, and infrared intensities are calculated for the [Li(H 2 O) n ] + and [K(H 2 O) n ] + (n = 1-4) complexes. The basis sets used are 6-31G * and LANL1DZ (Los Alamos ECP+DZ) at the SCF and MP2 levels. There is an agreement for calculated structures and frequencies between the MP2/6-31G * and MP2/LANL1DZ basis sets, which indicates that the latter can be used for calculations of water complexes with heavier ions. Our results are in a reasonable agreement with available experimental data and facilitate experimental study of these complexes. 19 refs., 4 figs., 6 tabs

Calculated rotational and vibrational g factors of LiH X ¹S⁺ and evaluation of parameters in radial functions from rotational and vibration-rotational spectra

DEFF Research Database (Denmark)

Sauer, Stephan P. A.; Paidarová, Ivana; Oddershede, Jens

2011-01-01

The vibrational g factor, that is, the nonadiabatic correction to the vibrational reduced mass, of LiH has been calculated for internuclear distances over a wide range. Based on multiconfigurational wave functions with a large complete active space and an extended set of gaussian type basis...

Achieving High-Energy-High-Power Density in a Flexible Quasi-Solid-State Sodium Ion Capacitor.

Science.gov (United States)

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

2016-09-14

Simultaneous integration of high-energy output with high-power delivery is a major challenge for electrochemical energy storage systems, limiting dual fine attributes on a device. We introduce a quasi-solid-state sodium ion capacitor (NIC) based on a battery type urchin-like Na2Ti3O7 anode and a capacitor type peanut shell derived carbon cathode, using a sodium ion conducting gel polymer as electrolyte, achieving high-energy-high-power characteristics in solid state. Energy densities can reach 111.2 Wh kg(-1) at power density of 800 W kg(-1), and 33.2 Wh kg(-1) at power density of 11200 W kg(-1), which are among the best reported state-of-the-art NICs. The designed device also exhibits long-term cycling stability over 3000 cycles with capacity retention ∼86%. Furthermore, we demonstrate the assembly of a highly flexible quasi-solid-state NIC and it shows no obvious capacity loss under different bending conditions.

Pressure and surface tension of solid-liquid interface using Tara zona density functional theory

International Nuclear Information System (INIS)

Moradi, M.; Kavosh Tehrani, M.

2001-01-01

The weighted density functional theory proposed by Tara zona is applied to study the solid-liquid interface. In the last two decades the weighted density functional became a useful tool to consider the properties of inhomogeneous liquids. In this theory, the role of the size of molecules or the particles of which the matter is composed, was found to be important. In this research we study a hard sphere fluid beside a hard wall. For this study the liquid is an inhomogeneous system. We use the definition of the direct correlation function as a second derivative of free energy with respect to the density. We use this definition and the definition of the weighting function, then we minimize the grand potential with respect to the density to get the Euler Lagrange equation and we obtain an integral equation to find the inhomogeneous density profile. The obtained density profile as a function of the distance from the wall, for different bulk density is pitted in three dimensions. We also calculate the pressure and compare it with the Carnahan-Starling results, and finally we obtained the surface tension at liquid-solid interface and compared it with the results of Monte Carlo simulation

High Energy Density Solid State Li-ion Battery with Enhanced Safety, Phase I

Data.gov (United States)

National Aeronautics and Space Administration — We propose to develop an all solid state Li-ion battery which is capable of delivering high energy density, combined with high safety over a wide operating...

High-density equation of state for helium and its application to bubbles in solids

International Nuclear Information System (INIS)

Wolfer, W.G.

1980-06-01

Helium, produced by transmutations or injected, causes bubble formation in solids at elevated temperatures. For small bubbles, the gas pressure required to balance the surface tension reaches values which far exceed those obtainable in experiments to measure the equation of state for helium gas. Therefore, empirical gas laws cannot be considered applicable to the fluid-like densities existing in small bubbles. In order to remedy this situation, an equation of state for helium was developed from the theory of the liquid state. At very low densities, this theoretically derived equation of state agrees with experimental results. For high densities, however, gas pressures are predicted which are significantly higher than those derived from the ideal gas law, but also significantly lower than pressures obtained with the van der Waals law. When applied to equilibrium bubbles in solids, it is found that the high-density equation of state leads to less bubble swelling than the van der Waals law, but more than the ideal gas law. Furthermore, the number of helium atoms in equilibrium bubbles is nearly independent of temperature

A new approach to determine the density of liquids and solids without measuring mass and volume: introducing the solidensimeter

Science.gov (United States)

Kiriktaş, Halit; Şahin, Mehmet; Eslek, Sinan; Kiriktaş, İrem

2018-05-01

This study aims to design a mechanism with which the density of any solid or liquid can be determined without measuring its mass and volume in order to help students comprehend the concept of density more easily. The solidensimeter comprises of two scaled and nested glass containers (graduated cylinder or beaker) and sufficient water. In this method, the density measurement was made using the Archimedes’ principle stating that an object fully submerged in a liquid displaces the same amount of liquid as its volume, while an object partially submerged or floating displaces the same amount of liquid as its mass. Using this method, the density of any solids or liquids can be determined using a simple mathematical ratio. At the end of the process a mechanism that helps students to comprehend the density topic more easily was designed. The system is easy-to-design, uses low-cost equipment and enables one to determine the density of any solid or liquid without measuring its mass and volume.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

International Nuclear Information System (INIS)

Aradi, Balint; Frauenheim, Thomas

2015-01-01

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materials science, chemistry, and biology

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

Science.gov (United States)

Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas

2015-07-14

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.

Ultra-High Density Holographic Memory Module with Solid-State Architecture

Science.gov (United States)

Markov, Vladimir B.

2000-01-01

NASA's terrestrial. space, and deep-space missions require technology that allows storing. retrieving, and processing a large volume of information. Holographic memory offers high-density data storage with parallel access and high throughput. Several methods exist for data multiplexing based on the fundamental principles of volume hologram selectivity. We recently demonstrated that a spatial (amplitude-phase) encoding of the reference wave (SERW) looks promising as a way to increase the storage density. The SERW hologram offers a method other than traditional methods of selectivity, such as spatial de-correlation between recorded and reconstruction fields, In this report we present the experimental results of the SERW-hologram memory module with solid-state architecture, which is of particular interest for space operations.

Degradation of Solid Oxide Electrolysis Cells Operated at High Current Densities

DEFF Research Database (Denmark)

Tao, Youkun; Ebbesen, Sune Dalgaard; Mogensen, Mogens Bjerg

2014-01-01

In this work the durability of solid oxide cells for co-electrolysis of steam and carbon dioxide (45 % H2O + 45 % CO2 + 10 % H2) at high current densities was investigated. The tested cells are Ni-YSZ electrode supported, with a YSZ electrolyte and either a LSM-YSZ or LSCF-CGO oxygen electrode....... A current density of -1.5 and -2.0 A/cm2 was applied to the cell and the gas conversion was 45 % and 60 %, respectively. The cells were operated for a period of up to 700 hours. The electrochemical analysis revealed significant performance degradation for the ohmic process, oxygen ion interfacial transfer...

A Quasi-Solid-State Sodium-Ion Capacitor with High Energy Density.

Science.gov (United States)

Wang, Faxing; Wang, Xiaowei; Chang, Zheng; Wu, Xiongwei; Liu, Xiang; Fu, Lijun; Zhu, Yusong; Wu, Yuping; Huang, Wei

2015-11-18

A quasi-solid-state sodium-ion capacitor is demonstrated with nanoporous disordered carbon and macroporous graphene as the negative and positive electrodes, respectively, using a sodium-ion-conducting gel polymer electrolyte. It can operate at a cell voltage as high as 4.2 V with an energy density of record high 168 W h kg(-1). © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A density distribution algorithm for bone incorporating local orthotropy, modal analysis and theories of cellular solids.

Science.gov (United States)

Impelluso, Thomas J

2003-06-01

An algorithm for bone remodeling is presented which allows for both a redistribution of density and a continuous change of principal material directions for the orthotropic material properties of bone. It employs a modal analysis to add density for growth and a local effective strain based analysis to redistribute density. General re-distribution functions are presented. The model utilizes theories of cellular solids to relate density and strength. The code predicts the same general density distributions and local orthotropy as observed in reality.

Method of altering the effective bulk density of solid material and the resulting product: hollow polymeric particles

International Nuclear Information System (INIS)

Kool, L.B.; Nolen, R.L.; Solomon, D.E.

1981-01-01

Hollow spherical particles are made by spraying a mixture of powdered solid material with a solution of a film-forming polymer in a solvent therefor into a heated chamber where the solvent evaporates. The powder is thereby captured in the wall of the hollow polymer particles formed. Such particles are used to form a suspension in a fluid material. The hollow particles are of such size and wall thickness, in relation to the bulk density of the powdered solid material, that the bulk density of each hollow spherical particle is commensurate with the density of the fluid material. The particles thereby remain in suspension over a substantial period of time with little or no agitation of the fluid. (author)

Modelling of interactions between variable mass and density solid particles and swirling gas stream

International Nuclear Information System (INIS)

Wardach-Święcicka, I; Kardaś, D; Pozorski, J

2011-01-01

The aim of this work is to investigate the solid particles - gas interactions. For this purpose, numerical modelling was carried out by means of a commercial code for simulations of two-phase dispersed flows with the in-house models accounting for mass and density change of solid phase. In the studied case the particles are treated as spherical moving grains carried by a swirling stream of hot gases. Due to the heat and mass transfer between gas and solid phase, the particles are losing their mass and they are changing their volume. Numerical simulations were performed for turbulent regime, using two methods for turbulence modelling: RANS and LES.

Synthesisofc-lifepo4 composite by solid state reaction method

Science.gov (United States)

Rahayu, I.; Hidayat, S.; Noviyanti, A. R.; Rakhmawaty, D.; Ernawati, E.

2017-02-01

In this research, the enhancement of LiFePO4 conductivity was conducted by doping method with carbon materials. Carbon-based materials were obtained from the mixture of sucrose, and the precursor of LiH2PO4 and α-Fe2O3 was synthesized by solid state reaction. Sintering temperature was varied at 700°C, 800°C, 900°C and 1,000°C. The result showed that C-LiFePO4 could be synthesized by using solid state reaction method. Based on the XRD and FTIR spectrums, C-LiFePO4 can be identified as the type of crystal, characterized by the appearance of sharp signal on (011), (211) and typical peak of LiFePO4 materials. The result of conductivity measurement from C-LiFePO4 at sintering temperature of 900°C and 1,000°C was 2×10-4 S/cm and 4×10-4S/cm, respectively. The conductivity value at sintering temperature of 700°C and 800°C was very small (<10-6 S/cm), which cannot be measured by the existing equipment.

Critic: a new program for the topological analysis of solid-state electron densities

Science.gov (United States)

Otero-de-la-Roza, A.; Blanco, M. A.; Pendás, A. Martín; Luaña, Víctor

2009-01-01

In this paper we introduce CRITIC, a new program for the topological analysis of the electron densities of crystalline solids. Two different versions of the code are provided, one adapted to the LAPW (Linear Augmented Plane Wave) density calculated by the WIEN2K package and the other to the ab initio Perturbed Ion ( aiPI) density calculated with the PI7 code. Using the converged ground state densities, CRITIC can locate their critical points, determine atomic basins and integrate properties within them, and generate several graphical representations which include topological atomic basins and primary bundles, contour maps of ρ and ∇ρ, vector maps of ∇ρ, chemical graphs, etc. Program summaryProgram title: CRITIC Catalogue identifier: AECB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL, version 3 No. of lines in distributed program, including test data, etc.: 1 206 843 No. of bytes in distributed program, including test data, etc.: 12 648 065 Distribution format: tar.gz Programming language: FORTRAN 77 and 90 Computer: Any computer capable of compiling Fortran Operating system: Unix, GNU/Linux Classification: 7.3 Nature of problem: Topological analysis of the electron density in periodic solids. Solution method: The automatic localization of the electron density critical points is based on a recursive partitioning of the Wigner-Seitz cell into tetrahedra followed by a Newton search from significant points on each tetrahedra. Plotting of and integration on the atomic basins is currently based on a new implementation of Keith's promega algorithm. Running time: Variable, depending on the task. From seconds to a few minutes for the localization of critical points. Hours to days for the determination of the atomic basins shape and properties. Times correspond to a typical 2007 PC.

The influence of solid particles density on parameters of multijet insert

Directory of Open Access Journals (Sweden)

Z. Niedźwiedzki

2008-10-01

Full Text Available Some dependences between solid particles density, chosen geometry and exploitation parameters of multijet inserts and developmentof laminar motion in continuous multijet sedimentation process, are presented in this paper. Results are obtained from the analysis of the multijet sedimentation model considering development of laminar motion of the suspension in the multijet insert conduit of the settling tank. The range of the researches covered, in particular, quantities necessary for designing inserts of multijet settling tanks finding application in purifying suspended solids in casting processes. Discussed problem has practical and cognitive meanings and is a base for more efficient designing multijet settling tanks inserts applied in iron and steel industry. Application of most efficient construction and exploitation parameters allows designing devices of lower dimensions what is especially advantageous in casting works.

Weighted-density functional approach for the solid-liquid interfaces in electrolytes

International Nuclear Information System (INIS)

Cherepanova, T.A.; Stekolnikov, A.V.

1991-09-01

A weighted-density functional method is proposed to describe the atomic structure of the crystal-melt interface in electrolytes based on a charged-hard-sphere model of salt. The contribution of long-range Coulomb interaction is taken into account in the field formulation: the electrostatic field potential is determined from the Poisson equation. The ion density profiles and crystalline order parameter at the crystal-melt interface in the 1:1 symmetric electrolytes are calculated. The structurization of liquid near the solid surface is described. The results are compared to those for the neutral hard sphere system. The impurity distributions of extremely small concentrations are calculated both for the neutral and charged hard sphere systems. (author). 24 refs, 6 figs, 1 tab

Joint Mapping of Mobility and Trap Density in Colloidal Quantum Dot Solids

KAUST Repository

Stadler, Philipp

2013-07-23

Field-effect transistors have been widely used to study electronic transport and doping in colloidal quantum dot solids to great effect. However, the full power of these devices to elucidate the electronic structure of materials has yet to be harnessed. Here, we deploy nanodielectric field-effect transistors to map the energy landscape within the band gap of a colloidal quantum dot solid. We exploit the self-limiting nature of the potentiostatic anodization growth mode to produce the thinnest usable gate dielectric, subject to our voltage breakdown requirements defined by the Fermi sweep range of interest. Lead sulfide colloidal quantum dots are applied as the active region and are treated with varying solvents and ligands. In an analysis complementary to the mobility trends commonly extracted from field-effect transistor studies, we focus instead on the subthreshold regime and map out the density of trap states in these nanocrystal films. The findings point to the importance of comprehensively mapping the electronic band- and gap-structure within real quantum solids, and they suggest a new focus in investigating quantum dot solids with an aim toward improving optoelectronic device performance. © 2013 American Chemical Society.

Towards High Power Density Metal Supported Solid Oxide Fuel Cell for Mobile Applications

DEFF Research Database (Denmark)

Nielsen, Jimmi; Persson, Åsa H.; Muhl, Thuy Thanh

2018-01-01

For use of metal supported solid oxide fuel cell (MS-SOFC) in mobile applications it is important to reduce the thermal mass to enable fast startup, increase stack power density in terms of weight and volume and reduce costs. In the present study, we report on the effect of reducing the Technical...

Molecularly Engineered Azobenzene Derivatives for High Energy Density Solid-State Solar Thermal Fuels.

Science.gov (United States)

Cho, Eugene N; Zhitomirsky, David; Han, Grace G D; Liu, Yun; Grossman, Jeffrey C

2017-03-15

Solar thermal fuels (STFs) harvest and store solar energy in a closed cycle system through conformational change of molecules and can release the energy in the form of heat on demand. With the aim of developing tunable and optimized STFs for solid-state applications, we designed three azobenzene derivatives functionalized with bulky aromatic groups (phenyl, biphenyl, and tert-butyl phenyl groups). In contrast to pristine azobenzene, which crystallizes and makes nonuniform films, the bulky azobenzene derivatives formed uniform amorphous films that can be charged and discharged with light and heat for many cycles. Thermal stability of the films, a critical metric for thermally triggerable STFs, was greatly increased by the bulky functionalization (up to 180 °C), and we were able to achieve record high energy density of 135 J/g for solid-state STFs, over a 30% improvement compared to previous solid-state reports. Furthermore, the chargeability in the solid state was improved, up to 80% charged from 40% charged in previous solid-state reports. Our results point toward molecular engineering as an effective method to increase energy storage in STFs, improve chargeability, and improve the thermal stability of the thin film.

Biredox ionic liquids with solid-like redox density in the liquid state for high-energy supercapacitors.

Science.gov (United States)

Mourad, Eléonore; Coustan, Laura; Lannelongue, Pierre; Zigah, Dodzi; Mehdi, Ahmad; Vioux, André; Freunberger, Stefan A; Favier, Frédéric; Fontaine, Olivier

2017-04-01

Kinetics of electrochemical reactions are several orders of magnitude slower in solids than in liquids as a result of the much lower ion diffusivity. Yet, the solid state maximizes the density of redox species, which is at least two orders of magnitude lower in liquids because of solubility limitations. With regard to electrochemical energy storage devices, this leads to high-energy batteries with limited power and high-power supercapacitors with a well-known energy deficiency. For such devices the ideal system should endow the liquid state with a density of redox species close to the solid state. Here we report an approach based on biredox ionic liquids to achieve bulk-like redox density at liquid-like fast kinetics. The cation and anion of these biredox ionic liquids bear moieties that undergo very fast reversible redox reactions. As a first demonstration of their potential for high-capacity/high-rate charge storage, we used them in redox supercapacitors. These ionic liquids are able to decouple charge storage from an ion-accessible electrode surface, by storing significant charge in the pores of the electrodes, to minimize self-discharge and leakage current as a result of retaining the redox species in the pores, and to raise working voltage due to their wide electrochemical window.

Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids.

Science.gov (United States)

Del Rio, Beatriz G; Dieterich, Johannes M; Carter, Emily A

2017-08-08

The accuracy of local pseudopotentials (LPSs) is one of two major determinants of the fidelity of orbital-free density functional theory (OFDFT) simulations. We present a global optimization strategy for LPSs that enables OFDFT to reproduce solid and liquid properties obtained from Kohn-Sham DFT. Our optimization strategy can fit arbitrary properties from both solid and liquid phases, so the resulting globally optimized local pseudopotentials (goLPSs) can be used in solid and/or liquid-phase simulations depending on the fitting process. We show three test cases proving that we can (1) improve solid properties compared to our previous bulk-derived local pseudopotential generation scheme; (2) refine predicted liquid and solid properties by adding force matching data; and (3) generate a from-scratch, accurate goLPS from the local channel of a non-local pseudopotential. The proposed scheme therefore serves as a full and improved LPS construction protocol.

Solid density, low temperature plasma formation in a capillary discharge

International Nuclear Information System (INIS)

Kania, D.R.; Jones, L.A.; Maestas, M.D.; Shepherd, R.L.

1987-01-01

This work discusses the ability of the authors to produce solid density, low temperature plasmas in polyurethane capillary discharges. The initial capillary diameter is 20 μm. The plasma is produced by discharging a one Ohm parallel plate waterline and Marx generator system through the capillary. A peak current of 340 kA in 300 ns heats the inner wall of the capillary, and the plasma expands into the surrounding material. The authors studied the evolution of the discharge using current and voltage probes, axial and radial streak photography, axial x-ray diode array and schlieren photography, and have estimated the peak temperature of the discharge to be approximately 10 eV and the density to be near 10/sup 23/cm/sup -3/. This indicates that the plasma may approach the strongly coupled regime. They discuss their interpretation of the data and compare their results with theoretical models of the plasma dynamics

High-Density Near-Field Readout Using Solid Immersion Lens Made of KTaO3 Monocrystal

Science.gov (United States)

Shinoda, Masataka; Saito, Kimihiro; Kondo, Takao; Furuki, Motohiro; Takeda, Minoru; Nakaoki, Ariyoshi; Sasaura, Masahiro; Fujiura, Kazuo

2006-02-01

We developed solid immersion lenses made of a KTaO3 monocrystal. The refractive index of KTaO3 is 2.382 at a wavelength of 405 nm. Using KTaO3 as the raw material of a solid immersion lens, we could design an effective numerical aperture of 2.20. We observed an eye pattern of a 150 GB capacity with a 130 nm track pitch and a 47.6 nm bit length. The areal density is 104.3 Gbit/in.2.

Measurements of continuum lowering in solid-density plasmas created from elements and compounds

Czech Academy of Sciences Publication Activity Database

Ciricosta, O.; Vinko, S.M.; Barbrel, B.; Rackstraw, D.S.; Preston, T.R.; Burian, Tomáš; Chalupský, Jaromír; Cho, B.I.; Chung, H.-K.; Dakovski, G.L.; Engelhorn, K.; Hájková, Věra; Heimann, P.; Holmes, M.; Juha, Libor; Krzywinski, J.; Lee, R. W.; Toleikis, S.; Turner, J.J.; Zastrau, U.; Wark, J.

2016-01-01

Roč. 7, May (2016), 1-7, č. článku 11713. ISSN 2041-1723 R&D Projects: GA ČR GAP205/11/0571 Institutional support: RVO:68378271 Keywords : solid-density plasmas * X-ray * Linac Coherent Light Source * ionization potential depression (IPD) * equation of state (EOS) Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 12.124, year: 2016

Effect of argon implantation on solid-state dewetting: control of size and surface density of silicon nanocrystals.

Science.gov (United States)

Almadori, Y; Borowik, Ł; Chevalier, N; Barbé, J-C

2017-01-27

Thermally induced solid-state dewetting of ultra-thin films on insulators is a process of prime interest, since it is capable of easily forming nanocrystals. If no particular treatment is performed to the film prior to the solid-state dewetting, it is already known that the size, the shape and the density of nanocrystals is governed by the initial film thickness. In this paper, we report a novel approach to control the size and the surface density of silicon nanocrystals based on an argon-implantation preliminary surface treatment. Using 7.5 nm thin layers of silicon, we show that increasing the implantation dose tends to form smaller silicon nanocrystals with diameter and height lower than 50 nm and 30 nm, respectively. Concomitantly, the surface density is increased by a factor greater than 20, going from 5 μm -2 to values over 100 μm -2 .

On the radiometric measurement of the density distribution occuring at the horizontal hydraulic transport of solid matter

International Nuclear Information System (INIS)

Goedde, E.; Weber, M.

1977-01-01

In order to estimate the phenomena of the flow in horizontal hydraulic transport of solid matter, measuring the density structure along the vertical pipe diameter is of vital interest for basic investigations. The measurement technology in mixed flows of solid matter and water is very difficult and therefore only few publications on characteristic flow profiles in horizontal pipes are known. In a research programme advanced by the Deutsche Forschungsgemeinschaft investigations were made on the possibility to measure the density profile by means of plain measuring equipment based upon radiometrics. In this paper a combination of a nuclear radiometric polar and parallel scanning method is shown to be suitable for this kind of measurements. (orig.) [de

Scattering of a proton with the Li{sub 4} cluster: Non-adiabatic molecular dynamics description based on time-dependent density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Castro, A., E-mail: acastro@bifi.es [Institute for Biocomputation and Physics of Complex Systems (BIFI) and Zaragoza Scientific Center for Advanced Modelling (ZCAM), University of Zaragoza, 50018 Zaragoza (Spain); Isla, M. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47005 Valladolid (Spain); Martinez, Jose I. [Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, ES-28049 Madrid (Spain); Alonso, J.A. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47005 Valladolid (Spain)

2012-05-03

Graphical abstract: Two trajectories for the collision of a proton with the Lithium tetramer. On the left, the proton is scattered away, and a Li{sub 2} molecule plus two isolated Lithium atoms result. On the right, the proton is captured and a LiH molecule is created. Highlights: Black-Right-Pointing-Pointer Scattering of a proton with Lithium clusters described from first principles. Black-Right-Pointing-Pointer Description based on non-adiabatic molecular dynamics. Black-Right-Pointing-Pointer The electronic structure is described with time-dependent density-functional theory. Black-Right-Pointing-Pointer The method allows to discern reaction channels depending on initial parameters. - Abstract: We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behavior of a proton with the Li{sub 4} cluster. This technique assumes a classical approximation for the nuclei, effectively coupled to the quantum electronic system. This time-dependent theoretical framework accounts, by construction, for possible charge transfer and ionization processes, as well as electronic excitations, which may play a role in the non-adiabatic regime. We have varied the incidence angles in order to analyze the possible reaction patterns. The initial proton kinetic energy of 10 eV is sufficiently high to induce non-adiabatic effects. For all the incidence angles considered the proton is scattered away, except in one interesting case in which one of the Lithium atoms captures it, forming a LiH molecule. This theoretical formalism proves to be a powerful, effective and predictive tool for the analysis of non-adiabatic processes at the nanoscale.

High solids emulsions produced by ultrasound as a function of energy density.

Science.gov (United States)

Consoli, Larissa; de Figueiredo Furtado, Guilherme; da Cunha, Rosiane Lopes; Hubinger, Míriam Dupas

2017-09-01

The use of emulsifying methods is frequently required before spray drying food ingredients, where using high concentration of solids increases the drying process yield. In this work, we used ultrasound to obtain kinetically stable palm oil-in-water emulsions with 30g solids/100g of emulsion. Sodium caseinate, maltodextrin and dried glucose syrup were used as stabilizing agents. Sonication time of 3, 7 and 11min were evaluated at power of 72, 105 and 148W (which represents 50%, 75% and 100% of power amplitude in relation to the nominal power of the equipment). Energy density required for each assay was calculated. Emulsions were characterized for droplets mean diameter and size distribution, optical microscopy, confocal microscopy, ζ-potential, creaming index (CI) and rheological behavior. Emulsions presented bimodal size distribution, with D [3,2] ranging from 0.7 to 1.4μm and CI between 5% and 12%, being these parameters inversely proportional to sonication time and power, but with a visual kinetically stabilization after the treatment at 148W at 7min sonication. D [3,2] showed to depend of energy density as a power function. Sonication presented as an effective method to be integrated to spray drying when emulsification is needed before the drying process. Copyright © 2016 Elsevier B.V. All rights reserved.

Thermal expansion and density measurements of molten and solid materials at high temperatures by the gamma attenuation technique

International Nuclear Information System (INIS)

Drotning, W.D.

1979-05-01

An apparatus is described for the measurement of the density and thermal expansion of molten materials to 3200 0 K using the gamma attenuation technique. The precision of the experimental technique was analytically examined for both absolute and relative density determinations. Three analytical expressions used to reduce data for liquid density determinations were evaluated for their precision. Each allows use of a different set of input data parameters, which can be chosen based on experimental considerations. Using experimentally reasonable values for the precision of the parameters yields a similar resultant density precision from the three methods, on the order of 0.2%. The analytical method for measurements of the linear thermal expansion of solids by the gamma method is also described. To demonstrate the use of the technique on reasonably well-characterized systems, data are presented for (1) the density and thermal expansion of molten tin, lead, and aluminum to 1300 0 K, (2) the thermal expansion of solid aluminum to the melting point, and (3) the thermal expansion of a low melting point glass through the transition temperature and melting region. The data agree very well with published results using other methods where such published data exist

Analysis of the half-projected Hartree--Fock function: density matrix, natural orbitals, and configuration interaction equivalence

International Nuclear Information System (INIS)

Smeyers, Y.G.; Delgado-Barrio, G.

1976-01-01

The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized

Li4FeH6: Iron-containing complex hydride with high gravimetric hydrogen density

Directory of Open Access Journals (Sweden)

Hiroyuki Saitoh

2014-07-01

Full Text Available Li4FeH6, which has the highest gravimetric hydrogen density of iron-containing complex hydrides reported so far, is synthesized by hydrogenation of a powder mixture of iron and LiH above 6.1 GPa at 900 °C. In situ synchrotron radiation X-ray diffraction measurements reveal that while kinetics require high temperature and thus high pressure for the synthesis, Li4FeH6 is expected to be thermodynamically stable slightly below room temperature at ambient pressure; further synthetic studies to suppress the kinetic effects may enable us to synthesize Li4FeH6 at moderate pressures. Li4FeH6 can be recovered at ambient conditions where Li4FeH6 is metastable.

Controlled functionalization of carbonaceous fibers for asymmetric solid-state micro-supercapacitors with high volumetric energy density.

Science.gov (United States)

Yu, Dingshan; Goh, Kunli; Zhang, Qiang; Wei, Li; Wang, Hong; Jiang, Wenchao; Chen, Yuan

2014-10-22

A 1.8 V asymmetric solid-state flexible micro-supercapacitor is designed with one MnO2 -coated reduced graphene oxide/single-walled carbon nanotube (rGO/SWCNT) composite fiber as positive electrode and one nitrogen-doped rGO/SWCNT fiber as negative electrode, which demonstrates ultrahigh volumetric energy density, comparable to some thin-film lithium batteries, along with high power density, long cycle life, and good flexibility. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Biodegradation of low-density polyethylene (LDPE) by isolated fungi in solid waste medium

International Nuclear Information System (INIS)

Zahra, Sahebnazar; Abbas, Shojaosadati Seyed; Mahsa, Mohammad-Taheri; Mohsen, Nosrati

2010-01-01

In this study, biodegradation of low-density polyethylene (LDPE) by isolated landfill-source fungi was evaluated in a controlled solid waste medium. The fungi, including Aspergillus fumigatus, Aspergillus terreus and Fusarium solani, were isolated from samples taken from an aerobic aged municipal landfill in Tehran. These fungi could degrade LDPE via the formation of a biofilm in a submerged medium. In the sterilized solid waste medium, LPDE films were buried for 100 days in a 1-L flask containing 400 g sterile solid waste raw materials at 28 deg. C. Each fungus was added to a separate flask. The moisture content and pH of the media were maintained at the optimal levels for each fungus. Photo-oxidation (25 days under UV-irradiation) was used as a pretreatment of the LDPE samples. The progress of the process was monitored by measurement of total organic carbon (TOC), pH, temperature and moisture. The results obtained from monitoring the process using isolated fungi under sterile conditions indicate that these fungi are able to grow in solid waste medium. The results of FT-IR and SEM analyses show that A. terreus and A. fumigatus, despite the availability of other organic carbon of materials, could utilize LDPE as carbon source. While there has been much research in the field of LDPE biodegradation under solid conditions, this is the first report of degradation of LDPE by A. fumigatus.

Microstructure characterisation of solid oxide electrolysis cells operated at high current density

DEFF Research Database (Denmark)

Bowen, Jacob R.; Bentzen, Janet Jonna; Chen, Ming

degradation of cell components in relation to the loss of electrochemical performance specific to the mode of operation. Thus descriptive microstructure characterization methods are required in combination with electrochemical characterization methods to decipher degradation mechanisms. In the present work......High temperature solid oxide cells can be operated either as fuel cells or electrolysis cells for efficient power generation or production of hydrogen from steam or synthesis gas (H2 + CO) from steam and CO2 respectively. When operated under harsh conditions, they often exhibit microstructural...... quantified using the mean linear intercept method as a function of current density and correlated to increases in serial resistance. The above structural changes are then compared in terms of electrode degradation observed during the co-electrolysis of steam and CO2 at current densities up to -1.5 A cm-2...

Sub-micrometer-thick all-solid-state supercapacitors with high power and energy densities

Energy Technology Data Exchange (ETDEWEB)

Meng, Fanhui [Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, and School of Chemistry and Chemical Engineering, Shandong University, Jinan 250061 (China); Ding, Yi [Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, and School of Chemistry and Chemical Engineering, Shandong University, Jinan 250061 (China); Shandong Applied Research Center for Gold Technology (Au-SDARC), Yantai 264005 (China)

2011-09-15

A sub-micrometer-thick, flexible, all-solid-state supercapacitor is fabricated. Through simultaneous realization of high dispersity of pseudocapacitance materials and quick electrode response, the hybrid nanostructures show enhanced volumetric capacitance and excellent stability, as well as very high power and energy densities. This suggests their potential as next-generation, high-performance energy conversion and storage devices for wearable electronics. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Asymmetric battery having a semi-solid cathode and high energy density anode

Energy Technology Data Exchange (ETDEWEB)

Tan, Taison; Chiang, Yet-Ming; Ota, Naoki; Wilder, Throop; Duduta, Mihai

2017-11-28

Embodiments described herein relate generally to devices, systems and methods of producing high energy density batteries having a semi-solid cathode that is thicker than the anode. An electrochemical cell can include a positive electrode current collector, a negative electrode current collector and an ion-permeable membrane disposed between the positive electrode current collector and the negative electrode current collector. The ion-permeable membrane is spaced a first distance from the positive electrode current collector and at least partially defines a positive electroactive zone. The ion-permeable membrane is spaced a second distance from the negative electrode current collector and at least partially defines a negative electroactive zone. The second distance is less than the first distance. A semi-solid cathode that includes a suspension of an active material and a conductive material in a non-aqueous liquid electrolyte is disposed in the positive electroactive zone, and an anode is disposed in the negative electroactive zone.

Charge density waves in solids

CERN Document Server

Gor'kov, LP

2012-01-01

The latest addition to this series covers a field which is commonly referred to as charge density wave dynamics.The most thoroughly investigated materials are inorganic linear chain compounds with highly anisotropic electronic properties. The volume opens with an examination of their structural properties and the essential features which allow charge density waves to develop.The behaviour of the charge density waves, where interesting phenomena are observed, is treated both from a theoretical and an experimental standpoint. The role of impurities in statics and dynamics is considered and an

THE EFFECTS OF EXPERIMENTAL CONDITIONS ON THE REFRACTIVE INDEX AND DENSITY OF LOW-TEMPERATURE ICES: SOLID CARBON DIOXIDE

Energy Technology Data Exchange (ETDEWEB)

Loeffler, M. J.; Moore, M. H.; Gerakines, P. A. [Astrochemistry Laboratory, Code 691, NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States)

2016-08-20

We present the first study on the effects of the deposition technique on the measurements of the visible refractive index and the density of a low-temperature ice using solid carbon dioxide (CO{sub 2}) at 14–70 K as an example. While our measurements generally agree with previous studies that show a dependence of index and density on temperature below 50 K, we also find that the measured values depend on the method used to create each sample. Below 50 K, we find that the refractive index varied by as much as 4% and the density by as much as 16% at a single temperature depending on the deposition method. We also show that the Lorentz–Lorenz approximation is valid for solid CO{sub 2} across the full 14–70 K temperature range, regardless of the deposition method used. Since the refractive index and density are important in calculations of optical constants and infrared (IR) band strengths of materials, our results suggest that the deposition method must be considered in cases where n {sub vis} and ρ are not measured in the same experimental setup where the IR spectral measurements are made.

The Effects of Experimental Conditions on the Refractive Index and Density of Low-Temperature Ices: Solid Carbon Dioxide

Science.gov (United States)

Loeffler, M. J.; Moore, M. H.; Gerakines, P. A.

2016-01-01

We present the first study on the effects of the deposition technique on the measurements of the visible refractive index and the density of a low-temperature ice using solid carbon dioxide (CO2) at 14-70 K as an example. While our measurements generally agree with previous studies that show a dependence of index and density on temperature below 50 K, we also find that the measured values depend on the method used to create each sample. Below 50 K, we find that the refractive index varied by as much as 4% and the density by as much as 16% at a single temperature depending on the deposition method. We also show that the Lorentz-Lorenz approximation is valid for solid CO2 across the full 14-70 K temperature range, regardless of the deposition method used. Since the refractive index and density are important in calculations of optical constants and infrared (IR) band strengths of materials, our results suggest that the deposition method must be considered in cases where nvis and ? are not measured in the same experimental setup where the IR spectral measurements are made.

Optimization of anisotropic photonic density of states for Raman cooling of solids

Science.gov (United States)

Chen, Yin-Chung; Ghosh, Indronil; Schleife, André; Carney, P. Scott; Bahl, Gaurav

2018-04-01

Optical refrigeration of solids holds tremendous promise for applications in thermal management. It can be achieved through multiple mechanisms including inelastic anti-Stokes Brillouin and Raman scattering. However, engineering of these mechanisms remains relatively unexplored. The major challenge lies in the natural unfavorable imbalance in transition rates for Stokes and anti-Stokes scattering. We consider the influence of anisotropic photonic density of states on Raman scattering and derive expressions for cooling in such photonically anisotropic systems. We demonstrate optimization of the Raman cooling figure of merit considering all possible orientations for the material crystal and two example photonic crystals. We find that the anisotropic description of the photonic density of states and the optimization process is necessary to obtain the best Raman cooling efficiency for systems having lower symmetry. This general result applies to a wide array of other laser cooling methods in the presence of anisotropy.

A New Approach to Determine the Density of Liquids and Solids without Measuring Mass and Volume: Introducing the "Solidensimeter"

Science.gov (United States)

Kiriktas, Halit; Sahin, Mehmet; Eslek, Sinan; Kiriktas, Irem

2018-01-01

This study aims to design a mechanism with which the density of any solid or liquid can be determined without measuring its mass and volume in order to help students comprehend the concept of density more easily. The "solidensimeter" comprises of two scaled and nested glass containers (graduated cylinder or beaker) and sufficient water.…

Experimental measurements of deep directional columnar heating by laser-generated relativistic electrons at near-solid density

International Nuclear Information System (INIS)

Koch, J.A.; Key, M.H.; Hatchett, S.P.; Lee, R.W.; Pennington, D.; Tabak, M.; Freeman, R.R.; Stephens, R.B.

2002-01-01

In our experiments, we irradiated solid CH targets with a 400 J, 5 ps, 3x10 19 W/cm 2 laser, and we used x-ray imaging and spectroscopic diagnostics to monitor the keV x-ray emission from thin Al or Au tracer layers buried within the targets. The experiments were designed to quantify the spatial distribution of the thermal electron temperature and density as a function of buried layer depth; these data provide insights into the behavior of relativistic electron currents which flow within the solid target and are directly and indirectly responsible for the heating. We measured ∼200-350 eV temperatures and near-solid densities at depths ranging from 5 to 100 μm beneath the target surface. Time-resolved x-ray spectra from Al tracers indicate that the tracers emit thermal x rays and cool slowly compared to the time scale of the laser pulse. Most intriguingly, we consistently observe annular x-ray images in all buried tracer-layer experiments, and these data show that the temperature distribution is columnar, with enhanced heating along the edges of the column. The ring diameters are much greater than the laser focal spot diameter and do not vary significantly with the depth of the tracer layer for depths greater than 30 μm. The local temperatures are 200-350 eV for all tracer depths. We discuss recent simulations of the evolution of electron currents deep within solid targets irradiated by ultra-high-intensity lasers, and we discuss how modeling and analytical results suggest that the annular patterns we observe may be related to locally strong growth of the Weibel instability. We also suggest avenues for future research in order to further illuminate the complex physics of relativistic electron transport and energy deposition inside ultra-high-intensity laser-irradiated solid targets

Recent progress in predicting structural and electronic properties of organic solids with the van der Waals density functional

Energy Technology Data Exchange (ETDEWEB)

Yanagisawa, Susumu, E-mail: shou@sci.u-ryukyu.ac.jp [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan); Okuma, Koji; Inaoka, Takeshi [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan); Hamada, Ikutaro, E-mail: Hamada.Ikutaro@nims.go.jp [International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Tsukuba 305-0044 (Japan)

2015-10-01

Highlights: • Review of theoretical studies on organic solids with the density-functional methods. • van der Waals (vdW)-inclusive methods to predict cohesive properties of oligoacenes. • A variant of the vdW density functional describes the structures accurately. • The molecular configuration and conformation crucially affects the band dispersion. - Abstract: We review recent studies on electronic properties of the organic solids with the first-principles electronic structure methods, with the emphasis on the roles of the intermolecular van der Waals (vdW) interaction in electronic properties of the organic semiconductors. After a brief summary of the recent vdW inclusive first-principle theoretical methods, we discuss their performance in predicting cohesive properties of oligoacene crystals as examples of organic crystals. We show that a variant of the van der Waals density functional describes structure and energetics of organic crystals accurately. In addition, we review our recent study on the zinc phthalocyanine crystal and discuss the importance of the intermolecular distance and orientational angle in the band dispersion. Finally, we draw some general conclusions and the future perspectives.

Recent progress in predicting structural and electronic properties of organic solids with the van der Waals density functional

International Nuclear Information System (INIS)

Yanagisawa, Susumu; Okuma, Koji; Inaoka, Takeshi; Hamada, Ikutaro

2015-01-01

Highlights: • Review of theoretical studies on organic solids with the density-functional methods. • van der Waals (vdW)-inclusive methods to predict cohesive properties of oligoacenes. • A variant of the vdW density functional describes the structures accurately. • The molecular configuration and conformation crucially affects the band dispersion. - Abstract: We review recent studies on electronic properties of the organic solids with the first-principles electronic structure methods, with the emphasis on the roles of the intermolecular van der Waals (vdW) interaction in electronic properties of the organic semiconductors. After a brief summary of the recent vdW inclusive first-principle theoretical methods, we discuss their performance in predicting cohesive properties of oligoacene crystals as examples of organic crystals. We show that a variant of the van der Waals density functional describes structure and energetics of organic crystals accurately. In addition, we review our recent study on the zinc phthalocyanine crystal and discuss the importance of the intermolecular distance and orientational angle in the band dispersion. Finally, we draw some general conclusions and the future perspectives.

High-Density Near-Field Readout over 50 GB Capacity Using Solid Immersion Lens with High Refractive Index

Science.gov (United States)

Shinoda, Masataka; Saito, Kimihiro; Kondo, Takao; Ishimoto, Tsutomu; Nakaoki, Ariyoshi

2003-02-01

We have investigated high-density near-field readout using a solid immersion lens with a high refractive index. By using a glass material with a high refractive index of 2.08, we developed an optical pick-up with the effective numerical aperture of 1.8. We could observe a clear eye pattern for a 50 GB capacity disc in 120 mm diameter. We confirmed that the near-field readout system is promising method of realizing a high-density optical disc system.

Thomson scattering from near-solid density plasmas using soft x-ray free electron lasers

Energy Technology Data Exchange (ETDEWEB)

Holl, A; Bornath, T; Cao, L; Doppner, T; Dusterer, S; Forster, E; Fortmann, C; Glenzer, S H; Gregori, G; Laarmann, T; Meiwes-Broer, K H; Przystawik, A; Radcliffe, P; Redmer, R; Reinholz, H; Ropke, G; Thiele, R; Tiggesbaumker, J; Toleikis, S; Truong, N X; Tschentscher, T; Uschmann, I; Zastrau, U

2006-11-21

We propose a collective Thomson scattering experiment at the VUV free electron laser facility at DESY (FLASH) which aims to diagnose warm dense matter at near-solid density. The plasma region of interest marks the transition from an ideal plasma to a correlated and degenerate many-particle system and is of current interest, e.g. in ICF experiments or laboratory astrophysics. Plasma diagnostic of such plasmas is a longstanding issue. The collective electron plasma mode (plasmon) is revealed in a pump-probe scattering experiment using the high-brilliant radiation to probe the plasma. The distinctive scattering features allow to infer basic plasma properties. For plasmas in thermal equilibrium the electron density and temperature is determined from scattering off the plasmon mode.

Excess vibrational density of states and the brittle to ductile transition in crystalline and amorphous solids.

Science.gov (United States)

Babu, Jeetu S; Mondal, Chandana; Sengupta, Surajit; Karmakar, Smarajit

2016-01-28

The conditions which determine whether a material behaves in a brittle or ductile fashion on mechanical loading are still elusive and comprise a topic of active research among materials physicists and engineers. In this study, we present the results of in silico mechanical deformation experiments from two very different model solids in two and three dimensions. The first consists of particles interacting with isotropic potentials and the other has strongly direction dependent interactions. We show that in both cases, the excess vibrational density of states is one of the fundamental quantities which characterizes the ductility of the material. Our results can be checked using careful experiments on colloidal solids.

Density functional and theoretical study of the temperature and pressure dependency of the plasmon energy of solids

International Nuclear Information System (INIS)

Attarian Shandiz, M.; Gauvin, R.

2014-01-01

The temperature and pressure dependency of the volume plasmon energy of solids was investigated by density functional theory calculations. The volume change of crystal is the major factor responsible for the variation of valence electron density and plasmon energy in the free electron model. Hence, to introduce the effect of temperature and pressure for the density functional theory calculations of plasmon energy, the temperature and pressure dependency of lattice parameter was used. Also, by combination of the free electron model and the equation of state based on the pseudo-spinodal approach, the temperature and pressure dependency of the plasmon energy was modeled. The suggested model is in good agreement with the results of density functional theory calculations and available experimental data for elements with the free electron behavior.

Nanoscale hydrodynamics near solids

Science.gov (United States)

Camargo, Diego; de la Torre, J. A.; Duque-Zumajo, D.; Español, Pep; Delgado-Buscalioni, Rafael; Chejne, Farid

2018-02-01

Density Functional Theory (DFT) is a successful and well-established theory for the study of the structure of simple and complex fluids at equilibrium. The theory has been generalized to dynamical situations when the underlying dynamics is diffusive as in, for example, colloidal systems. However, there is no such a clear foundation for Dynamic DFT (DDFT) for the case of simple fluids in contact with solid walls. In this work, we derive DDFT for simple fluids by including not only the mass density field but also the momentum density field of the fluid. The standard projection operator method based on the Kawasaki-Gunton operator is used for deriving the equations for the average value of these fields. The solid is described as featureless under the assumption that all the internal degrees of freedom of the solid relax much faster than those of the fluid (solid elasticity is irrelevant). The fluid moves according to a set of non-local hydrodynamic equations that include explicitly the forces due to the solid. These forces are of two types, reversible forces emerging from the free energy density functional, and accounting for impenetrability of the solid, and irreversible forces that involve the velocity of both the fluid and the solid. These forces are localized in the vicinity of the solid surface. The resulting hydrodynamic equations should allow one to study dynamical regimes of simple fluids in contact with solid objects in isothermal situations.

Stability of Electrodeposition at Solid-Solid Interfaces and Implications for Metal Anodes

Science.gov (United States)

Ahmad, Zeeshan; Viswanathan, Venkatasubramanian

2017-08-01

We generalize the conditions for stable electrodeposition at isotropic solid-solid interfaces using a kinetic model which incorporates the effects of stresses and surface tension at the interface. We develop a stability diagram that shows two regimes of stability: a previously known pressure-driven mechanism and a new density-driven stability mechanism that is governed by the relative density of metal in the two phases. We show that inorganic solids and solid polymers generally do not lead to stable electrodeposition, and provide design guidelines for achieving stable electrodeposition.

Carbon deposition thresholds on nickel-based solid oxide fuel cell anodes II. Steam:carbon ratio and current density

Science.gov (United States)

Kuhn, J.; Kesler, O.

2015-03-01

For the second part of a two part publication, coking thresholds with respect to molar steam:carbon ratio (SC) and current density in nickel-based solid oxide fuel cells were determined. Anode-supported button cell samples were exposed to 2-component and 5-component gas mixtures with 1 ≤ SC ≤ 2 and zero fuel utilization for 10 h, followed by measurement of the resulting carbon mass. The effect of current density was explored by measuring carbon mass under conditions known to be prone to coking while increasing the current density until the cell was carbon-free. The SC coking thresholds were measured to be ∼1.04 and ∼1.18 at 600 and 700 °C, respectively. Current density experiments validated the thresholds measured with respect to fuel utilization and steam:carbon ratio. Coking thresholds at 600 °C could be predicted with thermodynamic equilibrium calculations when the Gibbs free energy of carbon was appropriately modified. Here, the Gibbs free energy of carbon on nickel-based anode support cermets was measured to be -6.91 ± 0.08 kJ mol-1. The results of this two part publication show that thermodynamic equilibrium calculations with appropriate modification to the Gibbs free energy of solid-phase carbon can be used to predict coking thresholds on nickel-based anodes at 600-700 °C.

Modification of K-line emission profiles in laser-created solid-density plasmas

International Nuclear Information System (INIS)

Sengebusch, A.; Reinholz, H.; Roepke, G.

2010-01-01

Complete text of publication follows. X-ray emissions in the keV energy range have shown to be suitable radiation to investigate the properties of laser-created solid-density plasmas. We use the modifications of inner shell transitions due to the environment to characterize these plasmas. A theoretical treatment of spectral line profiles based on a self-consistent ion sphere model is applied on moderately ionized mid-Z materials, such as titanium, silicon and chlorine. We observe large contributions of satellite transitions due to M-shell ionization and excitation. To determine the composition a mixture of various excited and ionized ionic states embedded in a plasma has to be considered. Plasma polarization effects that cause shifts of the emission and ionization energies are taken into account. K-line profiles are calculated for bulk temperatures up to 100 eV and free electron densities up to 10 24 cm -3 in order to analyze recent measurements with respect to the plasma parameters of electron heated target regions. Moreover, in high-intensity laser-matter interactions, inevitable prepulses are likely to create preplasma and shocks within the target before the main pulse arrives. We investigate the influence of density gradients due to prepulses on the spectral profiles. Further, radial bulk temperature distributions as well the composition of the created warm dense matter are inferred.

Effect of solid distribution on elastic properties of open-cell cellular solids using numerical and experimental methods.

Science.gov (United States)

Zargarian, A; Esfahanian, M; Kadkhodapour, J; Ziaei-Rad, S

2014-09-01

Effect of solid distribution between edges and vertices of three-dimensional cellular solid with an open-cell structure was investigated both numerically and experimentally. Finite element analysis (FEA) with continuum elements and appropriate periodic boundary condition was employed to calculate the elastic properties of cellular solids using tetrakaidecahedral (Kelvin) unit cell. Relative densities between 0.01 and 0.1 and various values of solid fractions were considered. In order to validate the numerical model, three scaffolds with the relative density of 0.08, but different amounts of solid in vertices, were fabricated via 3-D printing technique. Good agreement was observed between numerical simulation and experimental results. Results of numerical simulation showed that, at low relative densities (solid fraction in vertices. By fitting a curve to the data obtained from the numerical simulation and considering the relative density and solid fraction in vertices, empirical relations were derived for Young׳s modulus and Poisson׳s ratio. Copyright © 2014 Elsevier Ltd. All rights reserved.

Investigating tautomeric polymorphism in crystalline anthranilic acid using terahertz spectroscopy and solid-state density functional theory.

Science.gov (United States)

Delaney, Sean P; Witko, Ewelina M; Smith, Tiffany M; Korter, Timothy M

2012-08-02

Terahertz spectroscopy is sensitive to the interactions between molecules in the solid-state and recently has emerged as a new analytical tool for investigating polymorphism. Here, this technique is applied for the first time to the phenomenon of tautomeric polymorphism where the crystal structures of anthranilic acid (2-aminobenzoic acid) have been investigated. Three polymorphs of anthranilic acid (denoted Forms I, II and III) were studied using terahertz spectroscopy and the vibrational modes and relative polymorph stabilities analyzed using solid-state density functional theory calculations augmented with London dispersion force corrections. Form I consists of both neutral and zwitterionic molecules and was found to be the most stable polymorph as compared to Forms II and III (both containing only neutral molecules). The simulations suggest that a balance between steric interactions and electrostatic forces is responsible for the favoring of the mixed neutral/zwitterion solid over the all neutral or all zwitterion crystalline arrangements.

Application of nuclear techniques to the measurement of rock density and transport of solid particles suspended in rivers

International Nuclear Information System (INIS)

Seddiki, A.

1984-10-01

In order to better understand hydron phenomens in semi-arid regions characterized by torrential rains, we measured solid particles suspended to dums and in rivers. We also determined the density profile of a drilling and density of saline solutions. We designed an automatic nuclear gauge used for measuring the concentration of particles suspended to rivers. The installation, calibration and operations of a LABEN gauge were done in BENI SLIMANE on the 27th and 28th of February, 1984. The first results we obtained were received on the 24th of April, 1984

Diagnosis of Weibel instability evolution in the rear surface density scale lengths of laser solid interactions via proton acceleration

International Nuclear Information System (INIS)

Scott, G G; Brenner, C M; Clarke, R J; Green, J S; Heathcote, R I; Rusby, D R; McKenna, P; Neely, D; Bagnoud, V; Zielbauer, B; Gonzalez-Izquierdo, B; Powell, H W

2017-01-01

It is shown for the first time that the spatial and temporal distribution of laser accelerated protons can be used as a diagnostic of Weibel instability presence and evolution in the rear surface scale lengths of a solid density target. Numerical modelling shows that when a fast electron beam is injected into a decreasing density gradient on the target rear side, a magnetic instability is seeded with an evolution which is strongly dependent on the density scale length. This is manifested in the acceleration of a filamented proton beam, where the degree of filamentation is also found to be dependent on the target rear scale length. Furthermore, the energy dependent spatial distribution of the accelerated proton beam is shown to provide information on the instability evolution on the picosecond timescale over which the protons are accelerated. Experimentally, this is investigated by using a controlled prepulse to introduce a target rear scale length, which is varied by altering the time delay with respect to the main pulse, and similar trends are measured. This work is particularly pertinent to applications using laser pulse durations of tens of picoseconds, or where a micron level density scale length is present on the rear of a solid target, such as proton-driven fast ignition, as the resultant instability may affect the uniformity of fuel energy coupling. (paper)

The evolution of solid density within a thermal explosion II. Dynamic proton radiography of cracking and solid consumption by burning

International Nuclear Information System (INIS)

Smilowitz, L.; Henson, B. F.; Romero, J. J.; Asay, B. W.; Saunders, A.; Merrill, F. E.; Morris, C. L.; Kwiatkowski, K.; Grim, G.; Mariam, F.; Schwartz, C. L.; Hogan, G.; Nedrow, P.; Murray, M. M.; Thompson, T. N.; Espinoza, C.; Lewis, D.; Bainbridge, J.; McNeil, W.; Rightley, P.

2012-01-01

We report proton transmission images obtained subsequent to the laser assisted thermal ignition of a sample of PBX 9501 (a plastic bonded formulation of the explosive nitramine octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)). We describe the laser assisted thermal ignition technique as a means to synchronize a non-linear thermal ignition event while preserving the subsequent post-ignition behavior. We have obtained dynamic proton transmission images at two spatial magnifications and viewed both the radial and transverse axis of a solid cylindrical sample encased in aluminum. Images have been obtained with 3 to 15 μs temporal resolution and approximately 100 μm spatial resolution at the higher magnification. We observe case expansion from very early in the experiment, until case fragmentation. We observe spatially anisotropic features in the transmission which we attribute to cracking in the solid explosive, in agreement with previous measurements conducted on two dimensional samples with optical viewing. Digital analysis of the images also reveals spatially isotropic features which we attribute to the evolution of the loss of density by burning subsequent to thermal ignition.

The evolution of solid density within a thermal explosion II. Dynamic proton radiography of cracking and solid consumption by burning

Energy Technology Data Exchange (ETDEWEB)

Smilowitz, L.; Henson, B. F.; Romero, J. J.; Asay, B. W.; Saunders, A.; Merrill, F. E.; Morris, C. L.; Kwiatkowski, K.; Grim, G.; Mariam, F.; Schwartz, C. L.; Hogan, G.; Nedrow, P.; Murray, M. M.; Thompson, T. N.; Espinoza, C.; Lewis, D.; Bainbridge, J.; McNeil, W.; Rightley, P. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); and others

2012-05-15

We report proton transmission images obtained subsequent to the laser assisted thermal ignition of a sample of PBX 9501 (a plastic bonded formulation of the explosive nitramine octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)). We describe the laser assisted thermal ignition technique as a means to synchronize a non-linear thermal ignition event while preserving the subsequent post-ignition behavior. We have obtained dynamic proton transmission images at two spatial magnifications and viewed both the radial and transverse axis of a solid cylindrical sample encased in aluminum. Images have been obtained with 3 to 15 {mu}s temporal resolution and approximately 100 {mu}m spatial resolution at the higher magnification. We observe case expansion from very early in the experiment, until case fragmentation. We observe spatially anisotropic features in the transmission which we attribute to cracking in the solid explosive, in agreement with previous measurements conducted on two dimensional samples with optical viewing. Digital analysis of the images also reveals spatially isotropic features which we attribute to the evolution of the loss of density by burning subsequent to thermal ignition.

The solid molecular hydrogens in the ordered state as function of density and ortho-para concentration: a far infrared study

International Nuclear Information System (INIS)

Jochemsen, R.

1978-01-01

In this thesis, the results of far infrared absorption experiments on solid molecular hydrogen and deuterium are presented. In Chapter I an introduction to the properties of solid molecular hydrogens in given. The experimental system used for the high pressure infrared measurements and the data handling procedures are discussed in Chapter II. The theory of infrared absorption and the averaging of the dipole moment over the motion of the molecules is contained in Chapter III. In this chapter a general sum rule for the integrated absorption is derived. The remaining chapters present the results of the measurements and the discussion. In Chapter IV the author concentrates on the phonon frequencies as a function of ortho-para concentration and density, while in Chapter V measuremtns of phonon lineshape and integrated absorption intensities are presented. Finally, in Chapter VI, a study is given of the phase transition in solid hydrogen and deuterium. This study provides accurate values for the transition temperature as a function of density (in deuterium) and as a function of ortho-para concentration (in hydrogen) as well as the dependence of the order parameter on the temperature and the ortho-para concentration. (Auth.)

Preliminary design of experiment high power density laser beam interaction with plasmas and development of a cold cathode electron beam laser amplifier

International Nuclear Information System (INIS)

Mosavi, R.K.; Kohanzadeh, Y.; Taherzadeh, M.; Vaziri, A.

1976-01-01

This experiment is designed to produce plasma by carbon dioxide pulsed laser, to measure plasma parameters and to study the interaction of the produced plasma with intense laser beams. The objectives of this experiment are the following: 1. To set up a TEA CO 2 laser oscillator and a cold cathode electron beam laser amplifier together as a system, to produce high energy optical pulses of short duration. 2. To achieve laser intensities of 10 11 watt/cm 2 or more at solid targets of polyethylene (C 2 H 4 )n, lithium hydride (LiH), and lithium deuteride in order to produce high temperature plasmas. 3. To design and develop diagnostic methods for studies of laser-induced plasmas. 4. To develop a high power CO 2 laser amplifier for the purpose of upgrading the optical energy delivered to the targets

Improvements in the critical current densities of Nb3Sn by solid solution additions of Sn in Nb

International Nuclear Information System (INIS)

Luhman, T.; Suenaga, M.

1975-01-01

The effectiveness of solid solution additions of Sn to Nb in improving the superconducting properties of diffusion processed Nb 3 Sn conductors was examined. It was found that an increase in the superconducting critical current density, Jc, as function of layer thickness (d) may be obtained for thick Nb 3 Sn layers by solid solution additions of Sn in Nb. A large increase in J/sub c/ (d) is also achieved by increasing the Sn content in the bronze matrix material. In addition to uses of this material in magnet fabrications a potential application of these improved J/sub c/(d) values may lie in the use of Nb 3 Sn in power transmission lines. Here, a high superconducting critical current density is necessary throughout the material to carry the increased current during fault conditions. The magnetic field dependence of J/sub c/ is a function of alloy content but the alloying changes studied here do not increase the high field critical current capability of Nb 3 Sn. (auth)

Density of Ni-Al Alloys in Liquid and Solid-Liquid Coexistence State Measured by a Modified Pycnometric Method

Institute of Scientific and Technical Information of China (English)

Liang FANG; Feng XIAO; Zushu LI; Zainan TAO

2004-01-01

The density of Ni-Al alloys in both liquid state and solid-liquid coexistence state was measured with a modified pycnometric method. It was found that the density of NI-Al alloys decreases with increasing temperature and Al concentration in the alloys. The molar volume of liquid Ni-Al binary alloys increases with the increase of temperature and Al concentration. The partial molar volume of Al in NI-Al binary alloy was calculated approximately. The molar volume of liquid NI-Al alloy determined in the present work shows a negative deviation from the ideal linear molar volume.

Effect of coating density on oxidation resistance and Cr vaporization from solid oxide fuel cell interconnects

Science.gov (United States)

Talic, Belma; Falk-Windisch, Hannes; Venkatachalam, Vinothini; Hendriksen, Peter Vang; Wiik, Kjell; Lein, Hilde Lea

2017-06-01

Manganese cobalt spinel oxides are promising materials for protective coatings for solid oxide fuel cell (SOFC) interconnects. To achieve high density such coatings are often sintered in a two-step procedure, involving heat treatment first in reducing and then in oxidizing atmospheres. Sintering the coating inside the SOFC stack during heating would reduce production costs, but may result in a lower coating density. The importance of coating density is here assessed by characterization of the oxidation kinetics and Cr evaporation of Crofer 22 APU with MnCo1.7Fe0.3O4 spinel coatings of different density. The coating density is shown to have minor influence on the long-term oxidation behavior in air at 800 °C, evaluated over 5000 h. Sintering the spinel coating in air at 900 °C, equivalent to an in-situ heat treatment, leads to an 88% reduction of the Cr evaporation rate of Crofer 22 APU in air-3% H2O at 800 °C. The air sintered spinel coating is initially highly porous, however, densifies with time in interaction with the alloy. A two-step reduction and re-oxidation heat treatment results in a denser coating, which reduces Cr evaporation by 97%.

Solid H2 in the interstellar medium

Science.gov (United States)

Füglistaler, A.; Pfenniger, D.

2018-06-01

Context. Condensation of H2 in the interstellar medium (ISM) has long been seen as a possibility, either by deposition on dust grains or thanks to a phase transition combined with self-gravity. H2 condensation might explain the observed low efficiency of star formation and might help to hide baryons in spiral galaxies. Aims: Our aim is to quantify the solid fraction of H2 in the ISM due to a phase transition including self-gravity for different densities and temperatures in order to use the results in more complex simulations of the ISM as subgrid physics. Methods: We used molecular dynamics simulations of fluids at different temperatures and densities to study the formation of solids. Once the simulations reached a steady state, we calculated the solid mass fraction, energy increase, and timescales. By determining the power laws measured over several orders of magnitude, we extrapolated to lower densities the higher density fluids that can be simulated with current computers. Results: The solid fraction and energy increase of fluids in a phase transition are above 0.1 and do not follow a power law. Fluids out of a phase transition are still forming a small amount of solids due to chance encounters of molecules. The solid mass fraction and energy increase of these fluids are linearly dependent on density and can easily be extrapolated. The timescale is below one second, the condensation can be considered instantaneous. Conclusions: The presence of solid H2 grains has important dynamic implications on the ISM as they may be the building blocks for larger solid bodies when gravity is included. We provide the solid mass fraction, energy increase, and timescales for high density fluids and extrapolation laws for lower densities.

Learning about the energy density of liquid and semi-solid foods.

Science.gov (United States)

Hogenkamp, P S; Stafleu, A; Mars, M; de Graaf, C

2012-09-01

People learn about a food's satiating capacity by exposure and consequently adjust their energy intake. To investigate the effect of energy density and texture on subsequent energy intake adjustments during repeated consumption. In a randomized crossover design, participants (n=27, age: 21±2.4 years, body mass index: 22.2±1.6 kg m(-2)) repeatedly consumed highly novel foods that were either low-energy-dense (LE: 30 kcal per 100 g) or high-energy-dense (HE: 130 kcal per 100 g), and either liquid or semi-solid, resulting in four product conditions. In each condition, a fixed portion of test food was consumed nine times as an obligatory part of breakfast, lunch and dinner on 3 consecutive days. All meals continued with an ad libitum buffet; food items for evening consumption were provided and the intake (kcal per day) was measured. Buffet intake depended on energy density and day of consumption of the test foods (day*energy interaction: P=0.02); daily buffet intake increased from day 1 (1745±577 kcal) to day 3 (1979±567 kcal) in the LE conditions; intake did not change in the HE conditions (day 1: 1523±429 kcal, day 3: 1589±424 kcal). Food texture did not affect the intake (P=0.56). Intake did depend on energy density of the test foods; participants increased their buffet intake over days in response to learning about the satiating capacity of the LE foods, but did not change buffet intake over days when repeatedly consuming a HE food as part of their meal. The adjustments in intake were made irrespective of the food texture.

Precision density measuring equipment: Design, selected examples

International Nuclear Information System (INIS)

Karasinski, T.; Patzelt, K.; Dieker, C.; Hansen, H.; Wenzl, H.; Schober, T.

1987-06-01

The report deals with solids density measurement using the pyknometer, the hydrostatic balance, or the floating specimen method. The mathematical relations are derived, and error sources are shown. A detailed description is given of a measuring set-up for measuring the density of solids and liquids. An error calculation is presented. After explaining the determination of density of a standard solid body, the report describes the density measurement of monocrystalline germanium, of niobium-tritide, Ni 3 Al, Ge-Si, and gallium arsenide, the determination of space-lattice expansion by hydrogen isotopes, and of the purity of H-D mixtures. (GG) [de

Hot ion buildup and lifetime in LITE. Final report

International Nuclear Information System (INIS)

1978-09-01

An experimental investigation of hot ion buildup and lifetime in a small scale mirror device (LITE) is described. Hot ions were produced by 27 kV neutral beam injection into laser produced LiH plasmas and H plasmas produced by a washer gun. Hot H ion (12 kV) densities of approx. = 10 12 cm -3 were produced with the LiH target plasmas and densities an order of magnitude lower were produced with the washer gun target plasmas. Hot ion dominant plasmas were not achieved in LITE. The experimental measurements and subsequent analysis using numerical models of the plasma buildup indicate that in small, unshielded mirror plasmas, careful control must be maintained over the transient background gas density in the vicinity of the plasma surface. The hot ion lifetime in LITE was set by the transient cold neutral background resulting from the washer gun of reflux from the target plasma striking the adjacent surfaces

LiFePO4 nanoparticles encapsulated in graphene nanoshells for high-performance lithium-ion battery cathodes.

Science.gov (United States)

Fei, Huilong; Peng, Zhiwei; Yang, Yang; Li, Lei; Raji, Abdul-Rahman O; Samuel, Errol L G; Tour, James M

2014-07-11

LiFePO4 encapsulated in graphene nanoshells (LiFePO4@GNS) nanoparticles were synthesized by solid state reaction between graphene-coated Fe nanoparticles and LiH2PO4. The resulting nanocomposite was demonstrated to be a superior lithium-ion battery cathode with improved cycle and rate performances.

Densities of Pb-Sn alloys during solidification

Science.gov (United States)

Poirier, D. R.

1988-01-01

Data for the densities and expansion coefficients of solid and liquid alloys of the Pb-Sn system are consolidated in this paper. More importantly, the data are analyzed with the purpose of expressing either the density of the solid or of the liquid as a function of its composition and temperature. In particular, the densities of the solid and of the liquid during dendritic solidification are derived. Finally, the solutal and thermal coefficients of volume expansion for the liquid are given as functions of temperature and composition.

Synthesis and regulation of α-LiZnPO4.H2O via a solid-state reaction at low-heating temperatures

International Nuclear Information System (INIS)

Liao Sen; Chen Zhipeng; Tian Xiaozhen; Wu Wenwei

2009-01-01

A simple and novel route for the synthesis of a lithium zinc phosphate hydrate, α-LiZnPO 4 .H 2 O, was studied, and the target product was obtained with LiH 2 PO 4 .H 2 O and ZnCO 3 as raw materials and polyethylene glycol-400 (PEG-400) as a surfactant via a one step solid-state reaction at room temperature (25 deg. C). The product was characterized with X-ray powder diffraction (XRD), thermogravimetric analysis and the 1st derivativative of thermogravimetric analysis (TG/DTG) and Fourier transform infrared spectroscopy (FTIR). The comparison experimental results suggested that aging temperature controlled the products of the synthesis, that is, the α-LiZnPO 4 .H 2 O was formed when the reaction mixture was aged at room temperature, and the α-LiZnPO 4 was obtained when the reaction mixture was aged at 80 deg. C.

Resonant transducers for solid-state plasma density modulation

Energy Technology Data Exchange (ETDEWEB)

Hallock, Gary A., E-mail: hallock@ece.utexas.edu [The University of Texas at Austin, Austin, Texas 78701 (United States); Meier, Mark A., E-mail: mark.a.meier@exxonmobil.com [ExxonMobil Upstream Research Company, Houston, Texas 77389 (United States)

2016-04-15

We have developed transducers capable of modulating the plasma density and plasma density gradients in indium antimonide. These transducers make use of piezoelectric drivers to excite acoustic pressure resonance at 3λ/2, generating large amplitude standing waves and plasma density modulations. The plasma density has been directly measured using a laser diagnostic. A layered media model shows good agreement with the experimental measurements.

Hydrogen storage in lithium hydride: A theoretical approach

Science.gov (United States)

Banger, Suman; Nayak, Vikas; Verma, U. P.

2018-04-01

First principles calculations have been carried out to analyze structural stability of lithium hydride (LiH) in NaCl phase using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Calculations have been extended to physiosorbed H-atom compounds LiH·H2, LiH·3H2 and LiH·4H2. The obtained results are discussed in the paper. The results for LiH are in excellent agreement with earlier reported data. The obtained direct energy band gap of LiH is 3.0 eV which is in excellent agreement with earlier reported theoretical band gap. The electronic band structure plots of the hydrogen adsorbed compounds show metallic behavior. The elastic constants, anisotropy factor, shear modulus, Young's modulus, Poisson's ratio and cohesive energies of all the compounds are calculated. Calculation of the optical spectra such as the real and imaginary parts of dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range 0-15 eV. The obtained results for LiH·H2, LiH·3H2 and LiH·4H2, are reported for the first time. This study has been made in search of materials for hydrogen storage. It is concluded that LiH is a promising material for hydrogen storage.

The determination of bulk (apparent) density of plant fibres by density method

International Nuclear Information System (INIS)

Sharifah Hanisah Syed Abd Aziz; Raja Jamal Raja hedar; Zahid Abdullah

2004-01-01

The absolute density of plant fibres excludes all pores and lumen and therefore is a measure of the solid matter of the fibres. On the other hand the bulk density, which is being discussed here, includes all the solid matter and the pores of the fibres. In this work, the apparent density of the fibre was measured by using the Archimedes principle, which involves the immersion of a known weight of fibre into a solvent of lower density than the fibre. Toluene with a density of about 860 kg/m3 was chosen as a solvent. A tuft of fibre was weighed and recorded as W fa . The fibre was then immersed in toluene, which wetted the fibre, and made to rest on the weighing pan submerged in the solvent and the weight of the immersed fibre was recorded as W fs . The apparent density was then calculated using the equation. All the measurements were taken at room temperature. The fibre samples were not oven dried prior to measurement. (Author)

A Noncontact Measurement Technique for the Density and Thermal Expansion Coefficient of Solid and Liquid Materials

Science.gov (United States)

Chung, Sang K.; Thiessen, David B.; Rhim, Won-Kyu

1996-01-01

A noncontact measurement technique for the density and the thermal expansion refractory materials in their molten as well as solid phases is presented. This technique is based on the video image processing of a levitated sample. Experiments were performed using the high-temperature electrostatic levitator (HTESL) at the Jet Propulsion Laboratory in which 2-3 mm diameter samples can be levitated, melted, and radiatively cooled in a vacuum. Due to the axisymmetric nature of the molten samples when levitated in the HTESL, a rather simple digital image analysis can be employed to accurately measure the volumetric change as a function of temperature. Density and the thermal expansion coefficient measurements were made on a pure nickel sample to test the accuracy of the technique in the temperature range of 1045-1565 C. The result for the liquid phase density can be expressed by p = 8.848 + (6.730 x 10(exp -4)) x T (degC) g/cu cm within 0.8% accuracy, and the corresponding thermal expansion coefficient can be expressed by Beta=(9.419 x 10(exp -5)) - (7.165 x 10(exp -9) x T (degC)/K within 0.2% accuracy.

All-solid-state asymmetric supercapacitors based on Fe-doped mesoporous Co3O4 and three-dimensional reduced graphene oxide electrodes with high energy and power densities.

Science.gov (United States)

Zhang, Cheng; Wei, Jun; Chen, Leiyi; Tang, Shaolong; Deng, Mingsen; Du, Youwei

2017-10-19

An asymmetric supercapacitor offers opportunities to effectively utilize the full potential of the different potential windows of the two electrodes for a higher operating voltage, resulting in an enhanced specific capacitance and significantly improved energy without sacrificing the power delivery and cycle life. To achieve high energy and power densities, we have synthesized an all-solid-state asymmetric supercapacitor with a wider voltage range using Fe-doped Co 3 O 4 and three-dimensional reduced graphene oxide (3DrGO) as the positive and negative electrodes, respectively. In contrast to undoped Co 3 O 4 , the increased density of states and modified charge spatial separation endow the Fe-doped Co 3 O 4 electrode with greatly improved electrochemical capacitive performance, including high specific capacitance (1997 F g -1 and 1757 F g -1 at current densities of 1 and 20 A g -1 , respectively), excellent rate capability, and superior cycling stability. Remarkably, the optimized all-solid-state asymmetric supercapacitor can be cycled reversibly in a wide range of 0-1.8 V, thus delivering a high energy density (270.3 W h kg -1 ), high power density (9.0 kW kg -1 at 224.2 W h kg -1 ), and excellent cycling stability (91.8% capacitance retention after 10 000 charge-discharge cycles at a constant current density of 10 A g -1 ). The superior capacitive performance suggests that such an all-solid-state asymmetric supercapacitor shows great potential for developing energy storage systems with high levels of energy and power delivery.

An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology.

Science.gov (United States)

Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe

2017-10-30

In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet is written as a linear combination of N-electron wave functions at the configuration interaction singles (CIS) level, which are obtained from a reference time-dependent density functional theory (TDDFT) calculation. The procedure is implemented in the open-source Python program detCI@ORBKIT, which extends the capabilities of our recently published post-processing toolbox (Hermann et al., J. Comput. Chem. 2016, 37, 1511). From the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions, the framework exploits the multideterminental structure of the hybrid TDDFT/CIS wave packet to compute fundamental one-electron quantities such as difference electronic densities, transient electronic flux densities, and transition dipole moments. The hybrid scheme is benchmarked against wave function data for the laser-driven state selective excitation in LiH. It is shown that all features of the electron dynamics are in good quantitative agreement with the higher-level method provided a judicious choice of functional is made. Broadband excitation of a medium-sized organic chromophore further demonstrates the scalability of the method. In addition, the time-dependent flux densities unravel the mechanistic details of the simulated charge migration process at a glance. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Adsorption of short-chain fluids at solid substrates from density functional theory

International Nuclear Information System (INIS)

Bryk, P.; Bucior, K.; Sokolowski, S.; Zukocinski, G.

2005-01-01

We use microscopic density functional theory to investigate the adsorption of short-chains at solid surfaces. The fluid is modeled as freely-jointed tangent spheres that interact via a short-ranged attractive potential. Within the framework of fundamental measure theory we study how the structure and surface phase behaviour of adsorbed fluid changes when the chain length is increased. We observe that the wetting temperature rescaled by the bulk critical temperature decreases with an increase of the chain length. For longer chains this temperature reaches a plateau. For the surface critical temperature an inverse effect is observed, i.e. the surface critical temperature increases with the chain length and then attains a plateau. Furthermore, we analyze how the layering transitions change with the change of the chain length and with relative strength of the fluid-solid interaction. The critical temperature of the first layering transition, rescaled by the bulk critical temperature increases slightly with an increase of the chain length. We have found that for longer chains the layering transitions within consecutive layers are shifted towards very low temperatures and that their sequence is finally replaced by a single transition. Finally we investigate capillary condensation of chain fluid in slit-like pores. We find that for a fluid of chains consisting of a larger number of segments we observe an inversion effect. Namely, the critical temperature of capillary condensation decreases with increasing pore width for a certain interval of values of the pore width. This anomalous behavior is also influenced by the interaction between molecules and pore walls. (author)

Thermodynamic properties of lithium hydride, lithium deuteride, lithium tritide, and their solutions with lithium

International Nuclear Information System (INIS)

Shpil'rain, E.E.; Yakimovich, K.A.

1981-01-01

The paper reviews briefly experimental determinations of thermodynamic properties of the LiH-Li system. Relationships fitted to the experimental data are presented and discussed, with the aim of determining a consistent set of thermodynamic properties (enthalpy, heat capacity) for the systems Li-(LiH, LiD, LiT) in the solid state and in the melt. (author)

Bone Mineral 31P and Matrix-Bound Water Densities Measured by Solid-State 1H and 31P MRI

Science.gov (United States)

Seifert, Alan C.; Li, Cheng; Rajapakse, Chamith S.; Bashoor- Zadeh, Mahdieh; Bhagat, Yusuf A.; Wright, Alexander C.; Zemel, Babette S.; Zavaliangos, Antonios; Wehrli, Felix W.

2014-01-01

Bone is a composite material consisting of mineral and hydrated collagen fractions. MRI of bone is challenging due to extremely short transverse relaxation times, but solid-state imaging sequences exist that can acquire the short-lived signal from bone tissue. Previous work to quantify bone density via MRI used powerful experimental scanners. This work seeks to establish the feasibility of MRI-based measurement on clinical scanners of bone mineral and collagen-bound water densities, the latter as a surrogate of matrix density, and to examine the associations of these parameters with porosity and donors’ age. Mineral and matrix-bound water images of reference phantoms and cortical bone from 16 human donors, ages 27-97 years, were acquired by zero-echo-time 31P and 1H MRI on whole body 7T and 3T scanners, respectively. Images were corrected for relaxation and RF inhomogeneity to obtain density maps. Cortical porosity was measured by micro-CT, and apparent mineral density by pQCT. MRI-derived densities were compared to x-ray-based measurements by least-squares regression. Mean bone mineral 31P density was 6.74±1.22 mol/L (corresponding to 1129±204 mg/cc mineral), and mean bound water 1H density was 31.3±4.2 mol/L (corresponding to 28.3±3.7 %v/v). Both 31P and bound water (BW) densities were correlated negatively with porosity (31P: R2 = 0.32, p bone mineralization ratio (expressed here as the ratio of 31P density to bound water density), which is proportional to true bone mineralization, was found to be uncorrelated with porosity, age, or pQCT density. This work establishes the feasibility of image-based quantification of bone mineral and bound water densities using clinical hardware. PMID:24846186

XUV Absorption by Solid Density Aluminum

Energy Technology Data Exchange (ETDEWEB)

Iglesias, C A

2009-09-21

An inverse bremsstrahlung model for plasmas and simple metals that approximates the cold, solid Al experimental data below the L-edge is applied to matter conditions relevant to XUV laser applications. The model involves an all-order calculation using a semi-analytical effective electron-ion interaction. The predicted increases in XUV absorption with rising temperature occur via two effects: increased availability of final states from reduced electron degeneracy and a stronger electron-ion interaction from reduced screening. Discrepancies in the temperature dependence as well as other details between the present approach and a recently proposed absorption model are discussed.

Elasticity and Density of Paleozoic Shales from Bornholm

DEFF Research Database (Denmark)

Fabricius, Ida Lykke; Haugwitz, C.; Larsen, Pernille Birkelund

2017-01-01

Darcy. We found that solid density and elastic stiffness parameters only vary insignificantly with solid composition, when TOC is lower than 5%, but that mass density and TOC are correlated when TOC is higher than 5%. A similar correlation was not seen for TOC and Sonic logging data. A reason can...

Acceleration of a solid-density plasma projectile to ultrahigh velocities by a short-pulse ultraviolet laser

Energy Technology Data Exchange (ETDEWEB)

Badziak, J.; Jablonski, S. [Institute of Plasma Physics and Laser Microfusion, Euratom Association, 01-497 Warsaw (Poland)

2011-08-15

It is shown by means of particle-in-cell simulations that a high-fluence ({>=}1 GJ/cm{sup 2}) solid-density plasma projectile can be accelerated up to sub-relativistic velocities by radiation pressure of an ultraviolet (UV) picosecond laser pulse of moderate values of dimensionless laser amplitude a{sub 0}{approx}10. The efficiency of acceleration by the UV laser is significantly higher than in the case of long-wavelength ({lambda} {approx} 1 {mu}m) driver of a comparable value of a{sub 0}, and the motion of the projectile is fairly well described by the ''Light Sail'' acceleration model.

Design and Characterisation of Solid Electrolytes for All-Solid-State Lithium Batteries

DEFF Research Database (Denmark)

Sveinbjörnsson, Dadi Þorsteinn

The development of all-solid-state lithium batteries, in which the currently used liquid electrolytes are substituted for solid electrolyte materials, could lead to safer batteries offering higher energy densities and longer cycle lifetimes. Designing suitable solid electrolytes with sufficient...... chemical and electrochemical stability, high lithium ion conduction and negligible electronic conduction remains a challenge. The highly lithium ion conducting LiBH4-LiI solid solution is a promising solid electrolyte material. Solid solutions with a LiI content of 6.25%-50% were synthesised by planetary......-rich microstructures during ball milling is found to significantly influence the conductivity of the samples. The long-range diffusion of lithium ions was measured using quasi-elastic neutron scattering. The solid solutions are found to exhibit two-dimensional conduction in the hexagonal plane of the crystal structure...

Review on solid electrolytes for all-solid-state lithium-ion batteries

Science.gov (United States)

Zheng, Feng; Kotobuki, Masashi; Song, Shufeng; Lai, Man On; Lu, Li

2018-06-01

All-solid-state (ASS) lithium-ion battery has attracted great attention due to its high safety and increased energy density. One of key components in the ASS battery (ASSB) is solid electrolyte that determines performance of the ASSB. Many types of solid electrolytes have been investigated in great detail in the past years, including NASICON-type, garnet-type, perovskite-type, LISICON-type, LiPON-type, Li3N-type, sulfide-type, argyrodite-type, anti-perovskite-type and many more. This paper aims to provide comprehensive reviews on some typical types of key solid electrolytes and some ASSBs, and on gaps that should be resolved.

Procedure for Uranium-Molybdenum Density Measurements and Porosity Determination

Energy Technology Data Exchange (ETDEWEB)

Prabhakaran, Ramprashad [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Devaraj, Arun [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Joshi, Vineet V. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lavender, Curt A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

2016-08-13

The purpose of this document is to provide guidelines for preparing uranium-molybdenum (U-Mo) specimens, performing density measurements, and computing sample porosity. Typical specimens (solids) will be sheared to small rectangular foils, disks, or pieces of metal. A mass balance, solid density determination kit, and a liquid of known density will be used to determine the density of U-Mo specimens using the Archimedes principle. A standard test weight of known density would be used to verify proper operation of the system. By measuring the density of a U-Mo sample, it is possible to determine its porosity.

The separation of solid and liquid components of mixtures

International Nuclear Information System (INIS)

Hunter, W.M.

1980-01-01

An improved method of separating solid and liquid components of mixtures is described which is particularly suited for use in automated radioimmunoassay systems in the analysis of bound and free fractions. A second liquid, having a density intermediate between those of the solid and liquid components, is delivered to the solid/ liquid mixture to form a discrete layer below the mixture and the solid separates into this lower liquid layer assisted by centrifugal force. The second liquid of intermediate density is an aqueous solution of a highly hydrophilic and electrically non-polar solute, such as an aqueous sucrose solution. Further liquids of intermediate density and progressively higher density may be delivered to form further discrete layers below the initial layer of the second dense liquid. After separation of the solid and liquid components of the mixture, the supernatant liquid component of the original mixture is removed in a controlled and non-turbulent manner. The method is illustrated in radioimmunoassays for platelet β-thromboglobulin and human follicle stimulating hormone. (U.K.)

Excitonic effects in solids : time-dependent density functional theory versus the Bethe-Salpeter equation

International Nuclear Information System (INIS)

Sagmeister, S.

2009-01-01

The aim of this work is to compare two state-of-the-art methods for the investigation of excitonic effects in solids, namely Time-Dependent Density Functional Theory (TDDFT) and Many-Body Perturbation Theory (MBPT), for selected simple gap systems as well as semiconducting polymers. Within TDDFT, the linear response framework is used and the Dyson equation for the density-density response function is solved, whereas within MBPT, the Bethe-Salpeter equation (BSE) for the electron-hole correlation function is solved. The dielectric function is obtained as a last step. Both techniques take into account the excitonic effects caused by the interaction of electron-hole pairs. In the former these effects are included in the exchange-correlation (xc) kernel, whereas in the latter they are located in the interaction kernel of the BSE. Kohn-Sham single-particle wave functions obtained from Density Functional Theory within the linearized augmented planewave (LAPW) method are used to calculate all relevant quantities of the formalism. For the simple systems GaAs, Si and LiF are chosen. The role of several approximations to the xc kernel is studied and it is found that for GaAs and Si simple semi-empirical models provide a dielectric function in accordance with the BSE. For the case of LiF, being a system with a weak screening and a strongly bound exciton, only an xc kernel derived from MBPT yields reasonable results but still a slight discrepancy to the BSE is observed. Finally, the semiconducting polymers poly-acetylene and poly(phenylene-vinylene) (PPV) are studied. For both materials the concept of semi-empirical approximations to the xc kernel turns out to be ambiguous due to their low-dimensional character. In the case of poly-acetylene, the xc kernel derived from MBPT yields a dielectric function which is in close but not exact agreement with the one obtained from the BSE. (author) [de

FOREWORD: Special issue on density

Science.gov (United States)

Fujii, Kenichi

2004-04-01

This special issue on density was undertaken to provide readers with an overview of the present state of the density standards for solids, liquids and gases, as well as the technologies developed for measuring density. This issue also includes topics on the refractive index of gases and on techniques used for calibrating hydrometers so that almost all areas concerned with density standards are covered in four review articles and seven original articles, most of which describe current research being conducted at national metrology institutes (NMIs). A review article was invited from the Ruhr-Universität Bochum to highlight research on the magnetic suspension densimeters. In metrology, the determinations of the volume of a weight and the density of air are of primary importance in establishing a mass standard because the effect of the buoyancy force of air acting on the weight must be known accurately to determine the mass of the weight. A density standard has therefore been developed at many NMIs with a close relation to the mass standard. Hydrostatic weighing is widely used to measure the volume of a solid. The most conventional hydrostatic weighing method uses water as a primary density standard for measuring the volume of a solid. A brief history of the determination of the density of water is therefore given in a review article, as well as a recommended value for the density of water with a specified isotopic abundance. The most modern technique for hydrostatic weighing uses a solid density standard instead of water. For this purpose, optical interferometers for measuring the diameters of silicon spheres have been developed to convert the length standard into the volume standard with a small uncertainty. A review article is therefore dedicated to describing the state-of-the-art optical interferometers developed for silicon spheres. Relative combined standard uncertainties of several parts in 108 have been achieved today for measuring the volume and density of

Picosecond Streaked K-Shell Spectroscopy of Near Solid-Density Aluminum Plasmas

Science.gov (United States)

Stillman, C. R.; Nilson, P. M.; Ivancic, S. T.; Mileham, C.; Froula, D. H.; Golovkin, I. E.

2016-10-01

The thermal x-ray emission from rapidly heated solid targets containing a buried-aluminum layer was measured. The targets were driven by high-contrast 1 ω or 2 ω laser pulses at focused intensities up to 1 ×1019W/Wcm2 cm2 . A streaked x-ray spectrometer recorded the Al Heα and lithium-like satellite lines with 2-ps temporal resolution and moderate resolving power (E/E ΔE 700). Time-integrated measurements over the same spectral range were used to correct the streaked data for variations in photocathode sensitivity. Line widths and intensity ratios from the streaked data were interpreted using a collisional radiative atomic model to provide the average plasma conditions in the buried layer as a function of time. It was observed that the resonance line tends toward lower photon energies at high electron densities. The measured shifts will be compared to predicted shifts from Stark-operator calculations at the inferred plasma conditions. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944, the office of Fusion Energy Sciences Award Number DE-SC0012317, and the Stewardship Science Graduate Fellowship Grant Number DE-NA0002135.

Effect of initial bulk density on high-solids anaerobic digestion of MSW: General mechanism.

Science.gov (United States)

Caicedo, Luis M; Wang, Hongtao; Lu, Wenjing; De Clercq, Djavan; Liu, Yanjun; Xu, Sai; Ni, Zhe

2017-06-01

Initial bulk density (IBD) is an important variable in anaerobic digestion since it defines and optimizes the treatment capacity of a system. This study reveals the mechanism on how IBD might affect anaerobic digestion of waste. Four different IBD values: D 1 (500-700kgm -3 ), D 2 (900-1000kgm -3 ), D 3 (1100-1200kgm -3 ) and D 4 (1200-1400kgm -3 ) were set and tested over a period of 90days in simulated landfill reactors. The main variables affected by the IBD are the methane generation, saturation degree, extraction of organic matter, and the total population of methanogens. The study identified that IBD >1000kgm -3 may have significant effect on methane generation, either prolonging the lag time or completely inhibiting the process. This study provides a new understanding of the anaerobic digestion process in saturated high-solids systems. Copyright © 2017 Elsevier Ltd. All rights reserved.

Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.

Science.gov (United States)

Holguín-Gallego, Fernando José; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Francisco, Evelio; Pendás, Ángel Martín; Rocha-Rinza, Tomás

2016-07-15

The electronic energy partition established by the Interacting Quantum Atoms (IQA) approach is an important method of wavefunction analyses which has yielded valuable insights about different phenomena in physical chemistry. Most of the IQA applications have relied upon approximations, which do not include either dynamical correlation (DC) such as Hartree-Fock (HF) or external DC like CASSCF theory. Recently, DC was included in the IQA method by means of HF/Coupled-Cluster (CC) transition densities (Chávez-Calvillo et al., Comput. Theory Chem. 2015, 1053, 90). Despite the potential utility of this approach, it has a few drawbacks, for example, it is not consistent with the calculation of CC properties different from the total electronic energy. To improve this situation, we have implemented the IQA energy partition based on CC Lagrangian one- and two-electron orbital density matrices. The development presented in this article is tested and illustrated with the H2 , LiH, H2 O, H2 S, N2 , and CO molecules for which the IQA results obtained under the consideration of (i) the CC Lagrangian, (ii) HF/CC transition densities, and (iii) HF are critically analyzed and compared. Additionally, the effect of the DC in the different components of the electronic energy in the formation of the T-shaped (H2 )2 van der Waals cluster and the bimolecular nucleophilic substitution between F(-) and CH3 F is examined. We anticipate that the approach put forward in this article will provide new understandings on subjects in physical chemistry wherein DC plays a crucial role like molecular interactions along with chemical bonding and reactivity. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Analysis of tritium production in concentric spheres of oralloy and 6LiD irradiated by 14-MeV neutrons

International Nuclear Information System (INIS)

Fawcett, L.R. Jr.; Roberts, R.R. II; Hunter, R.E.

1988-03-01

Tritium production and activation of radiochemical detector foils in a sphere of 6 LiD with an oralloy core irradiated by a central source of 14-MeV neutrons have been calculated and compared with experimental measurements. The experimental assembly consisted of an oralloy sphere surrounded by three solid 6 LiD concentric shells with ampules of 6 LiH and 7 LiH and activation foils located in several positions throughout the assembly. The Los Alamos Monte Carlo Neutron Photon Transport Code (MCNP) was used to calculate neutron transport throughout the system, tritium production in the ampules, and foil activation. The overall experimentally observed-to-calculated ratios of tritium production were 0.996 +- 2.5% in 6 Li ampules and 0.903 +- 5.2% in 7 Li ampules. Observed-to-calculated ratios for foil activation are also presented. 11 refs., 4 figs., 7 tabs

The radiation chemistry of organic solids

International Nuclear Information System (INIS)

Willard, J.E.

1987-01-01

The yields of primary products (ions, electrons, and excited state) produced by exposure of an organic compound to ionizing radiation are essentially independent of whether it is in the gas, liquid, or solid state. However, the nature and yields of the final products are often dependent on the state. This is the result of the effects of density and temperature on the relative probabilities of competing reactions of the primary species and of the radicals which they produce. The density effects are of two types. First, the dose proximity of neighboring molecules in the solid favors reactivation rather than decomposition of excited molecules and favors prompt recombination in the parent cage of the fragments of any that do decompose. Second, since the distance traveled by an energetic electron is depositing its energy is inversely proportional to the density of the medium, the tracks are shorter and the spur radii smaller in the solid than in the liquid (and in great contrast to the gas, where spur effects are negligible). The increased role of intraspur reactions of radicals, electrons, and cations in solids is shown by the results discussed in this chapter

Mathematical modeling of current density distribution in composite cathode of solid oxide fuel cells. Paper no. IGEC-1-099

International Nuclear Information System (INIS)

Kenney, B.; Karan, K.

2005-01-01

Cathodes processes in a solid oxide fuel cell (SOFC) are thought to dominate the overall electrochemical losses. One strategy for minimizing the cathode electrochemical losses in a state-of-the-art SOFC that utilize lanthanum-strontium-manganate (LSM) electrocatalyst and yttria-stabilized-zirconia (YSZ) electrolyte is to utilize composite cathodes comprising a mixture of LSM and YSZ. Composite cathodes improve performance by extending the active reaction zone from electrolyte-electrode interface to throughout the electrode. In this study, a two-dimensional composite cathode model was developed to assess cathode performance in terms of current density distributions. The model results indicate that geometric and microstructural parameters strongly influence current density distribution. In addition electrode composition affects magnitude and distribution of current. An optimum composition for equal-sized LSM/YSZ is 40 vol% LSM and 60 vol% YSZ at 900 o C. (author)

Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states

Science.gov (United States)

Alam, Md. Mehboob; Deur, Killian; Knecht, Stefan; Fromager, Emmanuel

2017-11-01

The extrapolation technique of Savin [J. Chem. Phys. 140, 18A509 (2014)], which was initially applied to range-separated ground-state-density-functional Hamiltonians, is adapted in this work to ghost-interaction-corrected (GIC) range-separated ensemble density-functional theory (eDFT) for excited states. While standard extrapolations rely on energies that decay as μ-2 in the large range-separation-parameter μ limit, we show analytically that (approximate) range-separated GIC ensemble energies converge more rapidly (as μ-3) towards their pure wavefunction theory values (μ → +∞ limit), thus requiring a different extrapolation correction. The purpose of such a correction is to further improve on the convergence and, consequently, to obtain more accurate excitation energies for a finite (and, in practice, relatively small) μ value. As a proof of concept, we apply the extrapolation method to He and small molecular systems (viz., H2, HeH+, and LiH), thus considering different types of excitations such as Rydberg, charge transfer, and double excitations. Potential energy profiles of the first three and four singlet Σ+ excitation energies in HeH+ and H2, respectively, are studied with a particular focus on avoided crossings for the latter. Finally, the extraction of individual state energies from the ensemble energy is discussed in the context of range-separated eDFT, as a perspective.

Lattice dynamics of alkali hydrides and deuterides with the NaCl type structure

International Nuclear Information System (INIS)

Dyck, W.; Jex, H.

1981-01-01

The deformation dipole model, the shell model, and also extended versions of these models have been investigated for the lattice dynamics of LiH and LiD. A deformation dipole model with 13 adjustable parameters gave the best fit to the phonon dispersion of LiD known from neutron and Raman experiments. The model has been used to compute elastic and dielectric constants, Szigeti effective charges, phonon densities of states, Debye temperatures and second-order Raman spectra of LiD and LiH. Good agreement with the experimental data was obtained. The contributions of short-range three- and four-body forces to the model force constants are discussed. First calculations of the phonon dispersion curves of the hydrides and deuterides of Na, K, Rb and Cs, which are based on shell models, are presented. (author)

Accessing the bottleneck in all-solid state batteries, lithium-ion transport over the solid-electrolyte-electrode interface

NARCIS (Netherlands)

Yu, C.; Ganapathy, S.; van Eck, Ernst R H; Wang, H.; Basak, S.; Li, Z.; Wagemaker, M.

2017-01-01

Solid-state batteries potentially offer increased lithium-ion battery energy density and safety as required for large-scale production of electrical vehicles. One of the key challenges toward high-performance solid-state batteries is the large impedance posed by the electrode-electrolyte

Probing ultrafast dynamics of solid-density plasma generated by high-contrast intense laser pulses

Science.gov (United States)

Jana, Kamalesh; Blackman, David R.; Shaikh, Moniruzzaman; Lad, Amit D.; Sarkar, Deep; Dey, Indranuj; Robinson, Alex P. L.; Pasley, John; Ravindra Kumar, G.

2018-01-01

We present ultrafast dynamics of solid-density plasma created by high-contrast (picosecond contrast ˜10-9), high-intensity (˜4 × 1018 W/cm2) laser pulses using time-resolved pump-probe Doppler spectrometry. Experiments show a rapid rise in blue-shift at early time delay (2-4.3 ps) followed by a rapid fall (4.3-8.3 ps) and then a slow rise in blue-shift at later time delays (>8.3 ps). Simulations show that the early-time observations, specifically the absence of any red-shifting of the reflected probe, can only be reproduced if the front surface is unperturbed by the laser pre-pulse at the moment that the high intensity pulse arrives. A flexible diagnostic which is capable of diagnosing the presence of low-levels of pre-plasma formation would be useful for potential applications in laser-produced proton and ion production, such as cancer therapy and security imaging.

Creation of Novel Solid-Solution Alloy Nanoparticles on the Basis of Density-of-States Engineering by Interelement Fusion.

Science.gov (United States)

Kobayashi, Hirokazu; Kusada, Kohei; Kitagawa, Hiroshi

2015-06-16

Currently 118 known elements are represented in the periodic table. Of these 118 elements, only about 80 elements are stable, nonradioactive, and widely available for our society. From the viewpoint of the "elements strategy", we need to make full use of the 80 elements to bring out their latent ability and create innovative materials. Furthermore, there is a strong demand that the use of rare or toxic elements be reduced or replaced while their important properties are retained. Advanced science and technology could create higher-performance materials even while replacing or reducing minor or harmful elements through the combination of more abundant elements. The properties of elements are correlated directly with their electronic states. In a solid, the magnitude of the density of states (DOS) at the Fermi level affects the physical and chemical properties. In the present age, more attention has been paid to improving the properties of materials by means of alloying elements. In particular, the solid-solution-type alloy is advantageous because the properties can be continuously controlled by tuning the compositions and/or combinations of the constituent elements. However, the majority of bulk alloys are of the phase-separated type under ambient conditions, where constituent elements are immiscible with each other. To overcome the challenge of the bulk-phase metallurgical aspects, we have focused on the nanosize effect and developed methods involving "nonequilibrium synthesis" or "a process of hydrogen absorption/desorption". We propose a new concept of "density-of-states engineering" for the design of materials having the most desirable and suitable properties by means of "interelement fusion". In this Account, we describe novel solid-solution alloys of Pd-Pt, Ag-Rh, and Pd-Ru systems in which the constituent elements are immiscible in the bulk state. The homogeneous solid-solution alloys of Pd and Pt were created from Pd core/Pt shell nanoparticles using a

Degradation of solid oxide cells during co-electrolysis of H2O and CO2: Carbon deposition under high current densities

DEFF Research Database (Denmark)

Tao, Youkun; Ebbesen, Sune Dalgaard; Mogensen, Mogens Bjerg

2012-01-01

conversions of the reactants were no more than 66.8 %. Ni-YSZ electrode delamination and carbon nano-fibers could be observed after test at the Ni-YSZ | YSZ electrolyte interface for two of the cells. Thermodynamic calculation shows that the reactant conversion needed for carbon formation is above 99 %, far...... above the experimental conversions. The observed carbon formation may be caused by the gas diffusion limitations at high current densities. Carbon nano-fibers were only observed close to the YSZ electrolyte indicating a large overpotential gradient at the TPBs close to the electrolyte......During co-electrolysis of H2O and CO2 using solid oxide cells (SOCs) the risk of carbon deposition in the Ni-YSZ electrode under high current densities (∼ 2.0 A/cm2) was studied in this work. Five galvanostatic tests were performed at current density between 1.5 and 2.25 A/cm2 and the average...

Analytical study of solids-gas two phase flow

International Nuclear Information System (INIS)

Hosaka, Minoru

1977-01-01

Fundamental studies were made on the hydrodynamics of solids-gas two-phase suspension flow, in which very small solid particles are mixed in a gas flow to enhance the heat transfer characteristics of gas cooled high temperature reactors. Especially, the pressure drop due to friction and the density distribution of solid particles are theoretically analyzed. The friction pressure drop of two-phase flow was analyzed based on the analytical result of the single-phase friction pressure drop. The calculated values of solid/gas friction factor as a function of solid/gas mass loading are compared with experimental results. Comparisons are made for Various combinations of Reynolds number and particle size. As for the particle density distribution, some factors affecting the non-uniformity of distribution were considered. The minimum of energy dispersion was obtained with the variational principle. The suspension density of particles was obtained as a function of relative distance from wall and was compared with experimental results. It is concluded that the distribution is much affected by the particle size and that the smaller particles are apt to gather near the wall. (Aoki, K.)

Density of liquid Ytterbium

International Nuclear Information System (INIS)

Stankus, S.V.; Basin, A.S.

1983-01-01

Results are presented for measurements of the density of metallic ytterbium in the liquid state and at the liquid-solid phase transition. Based on the numerical data obtained, the coefficient of thermal expansion βZ of the liquid and the density discontinuity on melting deltarho/sub m/ are calculated. The magnitudes of βZ and deltarho/sub m/ for the heavy lanthanides are compared

Probing solids and liquids

International Nuclear Information System (INIS)

Martin, D.H.

1977-01-01

The wide application of scattering experiments in the study of the structures of solids and liquids is surveyed. Part 1 of the review (Martin. Contemp. Phys.;vol. 18, No. 1: Jan. 1977:pp. 81-98) showed how the angular distribution of a scattered beam of photons or neutrons is related by Fourier transform to the space and time-dependent distributions of electrons and nuclei in the scattering target. The use of x-rays and of neutrons in determining time-averaged density distributions was examined. In this part the time-dependent aspects of the distributions for solids and liquids, including helium, are discussed. The dynamical distributions of magnetism (or angular momentum) density are considered, and the present limitations and future possibilities of scattering experiments are examined. (U.K.)

(Nbx, Zr1-x)4AlC3 MAX Phase Solid Solutions: Processing, Mechanical Properties, and Density Functional Theory Calculations.

Science.gov (United States)

Lapauw, Thomas; Tytko, Darius; Vanmeensel, Kim; Huang, Shuigen; Choi, Pyuck-Pa; Raabe, Dierk; Caspi, El'ad N; Ozeri, Offir; To Baben, Moritz; Schneider, Jochen M; Lambrinou, Konstantina; Vleugels, Jozef

2016-06-06

The solubility of zirconium (Zr) in the Nb4AlC3 host lattice was investigated by combining the experimental synthesis of (Nbx, Zr1-x)4AlC3 solid solutions with density functional theory calculations. High-purity solid solutions were prepared by reactive hot pressing of NbH0.89, ZrH2, Al, and C starting powder mixtures. The crystal structure of the produced solid solutions was determined using X-ray and neutron diffraction. The limited Zr solubility (maximum of 18.5% of the Nb content in the host lattice) in Nb4AlC3 observed experimentally is consistent with the calculated minimum in the energy of mixing. The lattice parameters and microstructure were evaluated over the entire solubility range, while the chemical composition of (Nb0.85, Zr0.15)4AlC3 was mapped using atom probe tomography. The hardness, Young's modulus, and fracture toughness at room temperature as well as the high-temperature flexural strength and E-modulus of (Nb0.85, Zr0.15)4AlC3 were investigated and compared to those of pure Nb4AlC3. Quite remarkably, an appreciable increase in fracture toughness was observed from 6.6 ± 0.1 MPa/m(1/2) for pure Nb4AlC3 to 10.1 ± 0.3 MPa/m(1/2) for the (Nb0.85, Zr0.15)4AlC3 solid solution.

Local thermodynamic mapping for effective liquid density-functional theory

Science.gov (United States)

Kyrlidis, Agathagelos; Brown, Robert A.

1992-01-01

The structural-mapping approximation introduced by Lutsko and Baus (1990) in the generalized effective-liquid approximation is extended to include a local thermodynamic mapping based on a spatially dependent effective density for approximating the solid phase in terms of the uniform liquid. This latter approximation, called the local generalized effective-liquid approximation (LGELA) yields excellent predictions for the free energy of hard-sphere solids and for the conditions of coexistence of a hard-sphere fcc solid with a liquid. Moreover, the predicted free energy remains single valued for calculations with more loosely packed crystalline structures, such as the diamond lattice. The spatial dependence of the weighted density makes the LGELA useful in the study of inhomogeneous solids.

Electron density profile in multilayer systems

International Nuclear Information System (INIS)

Toekesi, K.

2004-01-01

Complete text of publication follows. Electron energy loss spectroscopy (EELS) has been used extensively to study the multilayer systems, where the thickness of layers are in the nanometer range. These studies has received considerable attention because of its technological interest, for example in the nanotechnology. On the most fundamental level, its importance is derived from the basic physics that is involved. One key quantities of interest is the response of a many-body system to an external perturbation: How act and how modify the interface between the solid-solid or solid-vacuum the excitations in the solid and in the vicinity of the interfaces. In this work, as a starting point of such investigations we calculated the electron density profile for multilayer systems. Our approach employs the time-dependent density functional theory (TDDFT), that is, the solution of a time-dependent Schroedinger equation in which the potential and forces are determined selfconsistently from the dynamics governed by the Schroedinger equation. We treat the problem in TDDFT at the level of the local-density approximation (LDA). Later, the comparison of experimentally obtained loss functions and the theory, based on our TDDFT calculations can provide deeper understanding of surface physics. We performed the calculations for half-infinite samples characterized by r s =1.642 and r s =1.997. We also performed the calculations for double layer systems. The substrate was characterized by r s =1.997 and the coverage by r s =1.642. Fig. 1. shows the obtained electron density profile in LDA approximation. Because of the sharp cutoff of electronic wave vectors at the Fermi surface, the densities in the interior exhibit slowly decaying Friedel oscillations. To highlight the Friedel oscillation we enlarged the electron density profile in Fig. 1a. and Fig. 1b. The work was supported by the Hungarian Scientific Research Found: OTKA No. T038016, the grant 'Bolyai' from the Hungarian Academy of

Development of a poly(dimethylacrylamide) based matrix material for solid phase high density peptide array synthesis employing a laser based material transfer

International Nuclear Information System (INIS)

Ridder, Barbara; Foertsch, Tobias C.; Welle, Alexander; Mattes, Daniela S.; Bojnicic-Kninski, Clemens M. von; Loeffler, Felix F.; Nesterov-Mueller, Alexander; Meier, Michael A.R.; Breitling, Frank

2016-01-01

Highlights: • New matrix material for peptide array synthesis from a ‘solid solvent’. • Resolution was increased with possible spot densities of up to 20.000 spots per cm"2. • The coupling depth and the effectiveness of washing steps analyzed by ToF-SIMS. • Adaptations and custom changes of the matrix material are possible. - Abstract: Poly(dimethylacrylamide) (PDMA) based matrix materials were developed for laser-based in situ solid phase peptide synthesis to produce high density arrays. In this specific array synthesis approach, amino acid derivatives are embedded into a matrix material, serving as a “solid” solvent material at room temperature. Then, a laser pulse transfers this mixture to the target position on a synthesis slide, where the peptide array is synthesized. Upon heating above the glass transition temperature of the matrix material, it softens, allowing diffusion of the amino acid derivatives to the synthesis surface and serving as a solvent for peptide bond formation. Here, we synthesized PDMA six-arm star polymers, offering the desired matrix material properties, using atom transfer radical polymerization. With the synthesized polymers as matrix material, we structured and synthesized arrays with combinatorial laser transfer. With densities of up to 20,000 peptide spots per cm"2, the resolution could be increased compared to the commercially available standard matrix material. Time-of-Flight Secondary Ion Mass Spectrometry experiments revealed the penetration behavior of an amino acid derivative into the prepared acceptor synthesis surface and the effectiveness of the washing protocols.

Development of a poly(dimethylacrylamide) based matrix material for solid phase high density peptide array synthesis employing a laser based material transfer

Energy Technology Data Exchange (ETDEWEB)

Ridder, Barbara [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Institute of Organic Chemistry (IOC), Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Foertsch, Tobias C. [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Welle, Alexander [Karlsruhe Nano Micro Facility (KNMF), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Mattes, Daniela S. [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Institute of Organic Chemistry (IOC), Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Bojnicic-Kninski, Clemens M. von; Loeffler, Felix F.; Nesterov-Mueller, Alexander [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Meier, Michael A.R., E-mail: m.a.r.meier@kit.edu [Institute of Organic Chemistry (IOC), Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Breitling, Frank, E-mail: frank.breitling@kit.edu [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany)

2016-12-15

Highlights: • New matrix material for peptide array synthesis from a ‘solid solvent’. • Resolution was increased with possible spot densities of up to 20.000 spots per cm{sup 2}. • The coupling depth and the effectiveness of washing steps analyzed by ToF-SIMS. • Adaptations and custom changes of the matrix material are possible. - Abstract: Poly(dimethylacrylamide) (PDMA) based matrix materials were developed for laser-based in situ solid phase peptide synthesis to produce high density arrays. In this specific array synthesis approach, amino acid derivatives are embedded into a matrix material, serving as a “solid” solvent material at room temperature. Then, a laser pulse transfers this mixture to the target position on a synthesis slide, where the peptide array is synthesized. Upon heating above the glass transition temperature of the matrix material, it softens, allowing diffusion of the amino acid derivatives to the synthesis surface and serving as a solvent for peptide bond formation. Here, we synthesized PDMA six-arm star polymers, offering the desired matrix material properties, using atom transfer radical polymerization. With the synthesized polymers as matrix material, we structured and synthesized arrays with combinatorial laser transfer. With densities of up to 20,000 peptide spots per cm{sup 2}, the resolution could be increased compared to the commercially available standard matrix material. Time-of-Flight Secondary Ion Mass Spectrometry experiments revealed the penetration behavior of an amino acid derivative into the prepared acceptor synthesis surface and the effectiveness of the washing protocols.

ac loss and dc critical current densities of Nb3Sn tapes by the solid state diffusion process

International Nuclear Information System (INIS)

Suenaga, M.; Klamut, C.; Bussiere, J.F.

1976-01-01

The effects of metallurgical processing on 60 Hz ac losses and dc critical currents in Nb 3 Sn tapes fabricated by the solid state diffusion technique were investigated. An addition of Al to the Cu--Sn alloy for the matrix resulted in large reduction in the ac losses of Nb 3 Sn tapes, but the highest linear critical current densities were observed in Nb 3 Sn tapes produced with a Nb-1 wt percent Zr core in a Cu-13 wt percent Sn matrix. Values of the losses and the critical currents in these tapes can meet the present requirements for the ac superconducting power cables

Effective medium of periodic fluid-solid composites

KAUST Repository

Mei, Jun; Wu, Ying; Liu, Zhengyou

2012-01-01

An analytic solution of the effective mass density and bulk modulus of a periodic fluid-solid composite is obtained by using the multiple-scattering theory in the long-wavelength limit. It is shown that when the concentration of solid inclusions

Measurement of true density

International Nuclear Information System (INIS)

Carr-Brion, K.G.; Keen, E.F.

1982-01-01

System for determining the true density of a fluent mixture such as a liquid slurry, containing entrained gas, such as air comprises a restriction in pipe through which at least a part of the mixture is passed. Density measuring means such as gamma-ray detectors and source measure the apparent density of the mixture before and after its passage through the restriction. Solid-state pressure measuring devices are arranged to measure the pressure in the mixture before and after its passage through the restriction. Calculating means, such as a programmed microprocessor, determine the true density from these measurements using relationships given in the description. (author)

The optimal density of cellular solids in axial tension.

Science.gov (United States)

Mihai, L Angela; Alayyash, Khulud; Wyatt, Hayley

2017-05-01

For cellular bodies with uniform cell size, wall thickness, and shape, an important question is whether the same volume of material has the same effect when arranged as many small cells or as fewer large cells. To answer this question, for finite element models of periodic structures of Mooney-type material with different structural geometry and subject to large strain deformations, we identify a nonlinear elastic modulus as the ratio between the mean effective stress and the mean effective strain in the solid cell walls, and show that this modulus increases when the thickness of the walls increases, as well as when the number of cells increases while the volume of solid material remains fixed. Since, under the specified conditions, this nonlinear elastic modulus increases also as the corresponding mean stress increases, either the mean modulus or the mean stress can be employed as indicator when the optimum wall thickness or number of cells is sought.

Effective medium of periodic fluid-solid composites

KAUST Repository

Mei, Jun

2012-05-24

An analytic solution of the effective mass density and bulk modulus of a periodic fluid-solid composite is obtained by using the multiple-scattering theory in the long-wavelength limit. It is shown that when the concentration of solid inclusions is high, the effective mass density is structure dependent and differs significantly from the leading-order dipole solution, whereas Wood\\'s formula is accurately valid, independently of the structures. Numerical evaluations from the analytic solution are shown to be in excellent agreement with finite-element simulations. In the vicinity of the tight-packing limit, the critical behavior of the effective mass density is also studied and it is independent of the lattice symmetry. © 2012 Europhysics Letters Association.

Solid fiber Z-pinches

International Nuclear Information System (INIS)

Lindemuth, I.R.

1989-01-01

One- and two-dimensional magnetohydrodynamic computations have been performed to study the behavior of solid deuterium fiber Z-pinch experiments performed at Los Alamos and the Naval Research Laboratory. The computations use a tabulated atomic data base and ''cold-start'' initial conditions. The computations predict that the solid fiber persists longer in existing experiments than previously expected and that the discharge actually consists of a relatively low-density, hot plasma which has been ablated from the fiber. The computations exhibit m = 0 behavior in the hot, exterior plasma prior to complete ablation of the solid fiber. The m = 0 behavior enhances the fiber ablation rate. 10 refs., 5 figs

Effects of nanoscale density inhomogeneities on shearing fluids

DEFF Research Database (Denmark)

Ben, Dalton,; Peter, Daivis,; Hansen, Jesper Schmidt

2013-01-01

It is well known that density inhomogeneities at the solid-liquid interface can have a strong effect on the velocity profile of a nanoconfined fluid in planar Poiseuille flow. However, it is difficult to control the density inhomogeneities induced by solid walls, making this type of system...... systems. Using the sinusoidal transverse force method to produce shearing velocity profiles and the sinusoidal longitudinal force method to produce inhomogeneous density profiles, we are able to observe the interactions between the two property inhomogeneities at the level of individual Fourier components....... This gives us a method for direct measurement of the coupling between the density and velocity fields and allows us to introduce various feedback control mechanisms which customize fluid behavior in individual Fourier components. We briefly discuss the role of temperature inhomogeneity and consider whether...

Living in History in Lebanon: the influence of chronic social upheaval on the organisation of autobiographical memories.

Science.gov (United States)

Zebian, Samar; Brown, Norman R

2014-01-01

The Living in History (LiH) effect is a litmus test for the degree to which historical events reorganise autobiographical memory. The LiH effect was studied in two Lebanese samples: a Beiruti sample that lived in the epicentre of the 15-year Lebanese Civil War (1975-1990) and another group from the Bi'qa region who lived in an area that was indirectly exposed for most of the civil war but experienced one short-term period of war during the Israeli invasion. Using the two-phase word-cueing task to elicit dated autobiographical memories, we observed a significantly stronger LiH effect in the Beirut sample but also a significant yet weaker LiH effect in the Bi'qa sample. In addition to the main finding we offer evidence that the LiH effect waxes and wanes with the level of conflict in an area and that reported personal experiences of war exposure predict the strength of the LiH effect. Our findings suggest that collective transitional events which produce a marked change in the fabric of daily living engender historically defined autobiographical periods which give structure and organisation to how individuals remember their past.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach

Science.gov (United States)

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-01

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 rs or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Intensity-dependent resonant transmission of x-rays in solid-density aluminum plasma

Science.gov (United States)

Cho, M. S.; Chung, H.-K.; Cho, B. I.

2018-05-01

X-ray free-electron lasers (XFELs) provide unique opportunities to generate and investigate dense plasmas. The absorption and transmission properties of x-ray photons in dense plasmas are important in characterizing the state of the plasmas. Experimental evidence shows that the transmission of x-ray photons through dense plasmas depends greatly on the incident XFEL intensity. Here, we present a detailed analysis of intensity-dependent x-ray transmission in solid-density aluminum using collisional-radiative population kinetics calculations. Reverse saturable absorption (RSA), i.e., an increase in x-ray absorption with intensity has been observed for photon energies below the K-absorption edge and in the intensity range of 1016-1017 W/cm2 for XFEL photons with 1487 eV. At higher intensities, a transition from RSA to saturable absorption (SA) is predicted; thus, the x-ray absorption decreases with intensity above a threshold value. For XFEL photon energies of 1501 eV and 1515 eV, the transition from RSA to SA occurs at XFEL intensities between 1017-1018 W/cm2. Electron temperatures are predicted to be in the range of 30-50 eV for the given experimental conditions. Detailed population kinetics of the charge states explains the intensity-dependent absorption of x-ray photons and the fast modulation of XFEL pulses for both RSA and SA.

One-body density matrix and the momentum density in 4He and 3He

International Nuclear Information System (INIS)

Whitlock, P.A.; Panoff, R.M.

1984-01-01

The one-body density matrix and the momentum density for liquid and solid 4 He, determined from Green's Function Monte Carlo calculations using the HFDHE2 pair potential, are described. Values for the condensate fraction and the kinetic energy derived from these calculations are given and compared to recent experimental results. Preliminary results from variational Monte Carlo calculations on n(r) and n(k) for liquid 3 He are also reported

Applications of high order harmonic radiation to UVX-solids interaction: high excitation density in electronic relaxation dynamics and surface damaging

International Nuclear Information System (INIS)

De Grazia, M.

2007-12-01

The new sources of radiation in the extreme-UV (X-UV: 10-100 nm), which deliver spatially coherent, ultra-short and intense pulses, allow studying high flux processes and ultra-fast dynamics in various domains. The thesis work presents two applications of the high-order laser harmonics (HH) to solid state physics. In Part I, we describe the optimization of the harmonic for studies of X-UV/solids interaction. In Part II, we investigate effects of high excitation density in the dynamics of electron relaxation in dielectric scintillator crystals - tungstates and fluorides, using time-resolved luminescence spectroscopy. Quenching of luminescence at short time gives evidence of the competition between radiative and non-radiative recombination of self-trapped excitons (STE). The non-radiative channel is identified to mutual interaction of STE at high excitation density. In Part III, we study the X-UV induced damage mechanism in various materials, either conductor (amorphous carbon) or insulators (organic polymers, e.g., PMMA). In PMMA-Plexiglas, in the desorption regime (0.2 mJ/cm 2 , i.e., below damage threshold), the surface modifications reflect X-UV induced photochemical processes that are tentatively identified, as a function of dose: at low dose, polymer chain scission followed by the blow-up of the volatile, low-molecular fragments leads to crater formation; at high dose, cross-linking in the near-surface layer of remaining material leads to surface hardening. These promising results have great perspectives considering the performances already attained and planned in the next future in the development of the harmonic sources. (author)

Momentum density of hcp and liquid helium-4 by inelastic neutron scattering

International Nuclear Information System (INIS)

Hilleke, R.O.

1983-01-01

A measurement of the momentum density in hcp and liquid 4 He by inelastic neutron scattering is reported. Using the Low Resolution Medium Energy Chopper Spectrometer at the Intense Pulsed Neutron Source at Argonne National Laboratory, momentum transfers in the range 12 to 22.5 A -1 were attained. At these momentum transfers, the momentum density of the sample is related to the dynamic structure factor by the impulse approximation. The measured momentum distribution is Gaussian and the kinetic energy is larger than proposed by existing theories. Data were taken on two solid samples, the first was a 19.45 cm 3 /mole hcp solid, the second was 18.20 cm 3 /mole; both solid samples were maintained at 1.70 K during data collection. Data were also taken on a liquid sample with a molar volume of 18.20 cm 3 /mole at 4.00 K. At 1.70 K the two solid samples are essentially in their ground states so that the measurement is of the ground state momentum density. The liquid sample was included to see if the difference between the liquid and solid momentum density at the same molar volume was observable

Effects of convection and density difference on contact melting around a cylinder

International Nuclear Information System (INIS)

Zhao Yuansong; Chen Wenzhen; Sun Fengrui

2010-01-01

Contact melting around a horizontal cylindrical heat source is investigated theoretically. Considering the convection and solid-liquid density difference, the expression of melting velocity is obtained by solving the dominant equations of the molten layer. The effects of convection and density difference on the contact melting are analyzed and discussed. It is found that convection hinders the heat transfer from the heat source to solid phase change material (PCM) across the molten layer, and smaller melting velocity will be obtained while considering solid-liquid density difference. The comparison of the result in this paper with those of previous study shows the validity of the analytical mode established.

Degradation of solid oxide cells during co-electrolysis of steam and carbon dioxide at high current densities

DEFF Research Database (Denmark)

Tao, Youkun; Ebbesen, Sune Dalgaard; Mogensen, Mogens Bjerg

2016-01-01

and ∼15 μm LSM–YSZ oxygen electrode. The gas conversion was 45% at −1.5 A cm−2 and 60% at −2.0 A cm−2, and the operating durations were up to 700 h. The detailed electrochemical analysis revealed significant increase of the ohmic resistance, oxide ion transport resistance in the Ni–YSZ composite......In this work, the durability of Ni–YSZ based solid oxide cells was investigated during co-electrolysis of steam and carbon dioxide (45% H2O + 45% CO2 + 10% H2) at current density of −1.5 or −2.0 A cm−2. The cell consists of ∼300 μm Ni–YSZ support, ∼10 μm Ni–YSZ electrode, ∼10 μm YSZ electrolyte...

High energy density matter issues related to future circular collider. Simulations of full beam impact with a solid copper cylindrical target

Energy Technology Data Exchange (ETDEWEB)

Tahir, N.A. [GSI Helmholtzzentrum fuer Schwerionenforschung, Darmstadt (Germany); Burkart, F.; Schmidt, R.; Wollmann, D. [CERN-AB, Geneva (Switzerland); Shutov, A. [Institute of Problems of Chemical Physics, Chernogolovka (Russian Federation); Piriz, A.R. [E.T.S.I. Industrials, University of Castilla-La Mancha, Ciudad Real (Spain)

2017-11-15

This paper presents numerical simulations of the thermodynamic and hydrodynamic response of a solid copper cylindrical target that is subjected to the full impact of one future circular collider (FCC) ultra-relativistic proton beam. The target is facially irradiated so that the beam axis coincides with the cylinder axis. The simulations have been carried out employing an energy deposition code, FLUKA, and a 2D hydrodynamic code, BIG2, iteratively. The simulations show that, although the static range of a single FCC proton and its shower in solid copper is ∝1.5 m, the full beam may penetrate up to 350 m into the target as a result of hydrodynamic tunnelling. Moreover, simulations also show that a major part of the target is converted into high energy density (HED) matter, including warm dense matter (WDM) and strongly coupled plasma. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Factors affecting the density of Brassica napus seeds

NARCIS (Netherlands)

Young, L.; Jalink, H.; Denkert, R.; Reaney, M.

2006-01-01

Brassica napus seed is composed of low density oil (0.92 g.cm(-3)) and higher density solids (1.3-1.45 g.cm(-3)). Seed buoyant density may potentially be used to determine seed oil content and to separate seeds with different oil contents, however, we have found that seeds with the lowest buoyant

High Reversibility of Soft Electrode Materials in All-solid-state Batteries

Directory of Open Access Journals (Sweden)

Atsushi eSakuda

2016-05-01

Full Text Available All-solid-state batteries using inorganic solid electrolytes (SEs are considered to be ideal batteries for electric vehicles (EVs and plug-in hybrid electric vehicles (PHEVs because they are potentially safer than conventional lithium-ion batteries (LIBs. In addition, all-solid-state batteries are expected to have long battery lives owing to the inhibition of chemical side reactions because only lithium ions move through the typically used inorganic SEs. The development of high-energy (more than 300 Wh kg-1 secondary batteries has been eagerly anticipated for years. The application of high-capacity electrode active materials is essential for fabricating such batteries. Recently, we proposed metal polysulfides as new electrode materials. These materials show higher conductivity and density than sulfur, which is advantageous for fabricating batteries with relatively higher energy density. Lithium niobium sulfides, such as Li3NbS4, have relatively high density, conductivity, and rate capability among metal polysulfide materials, and batteries with these materials have capacities high enough to potentially exceed the gravimetric energy density of conventional LIBs.Favorable solid-solid contact between the electrode and electrolyte particles is a key factor for fabricating high performance all-solid-state batteries. Conventional oxide-based positive electrode materials tend to be given rise to cracks during fabrication and/or charge-discharge processes. Here we report all-solid-state cells using lithium niobium sulfide as a positive electrode material, where favorable solid-solid contact was established by using lithium sulfide electrode materials because of their high processability. Cracks were barely observed in the electrode particles in the all-solid-state cells before or after charging and discharging with a high capacity of approx. 400 mAh g-1, suggesting that the lithium niobium sulfide electrode charged and discharged without experiencing

Double Lacunary Density and Some Inclusion Results in Locally Solid Riesz Spaces

Directory of Open Access Journals (Sweden)

S. A. Mohiuddine

2013-01-01

Full Text Available We define the notions of double statistically convergent and double lacunary statistically convergent sequences in locally solid Riesz space and establish some inclusion relations between them. We also prove an extension of a decomposition theorem in this setup. Further, we introduce the concepts of double θ-summable and double statistically lacunary summable in locally solid Riesz space and establish a relationship between these notions.

Atomistic Modeling of the Fluid-Solid Interface in Simple Fluids

Science.gov (United States)

Hadjiconstantinou, Nicolas; Wang, Gerald

2017-11-01

Fluids can exhibit pronounced structuring effects near a solid boundary, typically manifested in a layered structure that has been extensively shown to directly affect transport across the interface. We present and discuss several results from molecular-mechanical modeling and molecular-dynamics (MD) simulations aimed at characterizing the structure of the first fluid layer directly adjacent to the solid. We identify a new dimensionless group - termed the Wall number - which characterizes the degree of fluid layering, by comparing the competing effects of wall-fluid interaction and thermal energy. We find that in the layering regime, several key features of the first layer layer - including its distance from the solid, its width, and its areal density - can be described using mean-field-energy arguments, as well as asymptotic analysis of the Nernst-Planck equation. For dense fluids, the areal density and the width of the first layer can be related to the bulk fluid density using a simple scaling relation. MD simulations show that these results are broadly applicable and robust to the presence of a second confining solid boundary, different choices of wall structure and thermalization, strengths of fluid-solid interaction, and wall geometries.

High Reversibility of “Soft” Electrode Materials in All-Solid-State Batteries

Energy Technology Data Exchange (ETDEWEB)

Sakuda, Atsushi, E-mail: a.sakuda@aist.go.jp; Takeuchi, Tomonari, E-mail: a.sakuda@aist.go.jp; Shikano, Masahiro; Sakaebe, Hikari; Kobayashi, Hironori [Department of Energy and Environment, Research Institute for Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda (Japan)

2016-05-10

All-solid-state batteries using inorganic solid electrolytes (SEs) are considered to be ideal batteries for electric vehicles and plug-in hybrid electric vehicles because they are potentially safer than conventional lithium-ion batteries (LIBs). In addition, all-solid-state batteries are expected to have long battery life owing to the inhibition of chemical side reactions because only lithium ions move through the typically used inorganic SEs. The development of high-energy density (more than 300 Wh kg{sup −1}) secondary batteries has been eagerly anticipated for years. The application of high-capacity electrode active materials is essential for fabricating such batteries. Recently, we proposed metal polysulfides as new electrode materials. These materials show higher conductivity and density than sulfur, which is advantageous for fabricating batteries with relatively higher energy density. Lithium niobium sulfides, such as Li{sub 3}NbS{sub 4}, have relatively high density, conductivity, and rate capability among metal polysulfide materials, and batteries with these materials have capacities high enough to potentially exceed the gravimetric-energy density of conventional LIBs. Favorable solid–solid contact between the electrode and electrolyte particles is a key factor for fabricating high performance all-solid-state batteries. Conventional oxide-based positive electrode materials tend to give rise to cracks during fabrication and/or charge–discharge processes. Here, we report all-solid-state cells using lithium niobium sulfide as a positive electrode material, where favorable solid–solid contact was established by using lithium sulfide electrode materials because of their high processability. Cracks were barely observed in the electrode particles in the all-solid-state cells before or after charging and discharging with a high capacity of approximately 400 mAh g{sup −1} suggesting that the lithium niobium sulfide electrode charged and discharged without

High Reversibility of “Soft” Electrode Materials in All-Solid-State Batteries

International Nuclear Information System (INIS)

Sakuda, Atsushi; Takeuchi, Tomonari; Shikano, Masahiro; Sakaebe, Hikari; Kobayashi, Hironori

2016-01-01

All-solid-state batteries using inorganic solid electrolytes (SEs) are considered to be ideal batteries for electric vehicles and plug-in hybrid electric vehicles because they are potentially safer than conventional lithium-ion batteries (LIBs). In addition, all-solid-state batteries are expected to have long battery life owing to the inhibition of chemical side reactions because only lithium ions move through the typically used inorganic SEs. The development of high-energy density (more than 300 Wh kg −1 ) secondary batteries has been eagerly anticipated for years. The application of high-capacity electrode active materials is essential for fabricating such batteries. Recently, we proposed metal polysulfides as new electrode materials. These materials show higher conductivity and density than sulfur, which is advantageous for fabricating batteries with relatively higher energy density. Lithium niobium sulfides, such as Li 3 NbS 4 , have relatively high density, conductivity, and rate capability among metal polysulfide materials, and batteries with these materials have capacities high enough to potentially exceed the gravimetric-energy density of conventional LIBs. Favorable solid–solid contact between the electrode and electrolyte particles is a key factor for fabricating high performance all-solid-state batteries. Conventional oxide-based positive electrode materials tend to give rise to cracks during fabrication and/or charge–discharge processes. Here, we report all-solid-state cells using lithium niobium sulfide as a positive electrode material, where favorable solid–solid contact was established by using lithium sulfide electrode materials because of their high processability. Cracks were barely observed in the electrode particles in the all-solid-state cells before or after charging and discharging with a high capacity of approximately 400 mAh g −1 suggesting that the lithium niobium sulfide electrode charged and discharged without experiencing

Kajian Pemilihan Sumber Mikroorganisme Solid Phase Microbial Fuel Cell (SMFC Berdasarkan Jenis dan Volume Sampah, Power Density dan Efisiensi Penurunan COD

Directory of Open Access Journals (Sweden)

Ganjar Samudro

2017-06-01

Full Text Available Mikroorganisme merupakan salah satu komponen penting dalam proses Solid Phase Microbial Fuel Cell (SMFC untuk degradasi bahan organik dan transfer elektron. Pemilihan sumber mikroorganisme menjadi metode yang paling sederhana untuk dikaji sebagai informasi awal ketersediaan dan identifikasi jenis mikroorganisme yang mendukung proses SMFC. Tujuan kajian ini adalah untuk memilih sumber mikroorganisme tanah, septic tank dan sedimen sungai yang tepat digunakan dalam proses SMFC berdasarkan jenis dan volume sampah, power density, dan efisiensi penurunan COD. Kajian ini didasarkan pada hasil penelitian menggunakan reaktor SMFC tipe single chamber microbial fuel cell dengan variabel jenis dan volume sampah , serta sumber mikroorganisme. Metode perbandingan secara kuantitatif dilakukan berdasarkan kecenderungan nilai power density dan efisiensi penurunan COD tertinggi di antara jenis dan volume sampah kantin, dedaunan dan komposit kantin-dedaunan. Hasil yang didapatkan adalah sumber mikroorganisme tanah dan sedimen sungai tepat digunakan untuk volume sampah 1/3 dan 2/3 dari volume reaktor, sedangkan sumber mikroorganisme septic tank tepat digunakan untuk volume sampah 1/3 dan 1/2 dari volume reaktor. Sumber mikroorganisme dari septic tank menunjukkan kinerja power density dan efisiensi penurunan COD yang lebih rendah dibandingkan sumber mikroorganisme tanah dan sedimen sungai.

Molecular mechanics and structure of the fluid-solid interface in simple fluids

Science.gov (United States)

Wang, Gerald J.; Hadjiconstantinou, Nicolas G.

2017-09-01

Near a fluid-solid interface, the fluid spatial density profile is highly nonuniform at the molecular scale. This nonuniformity can have profound effects on the dynamical behavior of the fluid and has been shown to play an especially important role when modeling a wide variety of nanoscale heat and momentum transfer phenomena. We use molecular-mechanics arguments and molecular-dynamics (MD) simulations to develop a better understanding of the structure of the first fluid layer directly adjacent to the solid in the layering regime, as delineated by a nondimensional number that compares the effects of wall-fluid interaction to thermal energy. Using asymptotic analysis of the Nernst-Planck equation, we show that features of the fluid density profile close to the wall, such as the areal density of the first layer ΣFL (defined as the number of atoms in this layer per unit of fluid-solid interfacial area), can be expressed as polynomial functions of the fluid average density ρave. This is found to be in agreement with MD simulations, which also show that the width of the first layer hFL is a linear function of the average density and only a weak function of the temperature T . These results can be combined to show that, for system average densities corresponding to a dense fluid (ρave≥0.7 ), the ratio C ≡ΣFLρavehFL, representing a density enhancement with respect to the bulk fluid, depends only weakly on temperature and is essentially independent of density. Further MD simulations suggest that the above results, nominally valid for large systems (solid in contact with semi-infinite fluid), also describe fluid-solid interfaces under considerable nanoconfinement, provided ρave is appropriately defined.

Rayleigh-Taylor instability in accelerated elastic-solid slabs

Science.gov (United States)

Piriz, S. A.; Piriz, A. R.; Tahir, N. A.

2017-12-01

We develop the linear theory for the asymptotic growth of the incompressible Rayleigh-Taylor instability of an accelerated solid slab of density ρ2, shear modulus G , and thickness h , placed over a semi-infinite ideal fluid of density ρ110.1007/s000330050121] to arbitrary values of AT and unveil the singular feature of an instability threshold below which the slab is stable for any perturbation wavelength. As a consequence, an accelerated elastic-solid slab is stable if ρ2g h /G ≤2 (1 -AT) /AT .

Lithium-Based High Energy Density Flow Batteries

Science.gov (United States)

Bugga, Ratnakumar V. (Inventor); West, William C. (Inventor); Kindler, Andrew (Inventor); Smart, Marshall C. (Inventor)

2014-01-01

Systems and methods in accordance with embodiments of the invention implement a lithium-based high energy density flow battery. In one embodiment, a lithium-based high energy density flow battery includes a first anodic conductive solution that includes a lithium polyaromatic hydrocarbon complex dissolved in a solvent, a second cathodic conductive solution that includes a cathodic complex dissolved in a solvent, a solid lithium ion conductor disposed so as to separate the first solution from the second solution, such that the first conductive solution, the second conductive solution, and the solid lithium ionic conductor define a circuit, where when the circuit is closed, lithium from the lithium polyaromatic hydrocarbon complex in the first conductive solution dissociates from the lithium polyaromatic hydrocarbon complex, migrates through the solid lithium ionic conductor, and associates with the cathodic complex of the second conductive solution, and a current is generated.

Solid on liquid deposition, a review of technological solutions

OpenAIRE

Homsy, Alexandra; Laux, Edith; Jeandupeux, Laure; Charmet, Jérôme; Bitterli, Roland; Botta, Chiara; Rebetez, Yves; Banakh, Oksana; Keppner, Herbert

2015-01-01

Solid-on-liquid deposition (SOLID) techniques are of great interest to the MEMS and NEMS (Micro- and Nano Electro Mechanical Systems) community because of potential applications in biomedical engineering, on-chip liquid trapping, tunable micro-lenses, and replacements of gate oxides. However, depositing solids on liquid with subsequent hermetic sealing is difficult because liquids tend to have a lower density than solids. Furthermore, current systems seen in nature lack thermal, mechanical or...

Effects of Sludge Particle Size and Density on Hanford Waste Processing

International Nuclear Information System (INIS)

Poloski, Adam P.; Wells, Beric E.; Mahoney, Lenna A.; Daniel, Richard C.; Tingey, Joel M.; Cooley, Scott K.

2008-01-01

The U.S. Department of Energy Office of River Protection's Waste Treatment and Immobilization Plant (WTP) will process and treat radioactive waste that is stored in tanks at the Hanford Site in southeastern Washington State. Piping and pumps have been selected to transport the high-level waste (HLW) slurries in the WTP. Pipeline critical-velocity calculations for these systems require the input of a bounding particle size and density. Various approaches based on statistical analyses have been used in the past to provide an estimate of this bounding size and density. In this paper, representative particle size and density distributions (PSDDs) of Hanford waste insoluble solids have been developed based on a new approach that relates measured particle-size distributions (PSDs) to solid-phase compounds. This work was achieved through extensive review of available Hanford waste PSDs and solid-phase compound data. Composite PSDs representing the waste in up to 19 Hanford waste tanks were developed, and the insoluble solid-phase compounds for the 177 Hanford waste tanks, their relative fractions, crystal densities, and particle size and shape were developed. With such a large combination of particle sizes and particle densities, a Monte Carlo simulation approach was used to model the PSDDs. Further detail was added by including an agglomeration of these compounds where the agglomerate density was modeled with a fractal dimension relation. The Monte Carlo simulations were constrained to hold the following relationships: (1) the composite PSDs are reproduced, (2) the solid-phase compound mass fractions are reproduced, (3) the expected in situ bulk-solids density is qualitatively reproduced, and (4) a representative fraction of the sludge volume comprising agglomerates is qualitatively reproduced to typical Hanford waste values. Four PSDDs were developed and evaluated. These four PSDD scenarios correspond to permutations where the master PSD was sonicated or not

Culture and Density Effects on Tree Quality in Midrotation Non-Thinned Loblolly Pine Plantations

Directory of Open Access Journals (Sweden)

P. Corey Green

2018-02-01

Full Text Available Six non-thinned loblolly pine (Pinus taeda L. culture × density study sites in the Piedmont and Upper Coastal Plain of the Southeast U.S. were used to examine the effects of two cultural intensities and three planting densities on solid wood potential as well as the proportion and position of product-defining defects (forks, crooks, broken tops. A tree quality index (TQI was used to grade stems for solid wood potential. The results show that an operational management regime exhibited a higher proportion of trees with solid wood product potential than did a very intensive management regime. Trees subject to operational management exhibited product-defining defects higher on the stem; however, the proportion of stems with defects was not significantly different from the intensive management. Planting densities of 741, 1482, and 2223 trees per hectare (TPH exhibited a relatively narrow range of the proportion of trees with solid wood product potential that were not significantly different. Density did not have a significant effect on the heights of the product-defining defects. These results show that management intensity and less so planting density, affect the solid wood product potential indicators evaluated and should be considered when making management decisions.

Density functional theory and multiscale materials modeling

Indian Academy of Sciences (India)

One of the vital ingredients in the theoretical tools useful in materials modeling at all the length scales of interest is the concept of density. In the microscopic length scale, it is the electron density that has played a major role in providing a deeper understanding of chemical binding in atoms, molecules and solids.

Density of states of colloidal glasses and supercooled liquids

NARCIS (Netherlands)

Ghosh, A.; Mari, R.; Chikkadi, V.; Schall, P.; Kurchan, J.; Bonn, D.

2010-01-01

The glass transition is perhaps the greatest unsolved problem in condensed matter physics: the main question is how to reconcile the liquid-like structure with solid-like mechanical properties. In solids, structure and mechanics are related directly through the vibrational density of states of the

The use of perturbation theory in density-functional theory

International Nuclear Information System (INIS)

Goerling, A.

1996-01-01

Perturbation theory with respect to the electron-electron interaction leads to expressions for the exchange and correlation energies and potentials in terms of Kohn-Sham orbitals and Kohn-Sham eigenvalues. An exact open-quote exchange-only close-quote procedure for solids is introduced. Results for several semiconductors are presented. Perturbation theory expansions for the hardness of molecules and the bad gap of solids are given. Density-functional exchange and correlation energies for excited states are defined and a perturbation theory based Kohn-Sham formalism to treat excited states within density-functional theory is introduced

An update on the big bang nucleosynthesis prediction for 7Li: the problem worsens

International Nuclear Information System (INIS)

Cyburt, Richard H; Fields, Brian D; Olive, Keith A

2008-01-01

The lithium problem arises from the significant discrepancy between the primordial 7 Li abundance as predicted by big bang nucleosynthesis (BBN) theory and the Wilkinson Microwave Anisotropy Probe (WMAP) baryon density, and the pre-Galactic lithium abundance inferred from observations of metal-poor (Population II) stars. This problem has loomed for the past decade, with a persistent discrepancy of a factor of 2–3 in 7 Li/H. Recent developments have sharpened all aspects of the Li problem. Namely: (1) BBN theory predictions have sharpened due to new nuclear data; in particular, the uncertainty on the reaction rate for 3 He(α,γ) 7 Be has reduced to 7.4%, nearly a factor of 2 tighter than previous determinations. (2) The WMAP five-year data set now yields a cosmic baryon density with an uncertainty reduced to 2.7%. (3) Observations of metal-poor stars have tested for systematic effects. With these, we now find that the BBN+WMAP predicts 7 Li/H = (5.24 −0.67 +0.71 ) × 10 −10 . The central value represents an increase by 23%, most of which is due to the upward shift in the 3 He(α,γ) 7 Be rate. More significant is the reduction in the 7 Li/H uncertainty by almost a factor of 2, tracking the reduction in the 3 He(α,γ) 7 Be error bar. These changes exacerbate the Li problem; the discrepancy is now a factor 2.4 or 4.2σ (from globular cluster stars) to 4.3 or 5.3σ (from halo field stars). Possible resolutions to the lithium problem are briefly reviewed, and key experimental and astronomical measurements highlighted

Anisotropic dynamic mass density for fluidsolid composites

KAUST Repository

Wu, Ying

2012-10-01

By taking the low frequency limit of multiple-scattering theory, we obtain the dynamic effective mass density of fluidsolid composites with a two-dimensional rectangular lattice structure. The anisotropic mass density can be described by an angle-dependent dipole solution, to the leading-order of solid concentration. The angular dependence vanishes for the square lattice, but at high solid concentrations there is a structure-dependent factor that contributes to the leading-order solution. In all cases, Woods formula is found to be accurately valid for the effective bulk modulus, independent of the structures. Numerical evaluations from the solutions are shown to be in excellent agreement with finite-element simulations. © 2012 Elsevier B.V.

The Dynamic Density Bottle: A Make-and-Take, Guided Inquiry Activity on Density

Science.gov (United States)

Kuntzleman, Thomas S.

2015-01-01

An activity is described wherein students observe dynamic floating and sinking behavior of plastic pieces in various liquids. The liquids and solids are all contained within a plastic bottle; the entire assembly is called a "density bottle". After completing a series of experiments that guides students to think about the relative…

Measurement of x-ray emission and thermal transport in near-solid-density plasmas heated by 130 fs laser pulses

International Nuclear Information System (INIS)

Young, B.K.; Wilson, B.G.; Price, D.F.; Stewart, R.E.

1998-01-01

Near-solid-density plasmas with peak temperatures of 370±50 eV have been generated using a high-contrast (∼10 -7 ), 400 nm, 130 fs laser pulse of intensity 3x10 17 Wcm -2 at the Ultrashort Pulse Laser at Lawrence Livermore National Laboratory. The x-ray-emission spectra from thin tracer layers of germanium, tamped by layers of plastic, were measured as a function of target depth. The results qualitatively agree with calculations based on detailed local thermodynamic equilibrium (LTE) and modified non-LTE spectroscopic opacity models using plasma conditions determined using LASNEX hydrodynamic simulations. No evidence of thermal flux inhibition into the bulk target material was observed. The experiments and detailed simulations are presented. copyright 1998 The American Physical Society

Treatment of Layered Structures Using a Semilocal meta-GGA Density Functional

DEFF Research Database (Denmark)

Madsen, Georg; Ferrighi, Lara; Hammer, Bjørk

2010-01-01

Density functional theory calculations on solids consisting of covalently bonded layers held together by dispersive interactions are presented. Utilizing the kinetic energy density in addition to the density and its gradients gives the meta-generalized gradient approximation (MGGA) M06-L enough...

Ternary Amides Containing Transition Metals for Hydrogen Storage: A Case Study with Alkali Metal Amidozincates.

Science.gov (United States)

Cao, Hujun; Richter, Theresia M M; Pistidda, Claudio; Chaudhary, Anna-Lisa; Santoru, Antonio; Gizer, Gökhan; Niewa, Rainer; Chen, Ping; Klassen, Thomas; Dornheim, Martin

2015-11-01

The alkali metal amidozincates Li4 [Zn(NH2)4](NH2)2 and K2[Zn(NH2)4] were, to the best of our knowledge, studied for the first time as hydrogen storage media. Compared with the LiNH2-2 LiH system, both Li4 [Zn(NH2)4](NH2)2-12 LiH and K2[Zn(NH2)4]-8 LiH systems showed improved rehydrogenation performance, especially K2[Zn(NH2)4]-8 LiH, which can be fully hydrogenated within 30 s at approximately 230 °C. The absorption properties are stable upon cycling. This work shows that ternary amides containing transition metals have great potential as hydrogen storage materials. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Density Functional Calculations of Solid State Heats of Formation

National Research Council Canada - National Science Library

Politzer, Peter

1999-01-01

It is now feasible to compute quite accurate gas phase heats of formation for relatively small molecules by means of ab initio or density functional techniques and one of several possible approaches...

Morphology and linear-elastic moduli of random network solids.

Science.gov (United States)

Nachtrab, Susan; Kapfer, Sebastian C; Arns, Christoph H; Madadi, Mahyar; Mecke, Klaus; Schröder-Turk, Gerd E

2011-06-17

The effective linear-elastic moduli of disordered network solids are analyzed by voxel-based finite element calculations. We analyze network solids given by Poisson-Voronoi processes and by the structure of collagen fiber networks imaged by confocal microscopy. The solid volume fraction ϕ is varied by adjusting the fiber radius, while keeping the structural mesh or pore size of the underlying network fixed. For intermediate ϕ, the bulk and shear modulus are approximated by empirical power-laws K(phi)proptophin and G(phi)proptophim with n≈1.4 and m≈1.7. The exponents for the collagen and the Poisson-Voronoi network solids are similar, and are close to the values n=1.22 and m=2.11 found in a previous voxel-based finite element study of Poisson-Voronoi systems with different boundary conditions. However, the exponents of these empirical power-laws are at odds with the analytic values of n=1 and m=2, valid for low-density cellular structures in the limit of thin beams. We propose a functional form for K(ϕ) that models the cross-over from a power-law at low densities to a porous solid at high densities; a fit of the data to this functional form yields the asymptotic exponent n≈1.00, as expected. Further, both the intensity of the Poisson-Voronoi process and the collagen concentration in the samples, both of which alter the typical pore or mesh size, affect the effective moduli only by the resulting change of the solid volume fraction. These findings suggest that a network solid with the structure of the collagen networks can be modeled in quantitative agreement by a Poisson-Voronoi process. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Thermal Cracking of Low Density Polyethylene (LDPE) Waste into ...

African Journals Online (AJOL)

Waste low density polyethylene film (table water sachets) was converted into solid, liquid oil and gaseous products by thermal process in a self- designed stainless steel laboratory reactor. The waste polymer was completely pyrolized within the temperature range of 474 – 520°C and 2hours reaction time. The solid residue ...

A development of solid oxide fuel cell technology

Energy Technology Data Exchange (ETDEWEB)

Lim, Hee Chun; Lee, Chang Woo [Korea Electric Power Corp. (KEPCO), Taejon (Korea, Republic of). Research Center; Kim, Kwy Youl; Yoon, Moon Soo; Kim, Ho Ki; Kim, Young Sik; Mun, Sung In; Eom, Sung Wuk [Korea Electrotechnology Research Inst., Changwon (Korea, Republic of)

1996-12-31

Solid oxide fuel cell which was consisted of ceramics has high power density and is very simple in shape. The project named A development of SOFC(Solid Oxide Fuel Cell) technology is to develop the unit cell fabrication processing and to evaluate the unit cell of solid oxide full cell. In this project, a manufacturing process of cathode by citrate method and polymeric precursor methods were established. By using tape casting method, high density thin electrolyte was manufactured and has high performance. Unit cell composed with La{sub 17}Sr{sub 13}Mn{sub 3} as cathode, 8YSZ electrolyte and 50% NiYSZ anode had a performance of O.85 W/cm{sup 2} and recorded 510 hours operation time. On the basis of these results. 100 cm{sup 2} class unit cell will be fabricated and tests in next program (author). 59 refs., 120 figs.

A development of solid oxide fuel cell technology

Energy Technology Data Exchange (ETDEWEB)

Lim, Hee Chun; Lee, Chang Woo [Korea Electric Power Corp. (KEPCO), Taejon (Korea, Republic of). Research Center; Kim, Kwy Youl; Yoon, Moon Soo; Kim, Ho Ki; Kim, Young Sik; Mun, Sung In; Eom, Sung Wuk [Korea Electrotechnology Research Inst., Changwon (Korea, Republic of)

1995-12-31

Solid oxide fuel cell which was consisted of ceramics has high power density and is very simple in shape. The project named A development of SOFC(Solid Oxide Fuel Cell) technology is to develop the unit cell fabrication processing and to evaluate the unit cell of solid oxide full cell. In this project, a manufacturing process of cathode by citrate method and polymeric precursor methods were established. By using tape casting method, high density thin electrolyte was manufactured and has high performance. Unit cell composed with La{sub 17}Sr{sub 13}Mn{sub 3} as cathode, 8YSZ electrolyte and 50% NiYSZ anode had a performance of O.85 W/cm{sup 2} and recorded 510 hours operation time. On the basis of these results. 100 cm{sup 2} class unit cell will be fabricated and tests in next program (author). 59 refs., 120 figs.

Density of biogas digestate depending on temperature and composition.

Science.gov (United States)

Gerber, Mandy; Schneider, Nico

2015-09-01

Density is one of the most important physical properties of biogas digestate to ensure an optimal dimensioning and a precise design of biogas plant components like stirring devices, pumps and heat exchangers. In this study the density of biogas digestates with different compositions was measured using pycnometers at ambient pressure in a temperature range from 293.15 to 313.15K. The biogas digestates were taken from semi-continuous experiments, in which the marine microalga Nannochloropsis salina, corn silage and a mixture of both were used as feedstocks. The results show an increase of density with increasing total solid content and a decrease with increasing temperature. Three equations to calculate the density of biogas digestate were set up depending on temperature as well as on the total solid content, organic composition and elemental composition, respectively. All correlations show a relative deviation below 1% compared to experimental data. Copyright © 2015. Published by Elsevier Ltd.

Application of London-type dispersion corrections to the solid-state density functional theory simulation of the terahertz spectra of crystalline pharmaceuticals.

Science.gov (United States)

King, Matthew D; Buchanan, William D; Korter, Timothy M

2011-03-14

The effects of applying an empirical dispersion correction to solid-state density functional theory methods were evaluated in the simulation of the crystal structure and low-frequency (10 to 90 cm(-1)) terahertz spectrum of the non-steroidal anti-inflammatory drug, naproxen. The naproxen molecular crystal is bound largely by weak London force interactions, as well as by more prominent interactions such as hydrogen bonding, and thus serves as a good model for the assessment of the pair-wise dispersion correction term in systems influenced by intermolecular interactions of various strengths. Modifications to the dispersion parameters were tested in both fully optimized unit cell dimensions and those determined by X-ray crystallography, with subsequent simulations of the THz spectrum being performed. Use of the unmodified PBE density functional leads to an unrealistic expansion of the unit cell volume and the poor representation of the THz spectrum. Inclusion of a modified dispersion correction enabled a high-quality simulation of the THz spectrum and crystal structure of naproxen to be achieved without the need for artificially constraining the unit cell dimensions.

Solid-state, triboelectrostatic and dissolution characteristics of spray-dried piroxicam-glucosamine solid dispersions.

Science.gov (United States)

Adebisi, Adeola O; Kaialy, Waseem; Hussain, Tariq; Al-Hamidi, Hiba; Nokhodchi, Ali; Conway, Barbara R; Asare-Addo, Kofi

2016-10-01

This work explores the use of both spray drying and d-glucosamine HCl (GLU) as a hydrophilic carrier to improve the dissolution rate of piroxicam (PXM) whilst investigating the electrostatic charges associated with the spray drying process. Spray dried PXM:GLU solid dispersions were prepared and characterised (XRPD, DSC, SEM). Dissolution and triboelectric charging were also conducted. The results showed that the spray dried PXM alone, without GLU produced some PXM form II (DSC results) with no enhancement in solubility relative to that of the parent PXM. XRPD results also showed the spray drying process to decrease the crystallinity of GLU and solid dispersions produced. The presence of GLU improved the dissolution rate of PXM. Spray dried PXM: GLU at a ratio of 2:1 had the most improved dissolution. The spray drying process generally yielded PXM-GLU spherical particles of around 2.5μm which may have contributed to the improved dissolution. PXM showed a higher tendency for charging in comparison to the carrier GLU (-3.8 versus 0.5nC/g for untreated material and -7.5 versus 3.1nC/g for spray dried materials). Spray dried PXM and spray dried GLU demonstrated higher charge densities than untreated PXM and untreated GLU, respectively. Regardless of PXM:GLU ratio, all spray dried PXM:GLU solid dispersions showed a negligible charge density (net-CMR: 0.1-0.3nC/g). Spray drying of PXM:GLU solid dispersions can be used to produce formulation powders with practically no charge and thereby improving handling as well as dissolution behaviour of PXM. Copyright © 2016 Elsevier B.V. All rights reserved.

Energy and pressure requirements for compression of swine solid fraction compost

Directory of Open Access Journals (Sweden)

Niccolò Pampuro

2013-09-01

Full Text Available The excessive amount of pig slurry spread on soil has contributed to nitrate water pollution both in surface and in ground waters, especially in areas classified as vulnerable zones to nitrate in accordance with European Regulation (91/676/CEE. Several techniques have been developed to manage livestock slurries as cheaply and conveniently as possible and to reduce potential risks of environmental pollution. Among these techniques, solid-liquid separation of slurry is a common practice in Italy. The liquid fraction can be used for irrigation and the solid fraction, after aerobic stabilization, produces an organic compost rich in humic substances. However, compost derived from swine solid fraction is a low density material (bulk density less than 500 kgm–3. This makes it costly to transport composted swine solid fraction from production sites to areas where it could be effectively utilized for value-added applications such as in soil fertilization. Densification is one possible way to enhance the storage and transportation of the compost. This study therefore investigates the effect of pressure (20- 110 MPa and pressure application time (5-120 s on the compaction characteristics of compost derived from swine solid fraction. Two different types of material have been used: composted swine solid fraction derived from mechanical separation and compost obtained by mixing the first material with wood chips. Results obtained showed that both the pressure applied and the pressure application time significantly affect the density of the compacted samples; while the specific compression energy is significantly affected only by the pressure. Best predictor equations were developed to predict compact density and the specific compression energy required by the densification process. The specific compression energy values based on the results from this study (6-32 kJkg–1 were significantly lower than the specific energy required to manufacture pellets from

Prediction of changes in important physical parameters during composting of separated animal slurry solid fractions.

Science.gov (United States)

Chowdhury, Md Albarune; de Neergaard, Andreas; Jensen, Lars Stoumann

2014-01-01

Solid-liquid separation of animal slurry, with solid fractions used for composting, has gained interest recently. However, efficient composting of separated animal slurry solid fractions (SSFs) requires a better understanding of the process dynamics in terms of important physical parameters and their interacting physical relationships in the composting matrix. Here we monitored moisture content, bulk density, particle density and air-filled porosity (AFP) during composting of SSF collected from four commercially available solid-liquid separators. Composting was performed in laboratory-scale reactors for 30 days (d) under forced aeration and measurements were conducted on the solid samples at the beginning of composting and at 10-d intervals during composting. The results suggest that differences in initial physical properties of SSF influence the development of compost maximum temperatures (40-70 degreeC). Depending on SSF, total wet mass and volume losses (expressed as % of initial value) were up to 37% and 34%, respectively. After 30 d of composting, relative losses of total solids varied from 17.9% to 21.7% and of volatile solids (VS) from 21.3% to 27.5%, depending on SSF. VS losses in all composts showed different dynamics as described by the first-order kinetic equation. The estimated component particle density of 1441 kg m-3 for VS and 2625 kg m-3 for fixed solids can be used to improve estimates of AFP for SSF within the range tested. The linear relationship between wet bulk density and AFP reported by previous researchers held true for SSF.

High Energy Density Physics and Exotic Acceleration Schemes

International Nuclear Information System (INIS)

Cowan, T.; Colby, E.

2005-01-01

The High Energy Density and Exotic Acceleration working group took as our goal to reach beyond the community of plasma accelerator research with its applications to high energy physics, to promote exchange with other disciplines which are challenged by related and demanding beam physics issues. The scope of the group was to cover particle acceleration and beam transport that, unlike other groups at AAC, are not mediated by plasmas or by electromagnetic structures. At this Workshop, we saw an impressive advancement from years past in the area of Vacuum Acceleration, for example with the LEAP experiment at Stanford. And we saw an influx of exciting new beam physics topics involving particle propagation inside of solid-density plasmas or at extremely high charge density, particularly in the areas of laser acceleration of ions, and extreme beams for fusion energy research, including Heavy-ion Inertial Fusion beam physics. One example of the importance and extreme nature of beam physics in HED research is the requirement in the Fast Ignitor scheme of inertial fusion to heat a compressed DT fusion pellet to keV temperatures by injection of laser-driven electron or ion beams of giga-Amp current. Even in modest experiments presently being performed on the laser-acceleration of ions from solids, mega-amp currents of MeV electrons must be transported through solid foils, requiring almost complete return current neutralization, and giving rise to a wide variety of beam-plasma instabilities. As keynote talks our group promoted Ion Acceleration (plenary talk by A. MacKinnon), which historically has grown out of inertial fusion research, and HIF Accelerator Research (invited talk by A. Friedman), which will require impressive advancements in space-charge-limited ion beam physics and in understanding the generation and transport of neutralized ion beams. A unifying aspect of High Energy Density applications was the physics of particle beams inside of solids, which is proving to

High-Density Near-Field Optical Disc Recording

Science.gov (United States)

Shinoda, Masataka; Saito, Kimihiro; Ishimoto, Tsutomu; Kondo, Takao; Nakaoki, Ariyoshi; Ide, Naoki; Furuki, Motohiro; Takeda, Minoru; Akiyama, Yuji; Shimouma, Takashi; Yamamoto, Masanobu

2005-05-01

We developed a high-density near-field optical recording disc system using a solid immersion lens. The near-field optical pick-up consists of a solid immersion lens with a numerical aperture of 1.84. The laser wavelength for recording is 405 nm. In order to realize the near-field optical recording disc, we used a phase-change recording media and a molded polycarbonate substrate. A clear eye pattern of 112 GB capacity with 160 nm track pitch and 50 nm bit length was observed. The equivalent areal density is 80.6 Gbit/in2. The bottom bit error rate of 3 tracks-write was 4.5× 10-5. The readout power margin and the recording power margin were ± 30.4% and ± 11.2%, respectively.

Energy density of a dissipative polarizable solid by a Lagrangean formalism

International Nuclear Information System (INIS)

Englman, R.; Yahalom, A.

2003-01-01

A Lagrangean for the dynamics of an electromagnetic field in a dispersive and dissipative material is constructed (adapting some ideas by Bekenstein and Hannay) and an expression for the energy density that is positive is obtained from it. The expression contains extra (sink) degrees of freedom that represent dissipating modes. In simplified cases the sink modes can be eliminated to yield an energy density expression in terms of the electromagnetic fields, the polarization and the magnetization only, but which contains parameters associated with the sink modes. The method of adding extra modes can be used to set up a Lagrangean formalism for dissipative systems in general, such that will reinstate time-translation invariance and will yield a unique energy density

Local density approximations for relativistic exchange energies

International Nuclear Information System (INIS)

MacDonald, A.H.

1986-01-01

The use of local density approximations to approximate exchange interactions in relativistic electron systems is reviewed. Particular attention is paid to the physical content of these exchange energies by discussing results for the uniform relativistic electron gas from a new point of view. Work on applying these local density approximations in atoms and solids is reviewed and it is concluded that good accuracy is usually possible provided self-interaction corrections are applied. The local density approximations necessary for spin-polarized relativistic systems are discussed and some new results are presented

Rare Earth Borohydrides—Crystal Structures and Thermal Properties

Directory of Open Access Journals (Sweden)

Christoph Frommen

2017-12-01

Full Text Available Rare earth (RE borohydrides have received considerable attention during the past ten years as possible hydrogen storage materials due to their relatively high gravimetric hydrogen density. This review illustrates the rich chemistry, structural diversity and thermal properties of borohydrides containing RE elements. In addition, it highlights the decomposition and rehydrogenation properties of composites containing RE-borohydrides, light-weight metal borohydrides such as LiBH4 and additives such as LiH.

Air-stable n-type colloidal quantum dot solids

KAUST Repository

Ning, Zhijun; Voznyy, Oleksandr; Pan, Jun; Hoogland, Sjoerd H.; Adinolfi, Valerio; Xu, Jixian; Li, Min; Kirmani, Ahmad R.; Sun, Jonpaul; Minor, James C.; Kemp, Kyle W.; Dong, Haopeng; Rollny, Lisa R.; Labelle, André J.; Carey, Graham H.; Sutherland, Brandon R.; Hill, Ian G.; Amassian, Aram; Liu, Huan; Tang, Jiang; Bakr, Osman; Sargent, E. H.

2014-01-01

Colloidal quantum dots (CQDs) offer promise in flexible electronics, light sensing and energy conversion. These applications rely on rectifying junctions that require the creation of high-quality CQD solids that are controllably n-type (electron-rich) or p-type (hole-rich). Unfortunately, n-type semiconductors made using soft matter are notoriously prone to oxidation within minutes of air exposure. Here we report high-performance, air-stable n-type CQD solids. Using density functional theory we identify inorganic passivants that bind strongly to the CQD surface and repel oxidative attack. A materials processing strategy that wards off strong protic attack by polar solvents enabled the synthesis of an air-stable n-type PbS CQD solid. This material was used to build an air-processed inverted quantum junction device, which shows the highest current density from any CQD solar cell and a solar power conversion efficiency as high as 8%. We also feature the n-type CQD solid in the rapid, sensitive, and specific detection of atmospheric NO2. This work paves the way for new families of electronic devices that leverage air-stable quantum-tuned materials. © 2014 Macmillan Publishers Limited. All rights reserved.

Air-stable n-type colloidal quantum dot solids

KAUST Repository

Ning, Zhijun

2014-06-08

Colloidal quantum dots (CQDs) offer promise in flexible electronics, light sensing and energy conversion. These applications rely on rectifying junctions that require the creation of high-quality CQD solids that are controllably n-type (electron-rich) or p-type (hole-rich). Unfortunately, n-type semiconductors made using soft matter are notoriously prone to oxidation within minutes of air exposure. Here we report high-performance, air-stable n-type CQD solids. Using density functional theory we identify inorganic passivants that bind strongly to the CQD surface and repel oxidative attack. A materials processing strategy that wards off strong protic attack by polar solvents enabled the synthesis of an air-stable n-type PbS CQD solid. This material was used to build an air-processed inverted quantum junction device, which shows the highest current density from any CQD solar cell and a solar power conversion efficiency as high as 8%. We also feature the n-type CQD solid in the rapid, sensitive, and specific detection of atmospheric NO2. This work paves the way for new families of electronic devices that leverage air-stable quantum-tuned materials. © 2014 Macmillan Publishers Limited. All rights reserved.

Hybrid passivated colloidal quantum dot solids

KAUST Repository

Ip, Alex

2012-07-29

Colloidal quantum dot (CQD) films allow large-area solution processing and bandgap tuning through the quantum size effect. However, the high ratio of surface area to volume makes CQD films prone to high trap state densities if surfaces are imperfectly passivated, promoting recombination of charge carriers that is detrimental to device performance. Recent advances have replaced the long insulating ligands that enable colloidal stability following synthesis with shorter organic linkers or halide anions, leading to improved passivation and higher packing densities. Although this substitution has been performed using solid-state ligand exchange, a solution-based approach is preferable because it enables increased control over the balance of charges on the surface of the quantum dot, which is essential for eliminating midgap trap states. Furthermore, the solution-based approach leverages recent progress in metal:chalcogen chemistry in the liquid phase. Here, we quantify the density of midgap trap states in CQD solids and show that the performance of CQD-based photovoltaics is now limited by electrong-"hole recombination due to these states. Next, using density functional theory and optoelectronic device modelling, we show that to improve this performance it is essential to bind a suitable ligand to each potential trap site on the surface of the quantum dot. We then develop a robust hybrid passivation scheme that involves introducing halide anions during the end stages of the synthesis process, which can passivate trap sites that are inaccessible to much larger organic ligands. An organic crosslinking strategy is then used to form the film. Finally, we use our hybrid passivated CQD solid to fabricate a solar cell with a certified efficiency of 7.0%, which is a record for a CQD photovoltaic device. © 2012 Macmillan Publishers Limited. All rights reserved.

Hybrid passivated colloidal quantum dot solids

KAUST Repository

Ip, Alex; Thon, Susanna; Hoogland, Sjoerd H.; Voznyy, Oleksandr; Zhitomirsky, David; Debnath, Ratan K.; Levina, Larissa; Rollny, Lisa R.; Carey, Graham H.; Fischer, Armin H.; Kemp, Kyle W.; Kramer, Illan J.; Ning, Zhijun; Labelle, André J.; Chou, Kang Wei; Amassian, Aram; Sargent, E. H.

2012-01-01

Colloidal quantum dot (CQD) films allow large-area solution processing and bandgap tuning through the quantum size effect. However, the high ratio of surface area to volume makes CQD films prone to high trap state densities if surfaces are imperfectly passivated, promoting recombination of charge carriers that is detrimental to device performance. Recent advances have replaced the long insulating ligands that enable colloidal stability following synthesis with shorter organic linkers or halide anions, leading to improved passivation and higher packing densities. Although this substitution has been performed using solid-state ligand exchange, a solution-based approach is preferable because it enables increased control over the balance of charges on the surface of the quantum dot, which is essential for eliminating midgap trap states. Furthermore, the solution-based approach leverages recent progress in metal:chalcogen chemistry in the liquid phase. Here, we quantify the density of midgap trap states in CQD solids and show that the performance of CQD-based photovoltaics is now limited by electrong-"hole recombination due to these states. Next, using density functional theory and optoelectronic device modelling, we show that to improve this performance it is essential to bind a suitable ligand to each potential trap site on the surface of the quantum dot. We then develop a robust hybrid passivation scheme that involves introducing halide anions during the end stages of the synthesis process, which can passivate trap sites that are inaccessible to much larger organic ligands. An organic crosslinking strategy is then used to form the film. Finally, we use our hybrid passivated CQD solid to fabricate a solar cell with a certified efficiency of 7.0%, which is a record for a CQD photovoltaic device. © 2012 Macmillan Publishers Limited. All rights reserved.

Space Shielding Materials for Prometheus Application

Energy Technology Data Exchange (ETDEWEB)

R. Lewis

2006-01-20

At the time of Prometheus program restructuring, shield material and design screening efforts had progressed to the point where a down-selection from approximately eighty-eight materials to a set of five ''primary'' materials was in process. The primary materials were beryllium (Be), boron carbide (B{sub 4}C), tungsten (W), lithium hydride (LiH), and water (H{sub 2}O). The primary materials were judged to be sufficient to design a Prometheus shield--excluding structural and insulating materials, that had not been studied in detail. The foremost preconceptual shield concepts included: (1) a Be/B{sub 4}C/W/LiH shield; (2) a Be/B{sub 4}C/W shield; (3) and a Be/B{sub 4}C/H{sub 2}O shield. Since the shield design and materials studies were still preliminary, alternative materials (e.g., {sup nal}B or {sup 10}B metal) were still being screened, but at a low level of effort. Two competing low mass neutron shielding materials are included in the primary materials due to significant materials uncertainties in both. For LiH, irradiation-induced swelling was the key issue, whereas for H{sub 2}O, containment corrosion without active chemistry control was key, Although detailed design studies are required to accurately estimate the mass of shields based on either hydrogenous material, both are expected to be similar in mass, and lower mass than virtually any alternative. Unlike Be, W, and B{sub 4}C, which are not expected to have restrictive temperature limits, shield temperature limits and design accommodations are likely to be needed for either LiH or H{sub 2}O. The NRPCT focused efforts on understanding swelting of LiH, and observed, from approximately fifty prior irradiation tests, that either casting ar thorough out-gassing should reduce swelling. A potential contributor to LiH swelling appears to be LiOH contamination due to exposure to humid air, that can be eliminated by careful processing. To better understand LiH irradiation performance and

Solid pseudopapillary pancreas tumors. Often neglected

International Nuclear Information System (INIS)

Herrmann, K.A.; Reiser, M.F.; Zech, C.J.; Helmberger, T.; Bruns, C.

2008-01-01

Solid pseudopapillary tumors of the pancreas (SPTP) are rare tumors of the pancreas with low malignancy potential and a very good prognostic outcome after surgery. They typically occur in young women or adolescents and consist of solid, cystic and cystic-hemorrhagic components. Imaging findings in these tumors are characteristic and include a fibrotic capsule with a clear delineation and exhibit solid and cystic-hemorrhagic signal and density characteristics. Calcifications may be present in the periphery of the tumor. The tumor capsule shows contrast enhancement, the solid components in the periphery enhance in the early phase and gradually and inhomogeneously in late phases. MRI is superior to CT and other imaging modalities for characterization of SPTP. Awareness and knowledge of this tumor entity with an excellent prognosis is crucial to guide the patient towards effective, predominantly organ-sparing surgical treatment. (orig.) [de

Results of Characterization and Retrieval Testing on Tank 241-C-110 Heel Solids

Energy Technology Data Exchange (ETDEWEB)

Callaway, William S.

2013-09-30

Nine samples of heel solids from tank 241-C-110 were delivered to the 222-S Laboratory for characterization and dissolution testing. After being drained thoroughly, the sample solids were primarily white to light-brown with minor dark-colored inclusions. The maximum dimension of the majority of the solids was <2 mm; however, numerous pieces of aggregate, microcrystalline, and crystalline solids with maximum dimensions ranging from 5-70 mm were observed. In general, the larger pieces of aggregate solids were strongly cemented. Natrophosphate [Na{sub 7}F(PO{sub 4}){sub 2}°19H{sub 2}O] was the dominant solid phase identified in the heel solids. Results of chemical analyses suggested that 85-87 wt% of the heel solids were the fluoridephosphate double salt. The average bulk density measured for the heel solids was 1.689 g/mL; the reference density of natrophosphate is 1.71 g/mL. Dissolution tests on composite samples indicate that 94 to 97 wt% of the tank 241-C-110 heel solids can be retrieved by dissolution in water. Dissolution and recovery of the soluble components in 1 kg (0.59 L) of the heel solids required the addition of ≈9.5 kg (9.5 L) of water at 15 °C and ≈4.4 kg (4.45 L) of water at 45 °C. Calculations performed using the Environmental Simulation Program indicate that dissolution of the ≈0.86 kg of natrophosphate in each kilogram of the tank 241-C-110 heel solids would require ≈9.45 kg of water at 15 °C and ≈4.25 kg of water at 45 °C. The slightly larger quantities of water determined to be required to retrieve the soluble components in 1 kg of the heel solids are consistent with that required for the dissolution of solids composed mainly of natrophosphate with a major portion of the balance consisting of highly soluble sodium salts. At least 98% of the structural water, soluble phosphate, sodium, fluoride, nitrate, carbonate, nitrite, sulfate, oxalate, and chloride in the test composites was dissolved and recovered in the

Influence of isotopic disorder on solid state amorphization and polyamorphism in solid H2O -D2O solutions

Science.gov (United States)

Gromnitskaya, E. L.; Danilov, I. V.; Lyapin, A. G.; Brazhkin, V. V.

2015-10-01

We present a low-temperature and high-pressure ultrasonic study of elastic properties of isotopic H2O-D2O solid solutions, comparing their properties with those of the isotopically pure H2O and D2O ices. Measurements were carried out for solid state amorphization (SSA) from 1h to high-density amorphous (HDA) ice upon compression up to 1.8 GPa at 77 K and for the temperature-induced (77 -190 K ) u-HDA (unrelaxed HDA) → e-HDA (expanded HDA) → low-density amorphous (LDA )→1 c cascade of ice transformations near room pressure. There are many similarities in the elasticity behaviour of H2O ,D2O , and H2O-D2O solid solutions, including the softening of the shear elastic modulus as a precursor of SSA and the HDA →LDA transition. We have found significant isotopic effects during H/D substitution, including elastic softening of H2O -D2O solid solutions with respect to the isotopically pure ices in the case of the bulk moduli of ices 1c and 1h and for both bulk and shear elastic moduli of HDA ice at high pressures (>1 GPa ) . This softening is related to the configurational isotopic disorder in the solid solutions. At low pressures, the isotope concentration dependence of the elastic moduli of u-HDA ice changes remarkably and becomes monotonic with pronounced change of the bulk modulus (≈20 %) .

Some issues for blast from a structural reactive material solid

Science.gov (United States)

Zhang, F.

2018-03-01

Structural reactive material (SRM) is consolidated from a mixture of micro- or nanometric reactive metals and metal compounds to the mixture theoretical maximum density. An SRM can thus possess a higher energy density, relying on various exothermic reactions, and higher mechanical strength and heat resistance than that of conventional CHNO explosives. Progress in SRM solid studies is reviewed specifically as an energy source for air blast through the reaction of fine SRM fragments under explosive loading. This includes a baseline SRM solid explosion characterization, material properties of an SRM solid, and its dynamic fine fragmentation mechanisms and fragment reaction mechanisms. The overview is portrayed mainly from the author's own experimental studies combined with theoretical and numerical explanation. These advances have laid down some fundamentals for the next stage of developments.

Dynamic density functional theory of solid tumor growth: Preliminary models

Directory of Open Access Journals (Sweden)

Arnaud Chauviere

2012-03-01

Full Text Available Cancer is a disease that can be seen as a complex system whose dynamics and growth result from nonlinear processes coupled across wide ranges of spatio-temporal scales. The current mathematical modeling literature addresses issues at various scales but the development of theoretical methodologies capable of bridging gaps across scales needs further study. We present a new theoretical framework based on Dynamic Density Functional Theory (DDFT extended, for the first time, to the dynamics of living tissues by accounting for cell density correlations, different cell types, phenotypes and cell birth/death processes, in order to provide a biophysically consistent description of processes across the scales. We present an application of this approach to tumor growth.

Estimation of energy density of Li-S batteries with liquid and solid electrolytes

Science.gov (United States)

Li, Chunmei; Zhang, Heng; Otaegui, Laida; Singh, Gurpreet; Armand, Michel; Rodriguez-Martinez, Lide M.

2016-09-01

With the exponential growth of technology in mobile devices and the rapid expansion of electric vehicles into the market, it appears that the energy density of the state-of-the-art Li-ion batteries (LIBs) cannot satisfy the practical requirements. Sulfur has been one of the best cathode material choices due to its high charge storage (1675 mAh g-1), natural abundance and easy accessibility. In this paper, calculations are performed for different cell design parameters such as the active material loading, the amount/thickness of electrolyte, the sulfur utilization, etc. to predict the energy density of Li-S cells based on liquid, polymeric and ceramic electrolytes. It demonstrates that Li-S battery is most likely to be competitive in gravimetric energy density, but not volumetric energy density, with current technology, when comparing with LIBs. Furthermore, the cells with polymer and thin ceramic electrolytes show promising potential in terms of high gravimetric energy density, especially the cells with the polymer electrolyte. This estimation study of Li-S energy density can be used as a good guidance for controlling the key design parameters in order to get desirable energy density at cell-level.

Semi-solid metal forming of beryllium-reinforced aluminum alloys

International Nuclear Information System (INIS)

Haws, W.; Lane, L.; Marder, J.; Nicholas, N.

1995-01-01

A Powder Metallurgy (PM) based, Semi-Solid Metal (SSM) forming process has been developed to produce low cost near-net shapes of beryllium-reinforced aluminum alloys. Beryllium acts as a reinforcing additive to the aluminum, in which there is nearly no mutual solid solubility. The modulus of elasticity of the alloy dramatically increases, while the density and thermal expansion coefficient decrease with increasing beryllium content. The material is suitable for complex thermal management and vibration resistance applications, as well as for airborne components which are density and stiffness sensitive. The forming process involves heating a blank of the material to a temperature at which the aluminum is semi-solid and the beryllium is solid. The semi-solid blank is then injected without turbulence into a permanent mold. High quality, near net shape components can be produced which are functionally superior to those produced by other permanent mold processes. Dimensional accuracy is equivalent to or better than that obtained in high pressure die casting. Cost effectiveness is the primary advantage of this technique compared to other forming processes. The advantages and limitations of the process are described. Physical and mechanical property data are presented, as well as directions for future investigation

An extrapolation scheme for solid-state NMR chemical shift calculations

Science.gov (United States)

Nakajima, Takahito

2017-06-01

Conventional quantum chemical and solid-state physical approaches include several problems to accurately calculate solid-state nuclear magnetic resonance (NMR) properties. We propose a reliable computational scheme for solid-state NMR chemical shifts using an extrapolation scheme that retains the advantages of these approaches but reduces their disadvantages. Our scheme can satisfactorily yield solid-state NMR magnetic shielding constants. The estimated values have only a small dependence on the low-level density functional theory calculation with the extrapolation scheme. Thus, our approach is efficient because the rough calculation can be performed in the extrapolation scheme.

A study on conductivity, density, and viscosity of molten salt systems

International Nuclear Information System (INIS)

Cho, Kangjo

1976-01-01

A relation between the equivalent conductivity and density for molten salts is deduced with the aid of significant structures theory, and the solid state density at melting point is evaluated approximately for some rare-earth metal chlorides and the other chlorides. Furthermore, the relation among the equivalent conductivity, density, and viscosity for some molten salts is discussed. (auth.)

Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method

Energy Technology Data Exchange (ETDEWEB)

Usvyat, Denis, E-mail: denis.usvyat@chemie.uni-regensburg.de [Institute of Physical and Theoretical Chemistry, University of Regensburg, Universitätsstraße 31, D-93040 Regensburg (Germany)

2013-11-21

Theory and implementation of the periodic local MP2-F12 method in the 3*A fixed-amplitude ansatz is presented. The method is formulated in the direct space, employing local representation for the occupied, virtual, and auxiliary orbitals in the form of Wannier functions (WFs), projected atomic orbitals (PAOs), and atom-centered Gaussian-type orbitals, respectively. Local approximations are introduced, restricting the list of the explicitly correlated pairs, as well as occupied, virtual, and auxiliary spaces in the strong orthogonality projector to the pair-specific domains on the basis of spatial proximity of respective orbitals. The 4-index two-electron integrals appearing in the formalism are approximated via the direct-space density fitting technique. In this procedure, the fitting orbital spaces are also restricted to local fit-domains surrounding the fitted densities. The formulation of the method and its implementation exploits the translational symmetry and the site-group symmetries of the WFs. Test calculations are performed on LiH crystal. The results show that the periodic LMP2-F12 method substantially accelerates basis set convergence of the total correlation energy, and even more so the correlation energy differences. The resulting energies are quite insensitive to the resolution-of-the-identity domain sizes and the quality of the auxiliary basis sets. The convergence with the orbital domain size is somewhat slower, but still acceptable. Moreover, inclusion of slightly more diffuse functions, than those usually used in the periodic calculations, improves the convergence of the LMP2-F12 correlation energy with respect to both the size of the PAO-domains and the quality of the orbital basis set. At the same time, the essentially diffuse atomic orbitals from standard molecular basis sets, commonly utilized in molecular MP2-F12 calculations, but problematic in the periodic context, are not necessary for LMP2-F12 treatment of crystals.

Variational minimization of atomic and molecular ground-state energies via the two-particle reduced density matrix

International Nuclear Information System (INIS)

Mazziotti, David A.

2002-01-01

Atomic and molecular ground-state energies are variationally determined by constraining the two-particle reduced density matrix (2-RDM) to satisfy positivity conditions. Because each positivity condition corresponds to correcting the ground-state energies for a class of Hamiltonians with two-particle interactions, these conditions collectively provide a new approach to many-body theory that, unlike perturbation theory, can capture significantly correlated phenomena including the multireference effects of potential-energy surfaces. The D, Q, and G conditions for the 2-RDM are extended through generalized lifting operators inspired from the formal solution of N-representability. These lifted conditions agree with the hierarchy of positivity conditions presented by Mazziotti and Erdahl [Phys. Rev. A 63, 042113 (2001)]. The connection between positivity and the formal solution explains how constraining higher RDMs to be positive semidefinite improves the N representability of the 2-RDM and suggests using pieces of higher positivity conditions that computationally scale like the D condition. With the D, Q, and G conditions as well as pieces of higher positivity the electronic energies for Be, LiH, H 2 O, and BH are computed through a primal-dual interior-point algorithm for positive semidefinite programming. The variational method produces potential-energy surfaces that are highly accurate even far from the equilibrium geometry where single-reference perturbation-based methods often fail to produce realistic energies

A 1Σ+ → X 1Σ+ bands of the isotopic lithium hydrides

International Nuclear Information System (INIS)

Li, K.C.; Stwalley, W.C.

1977-01-01

In order to obtain a better understanding of the X 1 Σ + ground state and the A 1 Σ + state potential energy curves of lithium hydride and to examine in detail the concept of ''mass-reduced quantum numbers'' for both an ordinary (X 1 Σ + ) and an anomalous (A 1 Σ + ) electronic state, the emission spectra of the A 1 Σ + → X 1 Σ + bands of the isotopic lithium hydrides and deuterides ere photographed in the 3000 to 5000A region with a 3.4 meter Ebert Spectrograph. The bands found involved v'' = 0 to 7 to various v' = 0 to 17 for 6 LiH, and v'' = 0 to 7 to various v' = 1 to 16 for 6 LiD. Additional bands involving v'' = 4 and 5 were also found for 7 LiH. The vibrational-rotational spectroscopic analysis of 7 LiH, 6 LiH and 6 LiD are reported here, as are the reanalyses of the 7 LiH and 7 LiD data reported by Crawford and Jorgensen. New Rydberg-Klein-Rees (RKR) A 1 Σ + and X 1 Σ + potential curves have been constructed for each individual molecule and are reported, but detailed isotopic comparisons will be reported in subsequent publications

Charge density study of two FeS2 polymorphs

DEFF Research Database (Denmark)

Schmøkel, Mette Stokkebro; Jørgensen, Mads Ry Vogel; Bjerg, Lasse

Experimental charge density studies of inorganic solids have proven to be a difficult task due to systematic errors related to data collection such as absorption and extinction; however, the use of synchrotron radiation has the potential to minimize these problems. [1] One of the pioneering...... experimental electron density studies of an inorganic solid containing a transition metal was presented by Stevens et al. [2] who investigated the effect of crystal-field splitting of the partially filled iron d-orbitals in the pyrite structure of FeS2. Other studies of various FeS2 structures, including...... pyrite, has been performed by Gibbs et al. [3], however, these are all based on theoretical calculations rather than experiment. In the current study we revisit FeS2 through an experimental charge density study of the two low-spin iron FeS2 structures, pyrite and marcasite. High-quality, low...

Carbon-free Solid Dispersion LiCoO2 Redox Couple Characterization and Electrochemical Evaluation for All Solid Dispersion Redox Flow Batteries

International Nuclear Information System (INIS)

Qi, Zhaoxiang; Liu, Aaron L.; Koenig, Gary M.

2017-01-01

Highlights: • LiCoO 2 particles can be cycled in carbon-free and binder-free coin cells. • A carbon-free LiCoO 2 suspension is electrochemically oxidized and reduced. • Comparable size LiCoO 2 and Li 4 Ti 5 O 12 suspensions have similar rheological properties. • First demonstration of redox couples with solid suspensions for both electrodes. - Abstract: Semi-solid flow batteries have been reported to have among the highest energy densities for redox flow batteries, however, they rely on percolated carbon networks which increase the electrolyte viscosity significantly. We report the first demonstration of carbon-free redox flow couples comprised of dispersed lithium-ion battery active material suspensions, with sub-micrometer LiCoO 2 (LCO) particles at the cathode and Li 4 Ti 5 O 12 (LTO) particles at the anode. Both electrochemical and rheological properties of the LCO suspensions are reported and compared to previous reports for LTO dispersed electrochemical redox couples. An LTO anode and LCO cathode full cell was constructed and reversible electrochemical redox reaction of the dispersed particles was successfully demonstrated. This carbon-free dispersed lithium-ion active material full cell provides a proof-of-concept for a system that lies between the relatively high viscosity semi-solid flow cells with percolated carbon networks and the relatively low energy density conventional flow cells comprised of dissolved transition metals, providing a system for future study of the trade-off between energy density and viscosity for electrochemical flow cells that rely on solid active materials.

Recommended reference materials for realization of physicochemical properties density

CERN Document Server

Herington, E F G

1976-01-01

This book first presents the nomenclature and units used in the determination of densities of liquids and solids, followed by a general description of the apparatus and the methods used in the measurement of density, with particular reference to the pycnometric, hydrostatic weighing, magnetic float, and temperature flotation methods. The use of water as a density reference material is then explained, focusing on the isotopic composition of Standard Mean Ocean Water (SMOW) and the absolute density of SMOW as a function of temperature. Problems due to the effect of pressure and dissolved gases o

In situ observation of lithium hydride hydrolysis by DRIFT spectroscopy

International Nuclear Information System (INIS)

Awbery, Roy P.; Broughton, Duncan A.; Tsang, S.C.

2008-01-01

Polycrystalline LiH was studied in situ using diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy to investigate the effect water vapour has on the rate of production of the corrosion products, particularly LiOH. The reaction rate of the formation of surface LiOH was monitored by measurement of the hydroxyl (OH) band at 3676 cm -1 . The initial hydrolysis rate of LiH exposed to water vapour at 50% relative humidity was found to be almost two times faster than LiH exposed to water vapour at 2% relative humidity. The hydrolysis rate was shown to be initially very rapid followed by a much slower, almost linear rate. The change in hydrolysis rate was attributed to the formation of a coherent layer of LiOH on the LiH surface. Exposure to lower levels of water vapour appeared to result in the formation of a more coherent corrosion product, resulting in effective passivation of the surface to further attack from water

Hydrogen desorption reactions of Li-N-H hydrogen storage system: Estimation of activation free energy

International Nuclear Information System (INIS)

Matsumoto, Mitsuru; Haga, Tetsuya; Kawai, Yasuaki; Kojima, Yoshitsugu

2007-01-01

The dehydrogenation reactions of the mixtures of lithium amide (LiNH 2 ) and lithium hydride (LiH) were studied under an Ar atmosphere by means of temperature programmed desorption (TPD) technique. The dehydrogenation reaction of the LiNH 2 /LiH mixture was accelerated by addition of 1 mol% Ti(III) species (k = 3.1 x 10 -4 s -1 at 493 K), and prolonged ball-milling time (16 h) further enhanced reaction rate (k = 1.1 x 10 -3 s -1 at 493 K). For the hydrogen desorption reaction of Ti(III) doped samples, the activation energies estimated by Kissinger plot (95 kJ mol -1 ) and Arrhenius plot (110 kJ mol -1 ) were in reasonable agreement. The LiNH 2 /LiH mixture without Ti(III) species, exhibited slower hydrogen desorption process and the kinetic traces deviated from single exponential behavior. The results indicated the Ti(III) additives change the hydrogen desorption reaction mechanism of the LiNH 2 /LiH mixture

Mixing of solids in different mixing devices

Indian Academy of Sciences (India)

INGRID BAUMAN, DUŠKA ´CURI ´C and MATIJA BOBAN ... whose main cause is the difference in particle size, density shape and resilience. ..... Gyebis J, Katai F 1990 Determination and randomness in mixing of particulate solids, Chem.

Orbital approach to the electronic structure of solids

CERN Document Server

Canadell, Enric; Iung, Christophe

2012-01-01

This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understandingproperties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to ei

Ionization potential depression in an atomic-solid-plasma picture

Science.gov (United States)

Rosmej, F. B.

2018-05-01

Exotic solid density matter such as heated hollow crystals allow extended material studies while their physical properties and models such as the famous ionization potential depression are presently under renewed controversial discussion. Here we develop an atomic-solid-plasma (ASP) model that permits ionization potential depression studies also for single and multiple core hole states. Numerical calculations show very good agreement with recently available data not only in absolute values but also for Z-scaled properties while currently employed methods fail. For much above solid density compression, the ASP model predicts increased K-edge energies that are related to a Fermi surface rising. This is in good agreement with recent quantum molecular dynamics simulations. For hot dense matter a quantum number dependent optical electron finite temperature ion sphere model is developed that fits well with line shift and line disappearance data from dense laser produced plasma experiments. Finally, the physical transparency of the ASP picture allows a critical discussion of current methods.

Electrochemical behaviour of a vanadium anode in phosphoric acid and phosphate solutions

International Nuclear Information System (INIS)

Alonzo, V.; Darchen, A.; Fur, E. Le; Pivan, J.Y.

2006-01-01

Anodic polarisation of a vanadium electrode has been studied in H 3 PO 4 solutions and some phosphate solutions: LiH 2 PO 4 , NaH 2 PO 4 , KH 2 PO 4 and NH 4 H 2 PO 4 . The anodic behaviour of a vanadium electrode showed similarities in weak concentrated H 3 PO 4 , in LiH 2 PO 4 and NaH 2 PO 4 solutions: the polarisation curve exhibited a current peak followed by current oscillations and then a current plateau. Concentrated H 3 PO 4 , 1 M KH 2 PO 4 and NH 4 H 2 PO 4 solutions involved vanadium passivation with a very slight current density plateau. Yellow compound identified to VOPO 4 .2H 2 O was obtained after controlled potential oxidation of vanadium in 5-10 M H 3 PO 4 . Green products were obtained in 1 M phosphate solutions and in 1-3 M H 3 PO 4 on vanadium anode after controlled potential electrolysis. All these vanadophosphate compounds contained the monovalent cation which was present in the solution

Prediction of changes in important physical parameters during composting of separated animal slurry solid fractions

DEFF Research Database (Denmark)

Chowdhury, Md Albarune; de Neergaard, Andreas; Jensen, Lars Stoumann

2014-01-01

Solid-liquid separation of animal slurry, with solid fractions used for composting, has gained interest recently. However, efficient composting of separated animal slurry solid fractions (SSFs) requires a better understanding of the process dynamics in terms of important physical parameters...... and their interacting physical relationships in the composting matrix. Here we monitored moisture content, bulk density, particle density and air-filled porosity (AFP) during composting of SSF collected from four commercially available solid-liquid separators. Composting was performed in laboratory-scale reactors...... for 30 days (d) under forced aeration and measurements were conducted on the solid samples at the beginning of composting and at 10-d intervals during composting. The results suggest that differences in initial physical properties of SSF influence the development of compost maximum temperatures (40...

First-principles calculations of Moessbauer hyperfine parameters for solids and large molecules

International Nuclear Information System (INIS)

Guenzburger, Diana; Ellis, D.E.; Zeng, Z.

1997-10-01

Electronic structure calculations based on Density Functional theory were performed for solids and large molecules. The solids were represented by clusters of 60-100 atoms embedded in the potential of the external crystal. Magnetic moments and Moessbauer hyperfine parameters were derived. (author)

Joint Mapping of Mobility and Trap Density in Colloidal Quantum Dot Solids

KAUST Repository

Stadler, Philipp; Sutherland, Brandon R.; Ren, Yuan; Ning, Zhijun; Simchi, Arash; Thon, Susanna M.; Hoogland, Sjoerd; Sargent, Edward H.

2013-01-01

to be harnessed. Here, we deploy nanodielectric field-effect transistors to map the energy landscape within the band gap of a colloidal quantum dot solid. We exploit the self-limiting nature of the potentiostatic anodization growth mode to produce the thinnest

Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

Science.gov (United States)

Kvaal, Simen; Helgaker, Trygve

2015-11-14

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

Density meters utilizing ionizing radiation: definitions and test methods

International Nuclear Information System (INIS)

Anon.

1981-01-01

This standard is applicable to density meters utilizing ionizing radiation, designed for the measurement of the density of liquids, slurries or fluidized solids. The standard applies to transmission-type instruments only. Reference to compliance with this standard shall identify any deviations and the reasons for such deviations. Safety aspects are not included but should fulfill the requirements of all relevant internationally accepted standards

Laser produced plasma density measurement by Mach-Zehnder interferometry

International Nuclear Information System (INIS)

Vaziri, A.; Kohanzadeh, Y.; Mosavi, R.K.

1976-06-01

This report describes an optical interferometric method of measuring the refractive index of the laser-produced plasma, giving estimates of its electron density. The plasma is produced by the interaction of a high power pulsed CO 2 laser beam with a solid target in the vacuum. The time varying plasma has a transient electron density. This transient electron density gives rise to a changing plasma refractive index. A Mach-Zehnder ruby laser interferometer is used to measure this refractive index change

Effect of size and density on canine gastric emptying of nondigestible solids

International Nuclear Information System (INIS)

Meyer, J.H.; Dressman, J.; Fink, A.; Amidon, G.

1985-01-01

Previous studies suggested that the food-containing canine stomach retains large, nondigestible spheres until all food has emptied; but it is not known whether there is a threshold size or a gradation of sizes that will empty along with food. Further, nothing is known of the effects of such parameters as density, shape, and surface energy on the emptying of nondigestible particles of any given size. To answer these questions 6 dogs with chronic duodenal fistulas were studied. Radiolabeled food and spheres were collected from the fistulas to compare the rate of gastric emptying of the spheres with that of the food. After a standard test meal of /sup 99m/Tc-labeled liver, steak, and water, diverted chyme was collected over a stack of sieves in 30-min fractions over 5 postcibal hours. The percent of fed spheres and fed /sup 99m/Tc-labeled liver in each collection was counted, and liquid chyme was returned to the distal duodenum. Spheres with a density of 1 emptied progressively faster as sphere diameters were decreased from 5 to 1 mm; but 0.015-mm spheres emptied at about the same rate as those with diameters of 1 mm. Emptying of the spheres became similar to emptying of the /sup 99m/Tc-labeled liver at about 1.6 mm. Spheres with densities less than 1 or greater than 1 emptied more slowly than spheres of the same size with a density of 1, whereas paper squares emptied the same way as spheres of comparable size and density. Surface energy did not affect emptying. The findings indicated that both sphere size and density affect their emptying in the presence of food

Solid hydrogen and deuterium. II. Pressure and compressibility calculated by a lowest-order constrained-variation method

International Nuclear Information System (INIS)

Pettersen, G.; Ostgaard, E.

1988-01-01

The pressure and the compressibility of solid H 2 and D 2 are obtained from ground-state energies calculated by means of a modified variational lowest order constrained-variation (LOCV) method. Both fcc and hcp structures are considered, but results are given for the fcc structure only. The pressure and the compressibility are calculated or estimated from the dependence of the ground-state energy on density or molar volume, generally in a density region of 0.65σ -3 to 1.3σ -3 , corresponding to a molar volume of 0.65σ -3 to 1.3σ -3 , corresponding to a molar volume of 12-24 cm 3 mole, where σ = 2.958 angstrom, and the calculations are done for five different two-body potentials. Theoretical results for the pressure are 340-460 atm for solid H 2 at a particle density of 0.82σ -3 or a molar volume of 19 cm 3 /mole, and 370-490 atm for solid 4 He at a particle density of 0.92σ -3 or a molar volume of 17 cm 3 /mole. The corresponding experimental results are 650 and 700 atm, respectively. Theoretical results for the compressibility are 210 times 10 -6 to 260 times 10 -6 atm -1 for solid H 2 at a particle density of 0.82σ -3 or a molar volume of 19 cm 3 /mole, and 150 times 10 -6 to 180 times 10 -6 atm -1 for solid D 2 at a particle density of 0.92σ -3 or a molar volume of 17 cm 3 mole. The corresponding experimental results are 180 times 10 -6 and 140 times 10 -6 atm -1 , respectively. The agreement with experimental results is better for higher densities

Shampoo, Soy Sauce, and the Prince's Pendant: Density for Middle-Level Students

Science.gov (United States)

Chandrasekhar, Meera; Litherland, Rebecca

2006-01-01

In this article, the authors describe a series of activities they have used with middle-level students. The first set of lessons explores density through the layering of liquids. In the second set, they use some of the same liquids to explore the density of solids. The third set investigates how temperature affects the density of…

Electron momentum spectroscopy of solids by the (e,2e) reaction

International Nuclear Information System (INIS)

Kheifets, A.S.; Vos, M.; Canney, S.A.; Guo, X.; McCarthy, I.E.

1996-08-01

Recent developments in (e,2e) momentum spectroscopy have resulted in the study of a diverse range of solid targets. These studies have revealed the electronic structure of solids in much more detail that was previously available using this technique. The method is now capable of producing quantitative data on energy-resolved momentum density of solids. A summary of these results is presented, in particular for aluminium, aluminium oxides and graphite. 26 refs., 9 figs

Poject Managment Approach to Public Low Income Housing. | Ogbu ...

African Journals Online (AJOL)

This research assesses the impacts of project management (PM) variables on the socio-economic formation of public low-income housing (LIH) users in Abia and ... socio-economic impact of public low income housing (LIH) and the PM variables: project scope control (PS), project planning (PPC), project cost control (PC), ...

Effect of distribution, interface property and density of hydrogel-embedded vertically aligned carbon nanotube arrays on the properties of a flexible solid state supercapacitor

Science.gov (United States)

Zhu, Qi; Yuan, Xietao; Zhu, Yihao; Ni, Jiangfeng; Zhang, Xiaohua; Yang, Zhaohui

2018-05-01

In this paper we fabricate a robust flexible solid-state supercapacitor (FSC) device by embedding a conductive poly(vinyl alcohol) hydrogel into aligned carbon nanotube (CNT) arrays. We carefully investigate the effect of distribution, interface properties and densification of CNTs in the gel matrix on the electrochemical properties of an FSC. The total electrochemical capacitance of the device is measured to be 227 mF cm‑3 with a maximum energy density of 0.02 mWh cm‑3, which is dramatically enhanced compared with a similar device composed of non-parallel CNTs. Additionally, controllable in situ electrochemical oxidation greatly improved the compatibility between the hydrophobic CNTs and the hydrophilic hydrogel, which decreased the resistance of the device and introduced extra pseudocapacitance. After such oxidation treatment the energy storage ability further doubled to 430 mF cm‑3 with a maximum energy density of 0.04 mWh cm‑3 . The FSCs based on densified CNT arrays exhibited a much higher volumetric capacitance of 1140 mF cm‑3 and a larger energy density of 0.1 mWh cm‑3, with a large power density of 14 mW cm‑3. All devices show excellent stability of capacitance after at least 10 000 charge–discharge cycles with a loss of less than 2%. These easy-to-assemble hybrid arrays thus potentially provide a new method for manufacturing wearable devices and implantable medical devices.

Applications of electron density studies in molecular and solid state science

DEFF Research Database (Denmark)

Overgaard, Jacob

2015-01-01

of electron density studies in connection with the UN declared International Year of Crystallography in 2014. In addition, a number of reviews on the method have very recently appeared showing that the time is ripe to look back on the achievements of the last 10 years and also to look ahead to see where...... to the technical developments driven not least by the efforts from large commercial manufacturers such as Bruker AXS and Agilent Technologies. It is also not unwarranted to claim that the electron density community is a driving force in this technological improvement as it is essential to push these instruments...

Simplified local density model for adsorption over large pressure ranges

International Nuclear Information System (INIS)

Rangarajan, B.; Lira, C.T.; Subramanian, R.

1995-01-01

Physical adsorption of high-pressure fluids onto solids is of interest in the transportation and storage of fuel and radioactive gases; the separation and purification of lower hydrocarbons; solid-phase extractions; adsorbent regenerations using supercritical fluids; supercritical fluid chromatography; and critical point drying. A mean-field model is developed that superimposes the fluid-solid potential on a fluid equation of state to predict adsorption on a flat wall from vapor, liquid, and supercritical phases. A van der Waals-type equation of state is used to represent the fluid phase, and is simplified with a local density approximation for calculating the configurational energy of the inhomogeneous fluid. The simplified local density approximation makes the model tractable for routine calculations over wide pressure ranges. The model is capable of prediction of Type 2 and 3 subcritical isotherms for adsorption on a flat wall, and shows the characteristic cusplike behavior and crossovers seen experimentally near the fluid critical point

Solid-state harmonics beyond the atomic limit.

Science.gov (United States)

Ndabashimiye, Georges; Ghimire, Shambhu; Wu, Mengxi; Browne, Dana A; Schafer, Kenneth J; Gaarde, Mette B; Reis, David A

2016-06-23

Strong-field laser excitation of solids can produce extremely nonlinear electronic and optical behaviour. As recently demonstrated, this includes the generation of high harmonics extending into the vacuum-ultraviolet and extreme-ultraviolet regions of the electromagnetic spectrum. High harmonic generation is shown to occur fundamentally differently in solids and in dilute atomic gases. How the microscopic mechanisms in the solid and the gas differ remains a topic of intense debate. Here we report a direct comparison of high harmonic generation in the solid and gas phases of argon and krypton. Owing to the weak van der Waals interaction, rare (noble)-gas solids are a near-ideal medium in which to study the role of high density and periodicity in the generation process. We find that the high harmonic generation spectra from the rare-gas solids exhibit multiple plateaus extending well beyond the atomic limit of the corresponding gas-phase harmonics measured under similar conditions. The appearance of multiple plateaus indicates strong interband couplings involving multiple single-particle bands. We also compare the dependence of the solid and gas harmonic yield on laser ellipticity and find that they are similar, suggesting the importance of electron-hole recollision in these solids. This implies that gas-phase methods such as polarization gating for attosecond pulse generation and orbital tomography could be realized in solids.

Synthesis, characterization and electrical properties of solid electrolyte for solid oxide fuel cell; Preparacao, caracterizacao e propriedades eletricas de eletrolito solido para celula a combustivel de oxido solido

Energy Technology Data Exchange (ETDEWEB)

Berton, Marco Antonio Coelho; Garcia, Carlos Mario; Matos, Jeferson Hrenechen [Instituto de Tecnologia para o Desenvolvimento (LACTEC), Curitiba, PR (Brazil)], Emails: felsky@latec.org.br, garcia@latec.org.br, jeferson.h@latec.org.br

2010-04-15

Solid electrolytes of BaCe{sub 08}Gd{sub O29} were prepared by the polymeric precursor method. X-ray diffraction data shows a single phase with orthorhombic crystalline structure. The densification process was followed by scanning electronic microscopy and apparent density measurements. The apparent density was developed for different temperatures of sintering, reaching > 96% for sintered temperature of 1550 {sup 0}C deg . The electrochemical impedance analysis was development in the temperature of 400-700 deg C, in air atmosphere at 700 deg C a value of 30,6 mS.cm{sup -1} was obtained. The results of conductivity have confirmed the gadolinium doped barium cerate has a great potential for use as solid electrolyte for intermediate temperature solid oxide fuel cell, at experimental controlled conditions. (author)

Thermodynamic mixing properties of the UO{sub 2}–HfO{sub 2} solid solution: Density functional theory and Monte Carlo simulations

Energy Technology Data Exchange (ETDEWEB)

Yuan, Ke, E-mail: keyuan@umich.edu [Department of Earth and Environmental Sciences, University of Michigan, Ann Arbor, MI 48109 (United States); Ewing, Rodney C. [Department of Earth and Environmental Sciences, University of Michigan, Ann Arbor, MI 48109 (United States); Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48109 (United States); Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI 48109 (United States); Becker, Udo [Department of Earth and Environmental Sciences, University of Michigan, Ann Arbor, MI 48109 (United States)

2015-03-15

HfO{sub 2} is a neutron absorber and has been mechanically mixed with UO{sub 2} in nuclear fuel in order to control the core power distribution. During nuclear fission, the temperature at the center of the fuel pellet can reach above 1300 K, where hafnium may substitute uranium and form the binary solid solution of UO{sub 2}–HfO{sub 2}. UO{sub 2} adopts the cubic fluorite structure, but HfO{sub 2} can occur in monoclinic, tetragonal, and cubic structures. The distribution of Hf and U ions in the UO{sub 2}–HfO{sub 2} binary and its atomic structure influence the thermal conductivity and melting point of the fuel. However, experimental data on the UO{sub 2}–HfO{sub 2} binary are limited. Therefore, the enthalpies of mixing of the UO{sub 2}–HfO{sub 2} binary with three different structures were calculated in this study using density functional theory and subsequent Monte Carlo simulations. The free energy of mixing was obtained from thermodynamic integration of the enthalpy of mixing over temperature. From the ΔG of mixing, a phase diagram of the binary was obtained. The calculated UO{sub 2}–HfO{sub 2} binary forms extensive solid solution across the entire compositional range, but there are a variety of possible exsolution phenomena associated with the different HfO{sub 2} polymorphs. As the structure of the HfO{sub 2} end member adopts lower symmetry and becomes less similar to cubic UO{sub 2}, the miscibility gap of the phase diagram expands, accompanied by an increase in cell volume by 7–10% as the structure transforms from cubic to monoclinic. Close to the UO{sub 2} end member, which is relevant to the nuclear fuel, the isometric uranium-rich solid solutions exsolve as the fuel cools, and there is a tendency to form the monoclinic hafnium-rich phase in the matrix of the isometric, uranium-rich solid solution phase.

Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

International Nuclear Information System (INIS)

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

2014-01-01

Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω α and oscillator strengths f α for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω α (R) curves along the bond dissociation coordinate R for the molecules LiH, Li 2 , and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate

Application of mathematical modelling when determining the parameters effect of biomass densification process on solid biofuels quality

Directory of Open Access Journals (Sweden)

Križan Peter

2018-01-01

Full Text Available The main aim of this paper is to present the design of experiment (DOE and evaluation methodology for this experimental plan in order to determine the parameters effect of biomass densification process on final solid biofuels quality. One of the recovery possibilities for waste biomass raw materials is production of solid biofuels. Using a variety combination of influencing variables can be improve the final quality of solid biofuels. Raw biomass material variables influence, especially (type of raw material, particle size, moisture content, compression pressure and compression temperature can be recognized during the production of solid biofuels. Their effect can be seen through the quality indicators; especially mentioned variables significantly influence the mechanical quality indicators of solid biofuels. In this experimental research authors would like to investigate properties and behaviour of wood raw waste biomass during densification. This contribution discusses the analysis and design of experimental process, its individual steps and their subsequent DOE leading to the development of a mathematical model that will describe this process. This paper also presents the research findings regarding the effect of influencing variables on final density of solid biofuels during densification. Aim of the experimental process is to determine the mutual interaction between solid biofuels density and influencing variables during densification. Effect of compression pressure, compression temperature, moisture content and particle size on solid biofuels density from wood sawdust was determined.

Density of Ni-Cr Alloy in the Mushy State

Institute of Scientific and Technical Information of China (English)

无

2003-01-01

The density of Ni-Cr alloy in the mushy state has been measured using the modified sessile drop method. The density of Ni-Cr alloy in the mushy state was found to decrease with increasing temperature and Cr concentration in alloy.The molar volume of Ni-Cr alloy in the mushy state therefore increases with increasing the Cr concentration in alloy.The ratio of the difference of density divided by the temperature difference between liquidus and solidus temperatures decreases with increasing Cr concentration. The density of the alloy increased with the precipitation of a solid phase in alloy during the solidification process. The temperature dependence of the density of alloy in the mushy state was not linear but biquadratic.

Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Sato, Shunsuke A. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Taniguchi, Yasutaka [Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan); Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435 (Japan); Shinohara, Yasushi [Max Planck Institute of Microstructure Physics, 06120 Halle (Germany); Yabana, Kazuhiro [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan)

2015-12-14

We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

Free energy of the Lennard-Jones solid

NARCIS (Netherlands)

Hoef, van der M.A.

2000-01-01

We have determined a simple expression for the absolute Helmholtz free energy of the fcc Lennard-Jones solid from molecular dynamics simulations. The pressure and energy data from these simulations have been fitted to a simple functional form (18 parameters) for densities ranging from around

Preparation of water-equivalent radioactive solid sources

International Nuclear Information System (INIS)

Yamazaki, Ione M.; Koskinas, Marina F.; Dias, Mauro S.

2011-01-01

The development of water-equivalent solid sources in two geometries, cylindrical and flat without the need of irradiation in a strong gamma radiation source to obtain polymerization is described. These sources should have density similar to water and good uniformity. Therefore, the density and uniformity of the distribution of radioactive material in the resins were measured. The variation of these parameters in the cylindrical geometry was better than 2.0% for the density and 2.3% for the uniformity and for the flat geometry the values obtained were better than 2.0 % and better than 1.3%, respectively. These values are in good agreement with the literature. (author)

First-principles calculations of Moessbauer hyperfine parameters for solids and large molecules

Energy Technology Data Exchange (ETDEWEB)

Guenzburger, Diana [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Ellis, D.E. [Northwestern Univ., Evanston, IL (United States). Dept. of Physics; Zeng, Z. [Academia Sinica, Hefei, AH (China). Inst. of Solid-State Physics

1997-10-01

Electronic structure calculations based on Density Functional theory were performed for solids and large molecules. The solids were represented by clusters of 60-100 atoms embedded in the potential of the external crystal. Magnetic moments and Moessbauer hyperfine parameters were derived. (author) 22 refs., 8 figs., 1 tab.

Density effects in heavy ion charge-exchange processes in gaseous and solid targets

International Nuclear Information System (INIS)

Teplova, Ya.A.; Dmitriev, I.S.; Belkova, Yu.A.

2000-01-01

Experimental results on the pre-equilibrium and equilibrium charge distributions in celluloid films for incident Be, B, C, N, O ions are analyzed in order to obtain charge-exchange cross-sections. The determined 'effective' cross-sections of electron capture and loss in celluloid together with earlier measured analogous cross-sections in nitrogen allow us to calculate charge fractions F i (t) depending on the target thickness in solid (celluloid) and gaseous (nitrogen) matter. The absolute values and the ratios A cap =σ g i,i-1 /σ s i,i-1 and A loss =σ g i-1,i /σ s i-1,i of electron capture and loss cross-sections in {s} solids (celluloid, carbon) and {g} gases (nitrogen) are under consideration

Effect of solids, caloric content on dual-phase gastric emptying

Energy Technology Data Exchange (ETDEWEB)

Van Den Maegdenbergh, V.; Urbain, J.L.; Siegel, J.A.; Mortelmans, L.; De Roo, M. (Univ. Hospital Gasthuisberg, Leuven (Belgium) Temple Univ. Hospital, Philadelphia, PA (USA))

1990-03-01

The dual-phase gastric emptying technique is routinely employed to determine the differential emptying of solids and liquids in a wide spectrum of gastrointestinal diseases. Composition, acidity, volume, caloric density, physical form and viscosity of the test means have been shown to be important determinants for the quantitative evaluation of gastric emptying. In this study, the authors have evaluated the effect of increasing the caloric content of the solid portion of a physiologic test mean on both solid and liquid emptying kinetics in health male volunteers. They observed that increasing solid caloric content delayed emptying of both solids and liquids. For the solid phase, the delay was accounted for by a longer lag phase and decrease in emptying rate; for liquids a longer emptying rate was also obtained. They conclude that modification of the caloric content of the solid portion of a meal not only affects the emptying of the solid phase but also alters the emptying of the liquid component of the meal.

The hydrodynamic behaviour of gas—solid trickle flow over a regularly stacked packing

OpenAIRE

Verver, A.B.; van Swaaij, Willibrordus Petrus Maria

1986-01-01

The hydrodynamic properties of counter-current gas—solid flow over a regularly stacked packing at trickle flow conditions have been studied. The flow properties of the solids phase were examined, using five types of solid particles with a mean particle diameter ranging from 70 to 880 μm and a particle density from 800 to 7800 kg m−3. Data on the solids hold-up and the pressure drop caused by the solids flow were obtained from experiments in a test column of 0.10 m square cross-section. A part...

Monte Carlo prediction of crater formation by single ion impact on solid surface

International Nuclear Information System (INIS)

Perez-Martin, A.M.C.; Dominguez-Vazquez, J.; Jimenez-Rodriguez, J.J.; Collins, R.; Gras-Marti, A.

1994-01-01

A method is presented for predicting the topography changes following the impact of one energetic ion on the plane surface of a monatomic amorphous solid. This is done in two stages. The first is a Monte Carlo calculation of the sputter yield and interior distribution relocated atoms, with no compensation for local departures from equilibrium density. In the second stage there is a systematic relaxation of the solid, in which the density returns to its previous constant value and a crater develops in the surface. Two alternative methods of carrying out stage two are compared. In the first the solid is subdivided into cells within which relaxation is carried out normal to the surface, as in previous one-dimensional studies. The second method treats the solid as a 3-dimensional incompressible medium. Both seem to reproduce quite well the main features found experimentally. (orig.)

Understanding band gaps of solids in generalized Kohn-Sham theory.

Science.gov (United States)

Perdew, John P; Yang, Weitao; Burke, Kieron; Yang, Zenghui; Gross, Eberhard K U; Scheffler, Matthias; Scuseria, Gustavo E; Henderson, Thomas M; Zhang, Igor Ying; Ruzsinszky, Adrienn; Peng, Haowei; Sun, Jianwei; Trushin, Egor; Görling, Andreas

2017-03-14

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations.

Atomic and molecular processes with lithium in peripheral plasmas

International Nuclear Information System (INIS)

Murakami, I.; Kato, D.; Hirooka, Y.; Sawada, K.

2010-01-01

Atomic and molecular processes for Li chemistry are examined for low temperature plasma such as peripheral plasmas in fusion research laboratory devices. Particle abundances of Li, Li ions, LiH and LiH ion are calculated by solving rate equations in which all reactions of the Li chemistry are considered for low temperature plasma.

Propulsion Physics Using the Chameleon Density Model

Science.gov (United States)

Robertson, Glen A.

2011-01-01

To grow as a space faring race, future spaceflight systems will require a new theory of propulsion. Specifically one that does not require mass ejection without limiting the high thrust necessary to accelerate within or beyond our solar system and return within a normal work period or lifetime. The Chameleon Density Model (CDM) is one such model that could provide new paths in propulsion toward this end. The CDM is based on Chameleon Cosmology a dark matter theory; introduced by Khrouy and Weltman in 2004. Chameleon as it is hidden within known physics, where the Chameleon field represents a scalar field within and about an object; even in the vacuum. The CDM relates to density changes in the Chameleon field, where the density changes are related to matter accelerations within and about an object. These density changes in turn change how an object couples to its environment. Whereby, thrust is achieved by causing a differential in the environmental coupling about an object. As a demonstration to show that the CDM fits within known propulsion physics, this paper uses the model to estimate the thrust from a solid rocket motor. Under the CDM, a solid rocket constitutes a two body system, i.e., the changing density of the rocket and the changing density in the nozzle arising from the accelerated mass. Whereby, the interactions between these systems cause a differential coupling to the local gravity environment of the earth. It is shown that the resulting differential in coupling produces a calculated value for the thrust near equivalent to the conventional thrust model used in Sutton and Ross, Rocket Propulsion Elements. Even though imbedded in the equations are the Universe energy scale factor, the reduced Planck mass and the Planck length, which relates the large Universe scale to the subatomic scale.

Freestanding mesoporous VN/CNT hybrid electrodes for flexible all-solid-state supercapacitors.

Science.gov (United States)

Xiao, Xu; Peng, Xiang; Jin, Huanyu; Li, Tianqi; Zhang, Chengcheng; Gao, Biao; Hu, Bin; Huo, Kaifu; Zhou, Jun

2013-09-25

High-performance all-solid-state supercapacitors (SCs) are fabricated based on thin, lightweight, and flexible freestanding MVNN/CNT hybrid electrodes. The device shows a high volume capacitance of 7.9 F/cm(3) , volume energy and power density of 0.54 mWh/cm(3) and 0.4 W/cm(3) at a current density of 0.025 A/cm(3) . By being highly flexible, environmentally friendly, and easily connectable in series and parallel, the all-solid-state SCs promise potential applications in portable/wearable electronics. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

129Xe NMR spectroscopy in microporous solids: The effect of bulk properties

International Nuclear Information System (INIS)

Ripmeester, John A.; Ratcliffe, Christopher I.

1993-01-01

In this contribution we point out a number of factors related to the bulk properties of microporous solids which must be taken into account in order first of all to obtain meaningful 129 Xe NMR spectral data, and secondly to interpret the data properly. This sensitivity to bulk properties is especially important for microporous solids where there is little or no barrier to xenon passage from inside the particle to the interparticle space. We examine the effect of particle size, powder bulk density and particle anisotropy, and also the effect of low thermal conductivity of low density powders

Local structure of 57Mn/57Fe implanted into lithium hydride

International Nuclear Information System (INIS)

Miyazaki, Jun; Nagatomo, Takashi; Kobayashi, Yoshio

2013-01-01

We report the in-beam Moessbauer Spectra of 57 Mn implanted into polycrystalline LiH at under room temperature. As compared with the result of DFT calculations, 57 Fe atoms were implanted into Li or H substitutional site in LiH crystal. With an increase the sample temperature, we could observe the decrease of lattice defects. (author)

Periodic subsystem density-functional theory

International Nuclear Information System (INIS)

Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

2014-01-01

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed

Periodic subsystem density-functional theory

Science.gov (United States)

Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

2014-11-01

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

Migration of inclusions in solids in stress gradients

International Nuclear Information System (INIS)

Olander, D.R.

1980-01-01

A theoretical method of assessing the influence of stress and temperature gradients on the motion of inclusions in solids is developed. In nonuniform stress fields, the stress distribution on the surface of the cavity must be calculated and transformed to a potential gradient for driving a surface atom flux. The bubble migration velocity is the first Legendre coefficient of the surface flux. Higher order components represent distortion. The stress gradient effect appears only in small-magnitude terms in the surface chemical potential, specifically in the stress effect on the solid atomic volume and in the elastic energy density. The migration velocities of spherical and faceted bubbles in solids are computed and the extent of distortion of a spherical bubble is estimated. The role of vacancy exchange with the bulk solid on the migration velocity is assessed. (author)

Density Distribution of Liquid Argon in Nano-channel Poiseuille Flows

Science.gov (United States)

She, Jiangwei; Wang, Yuyi; Zhou, Zhe-Wei

2017-11-01

The density layering parallel to the boundaries of liquid has been measured in many experiments and also observed in molecular dynamics (MD) simulations. In this study, a detail and systematic investigation of density distribution in nano-scale Poiseuille flows is carried out. Through analyzing the difference of density distribution curves obtained under different conditions, the influence of interaction parameters, configuration form of solid wall and temperature on the layering are investigated. The internal mechanism is also explored in this paper. The detail description of the density distribution results and simulation algorithm is given. National natural science foundation (A020405).

The nutrient density approach to healthy eating: challenges and opportunities.

Science.gov (United States)

Nicklas, Theresa A; Drewnowski, Adam; O'Neil, Carol E

2014-12-01

The term 'nutrient density' for foods/beverages has been used loosely to promote the Dietary Guidelines for Americans. The 2010 Dietary Guidelines for Americans defined 'all vegetables, fruits, whole grains, fat-free or low-fat milk and milk products, seafood, lean meats and poultry, eggs, beans and peas (legumes), and nuts and seeds that are prepared without added solid fats, added sugars, and sodium' as nutrient dense. The 2010 Dietary Guidelines for Americans further states that nutrient-dense foods and beverages provide vitamins, minerals and other substances that may have positive health effects with relatively few (kilo)calories or kilojoules. Finally, the definition states nutrients and other beneficial substances have not been 'diluted' by the addition of energy from added solid fats, added sugars or by the solid fats naturally present in the food. However, the Dietary Guidelines Advisory Committee and other scientists have failed to clearly define 'nutrient density' or to provide criteria or indices that specify cut-offs for foods that are nutrient dense. Today, 'nutrient density' is a ubiquitous term used in the scientific literature, policy documents, marketing strategies and consumer messaging. However, the term remains ambiguous without a definitive or universal definition. Classifying or ranking foods according to their nutritional content is known as nutrient profiling. The goal of the present commentary is to address the research gaps that still exist before there can be a consensus on how best to define nutrient density, highlight the situation in the USA and relate this to wider, international efforts in nutrient profiling.

A mathematical model of the solid-polymer-electrolyte fuel cell

International Nuclear Information System (INIS)

Bernardi, D.M.; Verbrugge, M.W.

1992-01-01

This paper presents a mathematical model of the solid-polymer-electrolyte fuel cell and apply it to (i) investigate factors that limit cell performance and (ii) elucidate the mechanism of species transport in the complex network of gas, liquid, and solid phases of the cell. Calculations of cell polarization behavior compare favorably with existing experimental data. For most practical electrode thicknesses, model results indicate that the volume fraction of the cathode available for gas transport must exceed 20% in order to avoid unacceptably low cell-limiting current densities. It is shown that membrane dehydration can also pose limitations on operating current density; circumvention of this problem by appropriate membrane and electrode design and efficient water-management schemes is discussed. The authors' model results indicate that for a broad range of practical current densities there are no external water requirements because the water produced at the cathode is enough to satisfy the water requirement of the membrane

Ionic conduction in the solid state

Indian Academy of Sciences (India)

Unknown

Li+, its lower weight, ease of handling and its poten- tial use in high energy density batteries. Li2SiO4 is one of the .... that influence the ionic conductivity of a crystal the activation energy is of utmost importance since the .... fraction techniques are commonly employed to elu- cidate the structure features of superionic solids.

Treatment of organic solid waste for reuse: a step towards zero waste

International Nuclear Information System (INIS)

Ali, M.; Khan, Z.M.; Raja, I.A.

2013-01-01

Large amounts of organic solid wastes are being generated from municipal, industrial and agricultural activities. After necessary processing, the organic solid waste can be reused for agriculture not only as a nutrient supplement for plant growth, but also as a conditioner for seedbed soil. Processed organic wastes may improve soil structure and enhance water and nutrient-holding capacity of the soil, as well as increase the microbial activity within the soil, thereby increasing soil fertility. In this study, problems like undesirably high moisture contents and large volumes per unit weight of the processed organic solid wastes have been addressed through pelletization. Physical properties like durability, percent of fines content, and bulk and particle density of the processed and pelletized organic waste have been investigated, and the optimum values for storage, handling and transportation of the pelletized organic waste have been determined. Three different sizes of extruding sieve (4.35, 6.35 and 7.9 mm) and three different waste-mixing ratios (1:1:2, 1:2:2 and 1:3:3) of farmyard waste, wastewater sludge and sugar industry press mud were used respectively for the production of bio-solid pellets. The physical properties of the palletes show that durability increases by increasing the amount of sewage sludge while fines content, bulk density and unit density decrease. The large sieve size has more durability and less fine content. The results showed that the pelletization technique can be efficiently used by the farmers and appears to be a good option for sustainable management and re-use of organic solid wastes. (author)

3D-Printing Electrolytes for Solid-State Batteries.

Science.gov (United States)

McOwen, Dennis W; Xu, Shaomao; Gong, Yunhui; Wen, Yang; Godbey, Griffin L; Gritton, Jack E; Hamann, Tanner R; Dai, Jiaqi; Hitz, Gregory T; Hu, Liangbing; Wachsman, Eric D

2018-05-01

Solid-state batteries have many enticing advantages in terms of safety and stability, but the solid electrolytes upon which these batteries are based typically lead to high cell resistance. Both components of the resistance (interfacial, due to poor contact with electrolytes, and bulk, due to a thick electrolyte) are a result of the rudimentary manufacturing capabilities that exist for solid-state electrolytes. In general, solid electrolytes are studied as flat pellets with planar interfaces, which minimizes interfacial contact area. Here, multiple ink formulations are developed that enable 3D printing of unique solid electrolyte microstructures with varying properties. These inks are used to 3D-print a variety of patterns, which are then sintered to reveal thin, nonplanar, intricate architectures composed only of Li 7 La 3 Zr 2 O 12 solid electrolyte. Using these 3D-printing ink formulations to further study and optimize electrolyte structure could lead to solid-state batteries with dramatically lower full cell resistance and higher energy and power density. In addition, the reported ink compositions could be used as a model recipe for other solid electrolyte or ceramic inks, perhaps enabling 3D printing in related fields. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

General aspects of solid on liquid growth mechanisms

International Nuclear Information System (INIS)

Laux, E; Charmet, J; Haquette, H; Banakh, O; Jeandupeux, L; Graf, B; Keppner, H

2009-01-01

Liquids, in general, tend to have a lower density as solids and therefore it is not straightforward to deposit solid over liquids in a way that the liquid becomes hermetically sealed under the solid layer. The authors review that several phenomena that can easily be observed in nature are only due to particular anomalies and solid on liquid is rather an exception as the rule. Natural solid on liquid systems are lacking of thermal, mechanical or chemical stability. It is not surprising, that one is not at all used thinking about to e.g. replace the gate oxide in a thin film transistor by a thin film of oil, or, to find in other microsystems functional liquids between a stack of thin solid films. However, once this becomes a serious option, a large variety of new Microsystems with new functionalities can be easily designed. In another paper (this conference and [1]) the authors pioneered that the polymer Parylene (poly(p-xylylene)) can be deposited on liquids coming already quite close to the above mentioned vision. In this paper the authors ask if one can synthesize other solid on liquid systems and surprisingly conclude, based on experimental evidence, that solid on liquid deposition seems to rather be the rule and not the exception.

A perfectly matched layer for fluid-solid problems: Application to ocean-acoustics simulations with solid ocean bottoms

DEFF Research Database (Denmark)

Xie, Zhinan; Matzen, René; Cristini, Paul

2016-01-01

A time-domain Legendre spectral-element method is described for full-wave simulation of ocean acoustics models, i.e., coupled fluid-solid problems in unbounded or semi-infinite domains, taking into account shear wave propagation in the ocean bottom. The technique can accommodate range-dependent a......A time-domain Legendre spectral-element method is described for full-wave simulation of ocean acoustics models, i.e., coupled fluid-solid problems in unbounded or semi-infinite domains, taking into account shear wave propagation in the ocean bottom. The technique can accommodate range......-dependent and depth-dependent wave speed and density, as well as steep ocean floor topography. For truncation of the infinite domain, to efficiently absorb outgoing waves, a fluid-solid complex-frequency-shifted unsplit perfectly matched layer is introduced based on the complex coordinate stretching technique....... The complex stretching is rigorously taken into account in the derivation of the fluid-solid matching condition inside the absorbing layer, which has never been done before in the time domain. Two implementations are designed: a convolutional formulation and an auxiliary differential equation formulation...

The relationship between local liquid density and force applied on a tip of atomic force microscope: a theoretical analysis for simple liquids.

Science.gov (United States)

Amano, Ken-ichi; Suzuki, Kazuhiro; Fukuma, Takeshi; Takahashi, Ohgi; Onishi, Hiroshi

2013-12-14

The density of a liquid is not uniform when placed on a solid. The structured liquid pushes or pulls a probe employed in atomic force microscopy, as demonstrated in a number of experimental studies. In the present study, the relation between the force on a probe and the local density of a liquid is derived based on the statistical mechanics of simple liquids. When the probe is identical to a solvent molecule, the strength of the force is shown to be proportional to the vertical gradient of ln(ρDS) with the local liquid's density on a solid surface being ρDS. The intrinsic liquid's density on a solid is numerically calculated and compared with the density reconstructed from the force on a probe that is identical or not identical to the solvent molecule.

The relationship between local liquid density and force applied on a tip of atomic force microscope: A theoretical analysis for simple liquids

International Nuclear Information System (INIS)

Amano, Ken-ichi; Takahashi, Ohgi; Suzuki, Kazuhiro; Fukuma, Takeshi; Onishi, Hiroshi

2013-01-01

The density of a liquid is not uniform when placed on a solid. The structured liquid pushes or pulls a probe employed in atomic force microscopy, as demonstrated in a number of experimental studies. In the present study, the relation between the force on a probe and the local density of a liquid is derived based on the statistical mechanics of simple liquids. When the probe is identical to a solvent molecule, the strength of the force is shown to be proportional to the vertical gradient of ln(ρ DS ) with the local liquid's density on a solid surface being ρ DS . The intrinsic liquid's density on a solid is numerically calculated and compared with the density reconstructed from the force on a probe that is identical or not identical to the solvent molecule

The density limit in JET diverted plasmas

Energy Technology Data Exchange (ETDEWEB)

Campbell, D J; Clement, S; Gottardi, N; Gowers, C; Harbour, P; Loarte, A; Horton, L; Lingertat, J; Lowry, C G; Saibene, G; Stamp, M; Stork, D [Commission of the European Communities, Abingdon (United Kingdom). JET Joint Undertaking; Monk, R [Royal Holloway Coll., London (United Kingdom). Dept. of Physics

1994-07-01

In JET limiter plasmas the density limit is associated with radiated power fractions of 100% and, in plasmas with carbon limiters, it is invariably disruptive. However, in discharges with solid beryllium limiters the limit is identified with the formation of a MARFE and disruptions are less frequent. In addition, the improved conditioning of the vessel arising from the use of beryllium has significantly improved the density limit scaling, so that the maximum density rises with the square root of the input power. In diverted plasmas several confinement regimes exist, making the characterization of the density limit more complex. While the density limit in L-mode plasmas is generally disruptive, the limit in ELMy and ELM-free H-modes generally prompts a return to the L-mode and a disruption is not inevitable. The density limit does rise with the increasing power, but the L-to-H transition complicates the analysis. Nevertheless, at low plasma currents (<2 MA), densities significantly above the Greenwald limit can be achieved, while at higher currents power handling limitations have constrained the range of density which can be achieved. (authors). 7 refs., 4 figs.

???????????? SolidWorks/SolidWorks Flow Simulation/SolidWorks Simulation ??? ?????????? ???????? ?? ????????????? ???

OpenAIRE

????????????, ?. ?.; ????????, ?. ?.; ?????, ?. ?.

2012-01-01

? ?????? ???????? ??????? ??????? ???????? ?? ???????????? ??????????? ????????? SolidWorks/SolidWorks Flow Simulation (COSMOSFloWorks)/SolidWorks Simulation ??? ?????????? ???????? ?? ????????????? ???. ??? ???????? ????????? ???????? ?????????? ?? ?????? ???????? ??????? ? ????????????? ?????? ? ????????????? ????????????? ?????????? ???????????? SolidWorks Flow Simulation (COSMOSFloWorks). ??? ???????????? ??????????? ????????????? ?????? ?? ????????? ??????????? ??????? ?? ??????????? ...

Fast-electron self-collimation in a plasma density gradient

International Nuclear Information System (INIS)

Yang, X. H.; Borghesi, M.; Robinson, A. P. L.

2012-01-01

A theoretical and numerical study of fast electron transport in solid and compressed fast ignition relevant targets is presented. The principal aim of the study is to assess how localized increases in the target density (e.g., by engineering of the density profile) can enhance magnetic field generation and thus pinching of the fast electron beam through reducing the rate of temperature rise. The extent to which this might benefit fast ignition is discussed.

Particle density determination of pellets and briquettes

Energy Technology Data Exchange (ETDEWEB)

Rabier, Fabienne; Temmerman, Michaeel [Centre wallon de Recherches agronomiques, Departement de Genie rural, CRA-W, Chaussee de Namur, 146, B 5030 Gembloux (Belgium); Boehm, Thorsten; Hartmann, Hans [Technologie und Foerderzentrum fuer Nachwachsende Rohstoffe, TFZ, Schulgasse 18, D 94315 Straubing (Germany); Daugbjerg Jensen, Peter [Forest and Landscape, The Royal Veterinary and Agricultural University, Rolighedsvej 23, DK 1958 Frederiksberg C (Denmark); Rathbauer, Josef [Bundesanstalt fuer Landtechnik, BLT, Rottenhauer Strasse,1 A 3250 Wieselburg (Austria); Carrasco, Juan; Fernandez, Miguel [Centro de investigaciones Energeticas, Medioambientales y Tecnologicas, CIEMAT, Avenida Complutense, 22 E 28040 Madrid (Spain)

2006-11-15

Several methods and procedures for the determination of particle density of pellets and briquettes were tested and evaluated. Round robin trials were organized involving five European laboratories, which measured the particle densities of 15 pellet and five briquette types. The test included stereometric methods, methods based on liquid displacement (hydrostatic and buoyancy) applying different procedures and one method based on solid displacement. From the results for both pellets and briquettes, it became clear that the application of a method based on either liquid or solid displacement (only tested on pellet samples) leads to an improved reproducibility compared to a stereometric method. For both, pellets and briquettes, the variability of measurements strongly depends on the fuel type itself. For briquettes, the three methods tested based on liquid displacement lead to similar results. A coating of the samples with paraffin did not improve the repeatability and the reproducibility. Determinations with pellets proved to be most reliable when the buoyancy method was applied using a wetting agent to reduce surface tensions without sample coating. This method gave the best values for repeatability and reproducibility, thus less replications are required to reach a given accuracy level. For wood pellets, the method based on solid displacement gave better values of repeatability, however, this instrument was tested at only one laboratory. (author)

Development of solid radioactive sources in acrylamide

International Nuclear Information System (INIS)

Yamazaki, I.M.; Koskinas, M.F.; Dias, M.S.; Andrade e Silva, L.G.; Vieira, J.M.

2004-01-01

The development of water-equivalent solid sources of 133 Ba prepared from an aqueous solution of acrylamide by polymerization by a high dose 60 Co irradiation is described. The main resin characteristics were measured, such as: density, effective atomic number and uniformity. The variation of these parameters was in the range of 1,08 to 1,16 g.cm -3 for density, 3.7 to 4.0 for effective atomic number and 2.8 to 7.2% for the uniformity. These values are in agreement with the literature. (author)

MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.

Science.gov (United States)

Yu, Haoyu S; He, Xiao; Truhlar, Donald G

2016-03-08

Kohn-Sham density functional theory is widely used for applications of electronic structure theory in chemistry, materials science, and condensed-matter physics, but the accuracy depends on the quality of the exchange-correlation functional. Here, we present a new local exchange-correlation functional called MN15-L that predicts accurate results for a broad range of molecular and solid-state properties including main-group bond energies, transition metal bond energies, reaction barrier heights, noncovalent interactions, atomic excitation energies, ionization potentials, electron affinities, total atomic energies, hydrocarbon thermochemistry, and lattice constants of solids. The MN15-L functional has the same mathematical form as a previous meta-nonseparable gradient approximation exchange-correlation functional, MN12-L, but it is improved because we optimized it against a larger database, designated 2015A, and included smoothness restraints; the optimization has a much better representation of transition metals. The mean unsigned error on 422 chemical energies is 2.32 kcal/mol, which is the best among all tested functionals, with or without nonlocal exchange. The MN15-L functional also provides good results for test sets that are outside the training set. A key issue is that the functional is local (no nonlocal exchange or nonlocal correlation), which makes it relatively economical for treating large and complex systems and solids. Another key advantage is that medium-range correlation energy is built in so that one does not need to add damped dispersion by molecular mechanics in order to predict accurate noncovalent binding energies. We believe that the MN15-L functional should be useful for a wide variety of applications in chemistry, physics, materials science, and molecular biology.

Solid Oxide Electrolyser Cell

DEFF Research Database (Denmark)

Jensen, Søren Højgaard

Solid oxide fuel cells (SOFCs) produced at Risø National Laboratory was tested as steam electrolysers under various current densities, operating temperatures and steam partial pressures. At 950 °C and a cell voltage of 1.48V the current density was -3.6A/cm2 with app. 30% H2 + 70% H2O in the inlet...... it is possible to achieve a production price of 0.7 US$/kg H2 with an electricity price of 1.3 US¢/kWh. The cell voltage was measured as function of time. In test ofabout two month of duration a long-term degradation was observed. At 850 °C, -0.5 A/cm2 with 50 vol% H2 the degradation rate was app. 20 mV/1000h...

Elastic properties of amorphous boron suboxide based solids studied using ab initio molecular dynamics

International Nuclear Information System (INIS)

Music, Denis; Schneider, Jochen M

2008-01-01

We have studied the correlation between chemical composition, structure, chemical bonding and elastic properties of amorphous B 6 O based solids using ab initio molecular dynamics. These solids are of different chemical compositions, but the elasticity data appear to be a function of density. This is in agreement with previous experimental observations. As the density increases from 1.64 to 2.38 g cm -3 , the elastic modulus increases from 74 to 253 GPa. This may be understood by analyzing the cohesive energy and the chemical bonding of these compounds. The cohesive energy decreases from -7.051 to -7.584 eV/atom in the elastic modulus range studied. On the basis of the electron density distributions, Mulliken analysis and radial distribution functions, icosahedral bonding is the dominating bonding type. C and N promote cross-linking of icosahedra and thus increase the density, while H hinders the cross-linking by forming OH groups. The presence of icosahedral bonding is independent of the density

Density functional theory in surface science and heterogeneous catalysis

DEFF Research Database (Denmark)

Nørskov, Jens Kehlet; Scheffler, M.; Toulhoat, H.

2006-01-01

Solid surfaces are used extensively as catalysts throughout the chemical industry, in the energy sector, and in environmental protection. Recently, density functional theory has started providing new insight into the atomic-scale mechanisms of heterogeneous catalysis, helping to interpret the large...

The relationship between local liquid density and force applied on a tip of atomic force microscope: A theoretical analysis for simple liquids

Energy Technology Data Exchange (ETDEWEB)

Amano, Ken-ichi, E-mail: aman@tohoku-pharm.ac.jp; Takahashi, Ohgi [Faculty of Pharmaceutical Sciences, Tohoku Pharmaceutical University, 4-4-1 Komatsushima, Aoba-ku, Sendai 981-8558 (Japan); Suzuki, Kazuhiro [Department of Electronic Science and Engineering, Kyoto University, Katsura, Nishikyo, Kyoto 615-8510 (Japan); Fukuma, Takeshi [Bio-AFM Frontier Research Center, Kanazawa University, Kakuma-machi, Kanazawa 920-1192 (Japan); Onishi, Hiroshi [Department of Chemistry, Faculty of Science, Kobe University, Nada-ku, Kobe 657-8501 (Japan)

2013-12-14

The density of a liquid is not uniform when placed on a solid. The structured liquid pushes or pulls a probe employed in atomic force microscopy, as demonstrated in a number of experimental studies. In the present study, the relation between the force on a probe and the local density of a liquid is derived based on the statistical mechanics of simple liquids. When the probe is identical to a solvent molecule, the strength of the force is shown to be proportional to the vertical gradient of ln(ρ{sub DS}) with the local liquid's density on a solid surface being ρ{sub DS}. The intrinsic liquid's density on a solid is numerically calculated and compared with the density reconstructed from the force on a probe that is identical or not identical to the solvent molecule.

Rapid estimate of solid volume in large tuff cores using a gas pycnometer

International Nuclear Information System (INIS)

Thies, C.; Geddis, A.M.; Guzman, A.G.

1996-09-01

A thermally insulated, rigid-volume gas pycnometer system has been developed. The pycnometer chambers have been machined from solid PVC cylinders. Two chambers confine dry high-purity helium at different pressures. A thick-walled design ensures minimal heat exchange with the surrounding environment and a constant volume system, while expansion takes place between the chambers. The internal energy of the gas is assumed constant over the expansion. The ideal gas law is used to estimate the volume of solid material sealed in one of the chambers. Temperature is monitored continuously and incorporated into the calculation of solid volume. Temperature variation between measurements is less than 0.1 degrees C. The data are used to compute grain density for oven-dried Apache Leap tuff core samples. The measured volume of solid and the sample bulk volume are used to estimate porosity and bulk density. Intrinsic permeability was estimated from the porosity and measured pore surface area and is compared to in-situ measurements by the air permeability method. The gas pycnometer accommodates large core samples (0.25 m length x 0.11 m diameter) and can measure solid volume greater than 2.20 cm 3 with less than 1% error

Pressure and surface tension of soild-liquid interface using Tarazona density functional theory

Directory of Open Access Journals (Sweden)

M. M.

2000-12-01

Full Text Available   The weighted density functional theory proposed by Tarazona is applied to study the solid-liquid interface. In the last two decades the weighted density functional became a useful tool to consider the properties of inhomogeneous liquids. In this theory, the role of the size of molecules or the particles of which the matter is composed, was found to be important. In this resarch we study a hard sphere fluid beside a hard wall. For this study the liquid is an inhomogeneous system. We use the definition of the direct correlation function as a second derivative of free energy with respect to the density. We use this definition and the definition of the weighting function, then we minimize the grand potential with respect to the density to get the Euler Lagrange equation and we obtain an integral equation to find the inhomogeneous density profile. The obtained density profile as a function of the distance from the wall, for different bulk density is plotted in three dimensions. We also calculate the pressure and compare it with the Carnahan-starling results, and finally we obtained the surface tension at liquid-solid interface and compared it with the results of Monte Carlo simulation.

Acoustic levitation methods for density measurements

Science.gov (United States)

Trinh, E. H.; Hsu, C. J.

1986-01-01

The capability of ultrasonic levitators operating in air to perform density measurements has been demonstrated. The remote determination of the density of ordinary liquids as well as low density solid metals can be carried out using levitated samples with size on the order of a few millimeters and at a frequency of 20 kHz. Two basic methods may be used. The first one is derived from a previously known technique developed for acoustic levitation in liquid media, and is based on the static equilibrium position of levitated samples in the earth's gravitational field. The second approach relies on the dynamic interaction between a levitated sample and the acoustic field. The first technique appears more accurate (1 percent uncertainty), but the latter method is directly applicable to a near gravity-free environment such as that found in space.

Indirect, reversible high-density hydrogen storage in compact metal ammine salts

DEFF Research Database (Denmark)

Sørensen, Rasmus Zink; Hummelshøj, Jens Strabo; Klerke, Asbjørn

2008-01-01

The indirect hydrogen storage capabilities of Mg(NH3)(6)Cl-2, Ca(NH3)(6)Cl-2, Mn(NH3)(6)Cl-2, and Ni(NH3)(6)Cl-2 are investigated. All four metal ammine chlorides can be compacted to solid tablets with densities of at least 95% of the crystal density. This gives very high indirect hydrogen...

Complex hydrides as room-temperature solid electrolytes for rechargeable batteries

DEFF Research Database (Denmark)

Jongh, P. E. de; Blanchard, D.; Matsuo, M.

2016-01-01

A central goal in current battery research is to increase the safety and energy density of Li-ion batteries. Electrolytes nowadays typically consist of lithium salts dissolved in organic solvents. Solid electrolytes could facilitate safer batteries with higher capacities, as they are compatible...... electrolytes, discussing in detail LiBH4, strategies towards for fast room-temperature ionic conductors, alternative compounds, and first explorations of implementation of these electrolytes in all-solid-state batteries....

Adsorption of heavy metals by road deposited solids.

Science.gov (United States)

Gunawardana, Chandima; Goonetilleke, Ashantha; Egodawatta, Prasanna

2013-01-01

The research study discussed in the paper investigated the adsorption/desorption behaviour of heavy metals commonly deposited on urban road surfaces, namely, Zn, Cu, Cr and Pb, for different particle size ranges of solids. The study outcomes, based on field studies and batch experiments, confirmed that road deposited solids particles contain a significantly high amount of vacant charge sites with the potential to adsorb additional heavy metals. Kinetic studies and adsorption experiments indicated that Cr is the most preferred metal element to associate with solids due to the relatively high electronegativity and high charge density of trivalent cation (Cr(3+)). However, the relatively low availability of Cr in the urban road environment could influence this behaviour. Comparing total adsorbed metals present in solids particles, it was found that Zn has the highest capacity for adsorption to solids. Desorption experiments confirmed that a low concentration of Cu, Cr and Pb in solids was present in water-soluble and exchangeable form, whilst a significant fraction of adsorbed Zn has a high likelihood of being released back into solution. Among heavy metals, Zn is considered to be the most commonly available metal among road surface pollutants.

Development of a radioisotope based silt density gauge for industrial applications

International Nuclear Information System (INIS)

Mitra, Anant; Walinjkar, P.B.; Kumar, Umesh; Dash, Ashutosh

2015-01-01

Silt density gauge (SDG) is a conventional equipment to gauge the specific gravity or fraction of solids in slurries, oils, food products and process fluids flowing through a pipe. SDG can also be used for measuring density of sediment during dredging operations in Ports. The gauge consists of three major components i.e. radiation source, detector and control unit. The developed prototype of SDG has been tested in a laboratory experimental setup for density measurement of slurry and its performance was evaluated. (author)

A Neutron-Diffraction Study of the Solid Layers at the Liquid Solid Boundary in 4He-Films Adsorbed on Graphite

DEFF Research Database (Denmark)

da Costa Carneiro, Kim; Passell, L.; Thomlinson, W.

1981-01-01

A neutron scattering study of the structure of 4He films adsorbed on graphite is reported. Diffraction from helium monolayers at a temperature of 1.2K shows the formation of an incommensurate, triangular-lattice solid of high density. As the coverage is increased above two layers, the diffraction...

Experimental evidence of beam-foil plasma creation during ion-solid interaction

Energy Technology Data Exchange (ETDEWEB)

Sharma, Prashant, E-mail: prashant@iuac.res.in; Nandi, Tapan [Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110067 (India)

2016-08-15

Charge state evolution of the energetic projectile ions during the passage through thin carbon foils has been revisited using the X-ray spectroscopy technique. Contributions from the bulk and the solid surface in the charge changing processes have been segregated by measuring the charge state distribution of the projectile ions in the bulk of the target during the ion–solid interaction. Interestingly, the charge state distribution measured in the bulk exhibits Lorentzian profile in contrast to the well-known Gaussian structure observed using the electromagnetic methods and the theoretical predictions. The occurrence of such behavior is a direct consequence of the imbalance between charge changing processes, which has been seen in various cases of the laboratory plasma. It suggests that the ion-solid collisions constitute high-density, localized plasma in the bulk of the solid target, called the beam-foil plasma. This condensed beam-foil plasma is similar to the high-density solar and stellar plasma which may have practical implementations in various fields, in particular, plasma physics and nuclear astrophysics. The present work suggests further modification in the theoretical charge state distribution calculations by incorporating the plasma coupling effects during the ion–solid interactions. Moreover, the multi-electron capture from the target exit surface has been confirmed through comparison between experimentally measured and theoretically predicted values of the mean charge state of the projectile ions.

All conducting polymer electrodes for asymmetric solid-state supercapacitors

KAUST Repository

Kurra, Narendra

2015-02-16

In this study, we report the fabrication of solid-state asymmetric supercapacitors (ASCs) based on conducting polymer electrodes on a plastic substrate. Nanostructured conducting polymers of poly(3,4-ethylenedioxythiophene), PEDOT, and polyaniline (PANI) are deposited electrochemically over Au-coated polyethylene naphthalate (PEN) plastic substrates. Due to the electron donating nature of the oxygen groups in the PEDOT, reduction potentials are higher, allowing it to be used as a negative electrode material. In addition, the high stability of PEDOT in its oxidised state makes it capable to exhibit electrochemical activity in a wide potential window. This can qualify PEDOT to be used as a negative electrode in fabricating asymmetric solid state supercapacitors with PANI as a positive electrode while employing polyvinyl alcohol (PVA)/H2SO4 gel electrolyte. The ASCs exhibit a maximum power density of 2.8 W cm−3 at an energy density of 9 mW h cm−3, which is superior to the carbonaceous and metal oxide based ASC solid state devices. Furthermore, the tandem configuration of asymmetric supercapacitors is shown to be capable of powering a red light emitting diode for about 1 minute after charging for 10 seconds.

A zwitterionic gel electrolyte for efficient solid-state supercapacitors

Science.gov (United States)

Peng, Xu; Liu, Huili; Yin, Qin; Wu, Junchi; Chen, Pengzuo; Zhang, Guangzhao; Liu, Guangming; Wu, Changzheng; Xie, Yi

2016-01-01

Gel electrolytes have attracted increasing attention for solid-state supercapacitors. An ideal gel electrolyte usually requires a combination of advantages of high ion migration rate, reasonable mechanical strength and robust water retention ability at the solid state for ensuring excellent work durability. Here we report a zwitterionic gel electrolyte that successfully brings the synergic advantages of robust water retention ability and ion migration channels, manifesting in superior electrochemical performance. When applying the zwitterionic gel electrolyte, our graphene-based solid-state supercapacitor reaches a volume capacitance of 300.8 F cm−3 at 0.8 A cm−3 with a rate capacity of only 14.9% capacitance loss as the current density increases from 0.8 to 20 A cm−3, representing the best value among the previously reported graphene-based solid-state supercapacitors, to the best of our knowledge. We anticipate that zwitterionic gel electrolyte may be developed as a gel electrolyte in solid-state supercapacitors. PMID:27225484

Learning about the energy density of liquid and semi-solid foods

NARCIS (Netherlands)

Hogenkamp, P.S.; Stafleu, A.; Mars, M.; Graaf C. de

2012-01-01

Background:People learn about a food's satiating capacity by exposure and consequently adjust their energy intake.Objective:To investigate the effect of energy density and texture on subsequent energy intake adjustments during repeated consumption.Design:In a randomized crossover design,

Learning about the energy density of liquid and semi-solid foods

NARCIS (Netherlands)

Hogenkamp, P.S.; Stafleu, A.; Mars, M.; Graaf, de C.

2012-01-01

BACKGROUND: People learn about a food's satiating capacity by exposure and consequently adjust their energy intake. OBJECTIVE: To investigate the effect of energy density and texture on subsequent energy intake adjustments during repeated consumption. DESIGN: In a randomized crossover design,

Weavable, Conductive Yarn-Based NiCo//Zn Textile Battery with High Energy Density and Rate Capability.

Science.gov (United States)

Huang, Yan; Ip, Wing Shan; Lau, Yuen Ying; Sun, Jinfeng; Zeng, Jie; Yeung, Nga Sze Sea; Ng, Wing Sum; Li, Hongfei; Pei, Zengxia; Xue, Qi; Wang, Yukun; Yu, Jie; Hu, Hong; Zhi, Chunyi

2017-09-26

With intrinsic safety and much higher energy densities than supercapacitors, rechargeable nickel/cobalt-zinc-based textile batteries are promising power sources for next generation personalized wearable electronics. However, high-performance wearable nickel/cobalt-zinc-based batteries are rarely reported because there is a lack of industrially weavable and knittable highly conductive yarns. Here, we use scalably produced highly conductive yarns uniformly covered with zinc (as anode) and nickel cobalt hydroxide nanosheets (as cathode) to fabricate rechargeable yarn batteries. They possess a battery level capacity and energy density, as well as a supercapacitor level power density. They deliver high specific capacity of 5 mAh cm -3 and energy densities of 0.12 mWh cm -2 and 8 mWh cm -3 (based on the whole solid battery). They exhibit ultrahigh rate capabilities of 232 C (liquid electrolyte) and 116 C (solid electrolyte), which endows the batteries excellent power densities of 32.8 mW cm -2 and 2.2 W cm -3 (based on the whole solid battery). These are among the highest values reported so far. A wrist band battery is further constructed by using a large conductive cloth woven from the conductive yarns by a commercial weaving machine. It powers various electronic devices successfully, enabling dual functions of wearability and energy storage.

Thermodynamic curvature of soft-sphere fluids and solids

Science.gov (United States)

Brańka, A. C.; Pieprzyk, S.; Heyes, D. M.

2018-02-01

The influence of the strength of repulsion between particles on the thermodynamic curvature scalar R for the fluid and solid states is investigated for particles interacting with the inverse power (r-n) potential, where r is the pair separation and 1 /n is the softness. Exact results are obtained for R in certain limiting cases, and the R behavior determined for the systems in the fluid and solid phases. It is found that in such systems the thermodynamic curvature can be positive for very soft particles, negative for steeply repulsive (or large n ) particles across almost the entire density range, and can change sign between negative and positive at a certain density. The relationship between R and the form of the interaction potential is more complex than previously suggested, and it may be that R is an indicator of the relative importance of energy and entropy contributions to the thermodynamic properties of the system.

Compatibility of potential containment materials with molten lithium hydride at 800 C

International Nuclear Information System (INIS)

Pawel, S.J.

1993-01-01

A series of compatibility experiments has been performed for several stainless steels, carbon steels, and a nickel-base alloy in molten lithium hydride at 800 C for comparison with previous experiments on type 304L stainless steel. The results indicate that the mechanism of corrosion is the same for each of 304L, 304, 316L, and 309 stainless steel and that very similar corrosion in molten LiH is expected for each stainless alloy. Deviation from parabolic kinetics at extended exposure time for each stainless alloy is attributed in part to weight gains associated with lithium penetration. Stabilized (Nb and Ti) low carbon (< 0.06%) steels are observed to be essentially inert in LiH at 800 C with stable carbides and no grain growth. Mild steel (type 1020) is decarburized rapidly and exhibits extensive grain growth in LiH at 800 C. Both steels exhibit weight gains during exposure to molten LiH that are also related in part to lithium penetration. Alloy X (UNS N06002) exhibits extreme corrosion with essentially linear kinetics and dissolution of nickel sufficient to form subsurface voids. (orig.)

Obtaining of Solids With Potential Corrosion Inhibitory Effects by Electrocoagulation Vinasse Methods

Directory of Open Access Journals (Sweden)

Dra. Elaine Ojeda-Armaignac

2015-11-01

Full Text Available In this paper, electrocoagulation experiments are performed at different vinasse samples with a viewto obtaining solids with potential corrosion inhibitory effects. Experimental tests were performed with samples of complex sugar «Argeo Martínez» Guantánamo province, «Urbano Noris Holguín province, in the antique complex Destillery-Brewery «Hatuey» of the province of Santiago de Cuba and in the rum factory of Appleton» in Kingston Jamaica. Electrocoagulation preliminary tests performed with the vinasse from distilleries of Santiago de Cuba, Guantánamo and Holguín allowed the definition of thevariables and their domain, which were considered in the design of experiments to obtain the most favorable conditions of operation. Preliminary experiments corroborated that increasing the current density and pH, increase linearly solids obtained and current density values exceeding 0,194 5 A/cm2 are not feasible because they increase the energy consumption process and the increase of solids is negligible. Validation of electrocoagulation method was demonstrated with results of the experimentaldesign from Jamaica´s vinasse, that were similar to those obtained with Cuban vinasse; reaching favorable conditions for operation at current density of 0,194 5/cm2, pH equal to 8,97 and time 5,6 min, resulting in 15,42 g of total solids for a minimum consumption of 8,44 kW·h/kg.

Spreadsheet Modeling of Electron Distributions in Solids

Science.gov (United States)

Glassy, Wingfield V.

2006-01-01

A series of spreadsheet modeling exercises constructed as part of a new upper-level elective course on solid state materials and surface chemistry is described. The spreadsheet exercises are developed to provide students with the opportunity to interact with the conceptual framework where the role of the density of states and the Fermi-Dirac…

Solid hydrogen and deuterium. I. Ground-state energy calculated by a lowest order constrained-variation method

International Nuclear Information System (INIS)

Pettersen, G.; Oestgaard, E.

1988-01-01

The ground-state energy of solid hydrogen and deuterium is calculated by means of a modified variational lowest order constrained-variation (LOCV) method. Both fcc and hcp H 2 and D 2 are considered, and the calculations are done for five different two-body potentials. For solid H 2 we obtain theoretical results for the ground-state binding energy per particle from -74.9 K at an equilibrium particle density of 0.700 σ -3 or a molar volume of 22.3 cm 3 /mole to -91.3 K at a particle density of 0.725 σ -3 or a molar volume of 21.5 cm 3 /mole, where σ = 2.958 A. The corresponding experimental result is -92.3 K at a particle density of 0.688 σ -3 or a molar volume of 22.7 cm 3 /mole. For solid D 2 we obtain theoretical results for the ground-state binding energy per particle from -125.7 K at an equilibrium particle density of 0.830 σ -3 or a molar volume of 18.8 cm 3 /mole to -140.1 K at a particle density of 0.843 σ -3 or a molar volume of 18.5 cm 3 /mole. The corresponding experimental result is -137.9 K at a particle density of 0.797 σ -3 or a molar volume of 19.6 cm 3 /mole

Biogasification of solid wastes by two-phase anaerobic fermentation

International Nuclear Information System (INIS)

Ghosh, S.; Vieitez, E.R.; Liu, T.; Kato, Y.

1997-01-01

Municipal, industrial and agricultural solid wastes, and biomass deposits, cause large-scale pollution of land and water. Gaseous products of waste decomposition pollute the air and contribute to global warming. This paper describes the development of a two-phase fermentation system that alleviates methanogenic inhibition encountered with high-solids feed, accelerates methane fermentation of the solid bed, and captures methane (renewable energy) for captive use to reduce global warming. The innovative system consisted of a solid bed reactor packed with simulated solid waste at a density of 160 kg/m 3 and operated with recirculation of the percolated culture (bioleachate) through the bed. A rapid onset of solids hydrolysis, acidification, denitrification and hydrogen gas formation was observed under these operating conditions. However, these fermentative reactions stopped at a total fatty acids concentration of 13,000 mg/l (as acetic) at pH 5, with a reactor head-gas composition of 75 percent carbon dioxide, 20 percent nitrogen, 2 percent hydrogen and 3 percent methane. Fermentation inhibition was alleviated by moving the bioleachate to a separate methane-phase fermenter, and recycling methanogenic effluents at pH 7 to the solid bed. Coupled operation of the two reactors promoted methanogenic conversion of the high-solids feed. (author)

Method for making a low density polyethylene waste form for safe disposal of low level radioactive material

Science.gov (United States)

Colombo, P.; Kalb, P.D.

1984-06-05

In the method of the invention low density polyethylene pellets are mixed in a predetermined ratio with radioactive particulate material, then the mixture is fed through a screw-type extruder that melts the low density polyethylene under a predetermined pressure and temperature to form a homogeneous matrix that is extruded and separated into solid monolithic waste forms. The solid waste forms are adapted to be safely handled, stored for a short time, and safely disposed of in approved depositories.

Computational Benchmarking for Ultrafast Electron Dynamics: Wave Function Methods vs Density Functional Theory.

Science.gov (United States)

Oliveira, Micael J T; Mignolet, Benoit; Kus, Tomasz; Papadopoulos, Theodoros A; Remacle, F; Verstraete, Matthieu J

2015-05-12

Attosecond electron dynamics in small- and medium-sized molecules, induced by an ultrashort strong optical pulse, is studied computationally for a frozen nuclear geometry. The importance of exchange and correlation effects on the nonequilibrium electron dynamics induced by the interaction of the molecule with the strong optical pulse is analyzed by comparing the solution of the time-dependent Schrödinger equation based on the correlated field-free stationary electronic states computed with the equationof-motion coupled cluster singles and doubles and the complete active space multi-configurational self-consistent field methodologies on one hand, and various functionals in real-time time-dependent density functional theory (TDDFT) on the other. We aim to evaluate the performance of the latter approach, which is very widely used for nonlinear absorption processes and whose computational cost has a more favorable scaling with the system size. We focus on LiH as a toy model for a nontrivial molecule and show that our conclusions carry over to larger molecules, exemplified by ABCU (C10H19N). The molecules are probed with IR and UV pulses whose intensities are not strong enough to significantly ionize the system. By comparing the evolution of the time-dependent field-free electronic dipole moment, as well as its Fourier power spectrum, we show that TD-DFT performs qualitatively well in most cases. Contrary to previous studies, we find almost no changes in the TD-DFT excitation energies when excited states are populated. Transitions between states of different symmetries are induced using pulses polarized in different directions. We observe that the performance of TD-DFT does not depend on the symmetry of the states involved in the transition.

Polydispersity effect on solid-fluid transition in hard sphere systems

KAUST Repository

Nogawa, T.

2010-02-01

The solid-fluid transition of the hard elastic particle system with size polydispersity is studied by molecular dynamics simulations. Using nonequilibrium relaxation from the mixed initial condition we determines the melting point where the first order transition between the solid, fcc crystal, and fluid states occurs. It is found that the density gap between the bistable states decreases with increasing the strength of the polydispersity and continuously approaches to zero at the critical point. © 2010.

Solid-immersion fluorescence microscopy with increased emission and super resolution

Energy Technology Data Exchange (ETDEWEB)

Liau, Z. L.; Porter, J. M. [Lincoln Laboratory, Massachusetts Institute of Technology, Lexington, Massachusetts 02420 (United States); Liau, A. A.; Chen, J. J. [Institute for Medical Engineering and Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Salmon, W. C. [Whitehead Institute, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Sheu, S. S. [Department of Medicine, Jefferson Medical College, Philadelphia, Pennsylvania 19107 (United States)

2015-01-07

We investigate solid-immersion fluorescence microscopy suitable for super-resolution nanotechnology and biological imaging, and have observed limit of resolution as small as 15 nm with microspheres, mitochondria, and chromatin fibers. We have further observed that fluorescence efficiency increases with excitation power density, implicating appreciable stimulated emission and increased resolution. We discuss potential advantages of the solid-immersion microscopy, including combined use with previously established super-resolution techniques for reaching deeper beyond the conventional diffraction limit.

Ultrasound imaging for quantitative evaluation of magnetic density separation

NARCIS (Netherlands)

Sanaee, S.A.

2013-01-01

This thesis is dedicated to an investigation of the potential and technological possibilities of an inline ultrasound system as a quality control system for wet recycling of solid waste. The main targeted recycling technology is magnetic density separation (MDS), a novel technique that was

Standard High Solids Vessel Design De-inventory Simulant Qualification

Energy Technology Data Exchange (ETDEWEB)

Fiskum, Sandra K. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Burns, Carolyn A.M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Gauglitz, Phillip A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Linn, Diana T. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Peterson, Reid A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Smoot, Margaret R. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

2017-09-12

The Hanford Tank Waste Treatment and Immobilization Plant (WTP) is working to develop a Standard High Solids Vessel Design (SHSVD) process vessel. To support testing of this new design, WTP engineering staff requested that a Newtonian simulant be developed that would represent the de-inventory (residual high-density tank solids cleanout) process. Its basis and target characteristics are defined in 24590-WTP-ES-ENG-16-021 and implemented through PNNL Test Plan TP-WTPSP-132 Rev. 1.0. This document describes the de-inventory Newtonian carrier fluid (DNCF) simulant composition that will satisfy the basis requirement to mimic the density (1.18 g/mL ± 0.1 g/mL) and viscosity (2.8 cP ± 0.5 cP) of 5 M NaOH at 25 °C.1 The simulant viscosity changes significantly with temperature. Therefore, various solution compositions may be required, dependent on the test stand process temperature range, to meet these requirements. Table ES.1 provides DNCF compositions at selected temperatures that will meet the density and viscosity specifications as well as the temperature range at which the solution will meet the acceptable viscosity tolerance.

Picosecond KrF laser interaction with solid targets

International Nuclear Information System (INIS)

Smith, R.A.; Barrow, V.; Edwards, J.; Kiehn, G.; Wark, J.; Willi, O.; Barr, J.; Everall, N.; Hooker, C.; Ross, T.; Shaw, M.; Turcu, E.

1988-01-01

The recently developed high power KrF system at the Rutherford Appleton Laboratory has been used to heat solid targets with laser energies of up to 1 Joule in 3ps. Single shot irradiances of up to 10 17 Wcm -2 were achieved at the target surface. A number of diagnostics were used to investigate the plasmas produced. These included time integrated and time resolved X-ray and VUV spectroscopy. The plasma temperature was obtained from X-ray line ratios, and the plasma density from Stark broadening. When ASE background containing about 20% of the short pulse energy in a 10ns interval was present, the X0ray spectra indicated an electron temperature of about 400ev and a density of a few times 10 22 cm -2 . If however the prepulse level was kept to below 10 -3 of the main pulse, measurements indicated a plasmas with temperatures of 400ev at close to solid density. The production of hot electrons was investigated using titanium targets overcoated with CH, and observing the Ti Κα emission. These measurements also confirmed the low prepulse level, since Κα emission was weak when only 0.5 microns of plastic overcoat was used. These experimental results were simulated and observations and simulations are discussed

Liquid-solid transition in the bond particle model for elemental semiconductors

International Nuclear Information System (INIS)

Badirkhan, Z.; Tosi, M.P.; Rovere, M.

1991-07-01

Freezing of Silicon and Germanium involves a reconstruction of covalent tetrahedral bonds from a metallic liquid having density and coordination then the solid. We first contrast the metallic liquid structure of Germanium with that of its semiconducting amorphous state, in order to emphasize the changes in the atomic structure factor that arise from reconstruction of the interatomic bonds. We then use the density wave theory of freezing to discuss the liquid-solid transition within a pseudoclassical model, which describes the liquid structure by means of partial structure factors giving the pair correlations between atoms and bond particles. The phase transition is viewed as a freezing of the bonds driven by tetrahedrally constrained attractions between ionic cores and valence electrons and accompanied by an opening of the structure to allow long-range connectivity of tetrahedral atomic units. Quantitative calculations on the bond particle model illustrate the relationship between the liquid structure and the microscopic Fourier components of the single-particle densities of atoms and bonds. In further support of this picture, we also present calculations for freezing of a liquid having the density and the atomic structure of compacted amorphous Germanium. (author). 25 refs, 2 figs, 2 tabs

Three-body interactions in liquid and solid hydrogen: Evidence from vibrational spectroscopy

Science.gov (United States)

Hinde, Robert

2008-03-01

In the cryogenic low-density liquid and solid phases of H2 and D2, the H2 and D2 molecules retain good rotational and vibrational quantum numbers that characterize their internal degrees of freedom. High-resolution infrared and Raman spectroscopic experiments provide extremely sensitive probes of these degrees of freedom. We present here fully-first-principles calculations of the infrared and Raman spectra of liquid and solid H2 and D2, calculations that employ a high-quality six-dimensional coupled-cluster H2-H2 potential energy surface and quantum Monte Carlo treatments of the single-molecule translational degrees of freedom. The computed spectra agree very well with experimental results once we include three-body interactions among the molecules, interactions which we also compute using coupled-cluster quantum chemical methods. We predict the vibrational spectra of liquid and solid H2 at several temperatures and densities to provide a framework for interpreting recent experiments designed to search for superfluid behavior in small H2 droplets. We also present preliminary calculations of the spectra of mixed H2/D2 solids that show how positional disorder affects the spectral line shapes in these systems.

Molecular Solid EOS based on Quasi-Harmonic Oscillator approximation for phonons

Energy Technology Data Exchange (ETDEWEB)

Menikoff, Ralph [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2014-09-02

A complete equation of state (EOS) for a molecular solid is derived utilizing a Helmholtz free energy. Assuming that the solid is nonconducting, phonon excitations dominate the specific heat. Phonons are approximated as independent quasi-harmonic oscillators with vibrational frequencies depending on the specific volume. The model is suitable for calibrating an EOS based on isothermal compression data and infrared/Raman spectroscopy data from high pressure measurements utilizing a diamond anvil cell. In contrast to a Mie-Gruneisen EOS developed for an atomic solid, the specific heat and Gruneisen coefficient depend on both density and temperature.

A hydronitrogen solid: high pressure ab initio evolutionary structure searches

International Nuclear Information System (INIS)

Hu Anguang; Zhang Fan

2011-01-01

High pressure ab initio evolutionary structure searches resulted in a hydronitrogen solid with a composition of (NH) 4 . The structure searches also provided two molecular isomers, ammonium azide (AA) and trans-tetrazene (TTZ) which were previously discovered experimentally and can be taken as molecular precursors for high pressure synthesis of the hydronitrogen solid. The computed pressure versus enthalpy diagram showed that the transformation pressure to the hydronitrogen solid is 36 GPa from AA and 75 GPa from TTZ. Its metastability was analyzed by the phonon dispersion spectrum and room-temperature vibrational density of state together with the transformation energy barrier back to molecular phases at 298 K. The predicted energy barrier of 0.21 eV/atom means that the proposed hydronitrogen solid should be very stable at ambient conditions. (fast track communication)

Rapid estimate of solid volume in large tuff cores using a gas pycnometer

Energy Technology Data Exchange (ETDEWEB)

Thies, C. [ed.; Geddis, A.M.; Guzman, A.G. [and others

1996-09-01

A thermally insulated, rigid-volume gas pycnometer system has been developed. The pycnometer chambers have been machined from solid PVC cylinders. Two chambers confine dry high-purity helium at different pressures. A thick-walled design ensures minimal heat exchange with the surrounding environment and a constant volume system, while expansion takes place between the chambers. The internal energy of the gas is assumed constant over the expansion. The ideal gas law is used to estimate the volume of solid material sealed in one of the chambers. Temperature is monitored continuously and incorporated into the calculation of solid volume. Temperature variation between measurements is less than 0.1{degrees}C. The data are used to compute grain density for oven-dried Apache Leap tuff core samples. The measured volume of solid and the sample bulk volume are used to estimate porosity and bulk density. Intrinsic permeability was estimated from the porosity and measured pore surface area and is compared to in-situ measurements by the air permeability method. The gas pycnometer accommodates large core samples (0.25 m length x 0.11 m diameter) and can measure solid volume greater than 2.20 cm{sup 3} with less than 1% error.

Achievement of solid-state plasma fusion ('Cold-Fusion')

International Nuclear Information System (INIS)

Arata, Yoshiaki; Zhang, Yue-Chang

1995-01-01

Using a 'QMS' (Quadrupole Mass Spectrometer), the authors detected a significantly large amount (10 20 -10 21 [cm -3 ]) of helium ( 2 4 He), which was concluded to have been produced by a deuterium nuclear reaction within a host solid. These results were found to be fully repeatable and supported the authors' proposition that solid state plasma fusion ('Cold Fusion') can be generated in energetic deuterium Strongly Coupled Plasma ('SC-plasma'). This fusion reaction is thought to be sustained by localized 'Latticequake' in a solid-state media with the deuterium density equivalent to that of the host solid. While exploring this basic proposition, the characteristic differences when compared with ultra high temperature-state plasma fusion ('Hot Fusion') are clarified. In general, the most essential reaction product in both types of the deuterium plasma fusion is considered to be helium, irrespective of the 'well-known and/or unknown reactions', which is stored within the solid-state medium in abundance as a 'Residual Product', but which generally can not enter into nor be released from host-solid at a room temperature. Even measuring instruments with relatively poor sensitivity should be able to easily detect such residual helium. An absence of residual helium means that no nuclear fusion reaction has occurred, whereas its presence provides crucial evidence that nuclear fusion has, in fact, occurred in the solid. (author)

Roles of pinning strength and density in vortex melting

International Nuclear Information System (INIS)

Obaidat, I M; Khawaja, U Al; Benkraouda, M

2008-01-01

We have investigated the role of pinning strength and density on the equilibrium vortex-lattice to vortex-liquid phase transition under several applied magnetic fields. This study was conducted using a series of molecular dynamic simulations on several samples with different strengths and densities of pinning sites which are arranged in periodic square arrays. We have found a single solid-liquid vortex transition when the vortex filling factor n>1. We have found that, for fixed pinning densities and strengths, the melting temperature, T m , decreases almost linearly with increasing magnetic field. Our results provide direct numerical evidence for the significant role of both the strength and density of pinning centers on the position of the melting line. We have found that the vortex-lattice to vortex-liquid melting line shifts up as the pinning strength or the pinning density was increased. The effect on the melting line was found to be more pronounced at small values of strength and density of pinning sites

Impulse approximation in solid helium

International Nuclear Information System (INIS)

Glyde, H.R.

1985-01-01

The incoherent dynamic form factor S/sub i/(Q, ω) is evaluated in solid helium for comparison with the impulse approximation (IA). The purpose is to determine the Q values for which the IA is valid for systems such a helium where the atoms interact via a potential having a steeply repulsive but not infinite hard core. For 3 He, S/sub i/(Q, ω) is evaluated from first principles, beginning with the pair potential. The density of states g(ω) is evaluated using the self-consistent phonon theory and S/sub i/(Q,ω) is expressed in terms of g(ω). For solid 4 He resonable models of g(ω) using observed input parameters are used to evaluate S/sub i/(Q,ω). In both cases S/sub i/(Q, ω) is found to approach the impulse approximation S/sub IA/(Q, ω) closely for wave vector transfers Q> or approx. =20 A -1 . The difference between S/sub i/ and S/sub IA/, which is due to final state interactions of the scattering atom with the remainder of the atoms in the solid, is also predominantly antisymmetric in (ω-ω/sub R/), where ω/sub R/ is the recoil frequency. This suggests that the symmetrization procedure proposed by Sears to eliminate final state contributions should work well in solid helium

Excited state populations and charge-exchange of fast ions in solids

International Nuclear Information System (INIS)

Miller, P.D.; Sofield, C.J.; Woods, C.J.

1984-01-01

Excited state populations and charge state fractions of 445 MeV Cl ions have been measured for a range of thicknesses of solid C targets. Cross sections for electron capture, loss, excitation and excited state quenching have been determined and these data are found to predict a quantitative difference between equilibrium charge state distributions from gases and solids for a special case of the Bohr-Lindhard density effect model. 8 references, 1 figure, 1 table

Reuse of solid petroleum waste in the manufacture of porcelain stoneware tile.

Science.gov (United States)

Pinheiro, B C A; Holanda, J N F

2013-03-30

This study investigates the incorporation of solid petroleum waste as raw material into a porcelain stoneware tile body, in replacement to natural kaolin material by up to 5 wt.%. Tile formulations containing solid petroleum waste were pressed and fired at 1240 °C by using a fast-firing cycle. The tile pieces were tested to determine their properties (linear shrinkage, water absorption, apparent density, and flexural strength), sintered microstructure, and leaching toxicity. The results therefore indicated that the growing addition of solid petroleum waste into tile formulations leads to a decrease of linear shrinkage, apparent density, and flexural strength, and to an increase of water absorption of the produced tile materials. It was also found that the replacement of kaolin with solid petroleum waste, in the range up to 2.5 wt.%, allows the production of porcelain stoneware tile (group BIa, ISO 13006 standard). All concentrations of Ag, As, Ba, Cd, Cr (total), Hg, and Pb of the fired porcelain stoneware tile pieces in the leachate comply with the current regulatory limits. These results indicate that the solid petroleum waste could be used for high-quality porcelain stoneware tile production, thus giving rise to a new possibility for an environmentally friendly management of this abundant waste. Copyright © 2013 Elsevier Ltd. All rights reserved.

Efficient, High Power Density Hydrocarbon-Fueled Solid Oxide Stack System, Phase II

Data.gov (United States)

National Aeronautics and Space Administration — Precision Combustion, Inc. (PCI) proposes to develop and demonstrate an innovative high power density design for direct internal reforming of regolith off-gases...

Efficient, high power density hydrocarbon-fueled solid oxide stack system, Phase I

Data.gov (United States)

National Aeronautics and Space Administration — Precision Combustion, Inc. (PCI) proposes to develop and demonstrate an innovative high power density design for direct internal reforming of regolith off-gases...

A conducting polymer nucleation scheme for efficient solid-state supercapacitors on paper

KAUST Repository

Kurra, Narendra; Park, Jihoon; Alshareef, Husam N.

2014-01-01

In this study, a thin nucleation layer is used to tune the morphology of conducting polymer electrodes and to optimize the performance of paper based solid-state supercapacitors. It is found that using an acid-treated poly(3,4-ethylenedioxythiophene):polystyrenesulfonate (PEDOT:PSS) nucleation layer, prior to poly(3,4-ethylenedioxythiophene), PEDOT, electrochemical deposition, gives 5-6 times higher areal capacitance compared to a gold metal nucleation layer. Specifically, PEDOT supercapacitors with a high volumetric capacitance of 327 F cm-3, higher than any other PEDOT based supercapacitors reported in the literature, is achieved on the PEDOT:PSS nucleation layer; for the same devices, an areal capacitance of 242 mF cm-2 and an energy density of 14.5 mW h cm-3 at a power density of 350 mW cm-3 are obtained. Furthermore, these optimized PEDOT/PEDOT:PSS/paper electrodes are employed to fabricate solid-state supercapacitors using aqueous and ion gel electrolytes, with 32 and 11 mF cm-2 cell capacitance, respectively. The solid-state PEDOT device showed an energy density of 1.5 mW h cm-3 (normalised to the volume of the whole cell, including both the electrodes and the electrolyte), which is higher than the best reported ppy/paper (E = 1 mW h cm-3) and PAni/pencil/paper (E = 0.32 mW h cm-3) solid-state devices. The cycling performance showed that capacitance retention up to 80% is achieved after 10000 cycles. This journal is

A conducting polymer nucleation scheme for efficient solid-state supercapacitors on paper

KAUST Repository

Kurra, Narendra

2014-08-19

In this study, a thin nucleation layer is used to tune the morphology of conducting polymer electrodes and to optimize the performance of paper based solid-state supercapacitors. It is found that using an acid-treated poly(3,4-ethylenedioxythiophene):polystyrenesulfonate (PEDOT:PSS) nucleation layer, prior to poly(3,4-ethylenedioxythiophene), PEDOT, electrochemical deposition, gives 5-6 times higher areal capacitance compared to a gold metal nucleation layer. Specifically, PEDOT supercapacitors with a high volumetric capacitance of 327 F cm-3, higher than any other PEDOT based supercapacitors reported in the literature, is achieved on the PEDOT:PSS nucleation layer; for the same devices, an areal capacitance of 242 mF cm-2 and an energy density of 14.5 mW h cm-3 at a power density of 350 mW cm-3 are obtained. Furthermore, these optimized PEDOT/PEDOT:PSS/paper electrodes are employed to fabricate solid-state supercapacitors using aqueous and ion gel electrolytes, with 32 and 11 mF cm-2 cell capacitance, respectively. The solid-state PEDOT device showed an energy density of 1.5 mW h cm-3 (normalised to the volume of the whole cell, including both the electrodes and the electrolyte), which is higher than the best reported ppy/paper (E = 1 mW h cm-3) and PAni/pencil/paper (E = 0.32 mW h cm-3) solid-state devices. The cycling performance showed that capacitance retention up to 80% is achieved after 10000 cycles. This journal is

Experimental investigation on lithium hydride hydrolysis

International Nuclear Information System (INIS)

S Charton; F Delaunay; L Saviot; F Bernard; C Maupoix

2006-01-01

In order to have a better understanding of LiH reaction with water, several experimental techniques were investigated and tested to determine whether they were suitable or not in a kinetic purpose. Among them, Raman spectroscopy and X-Ray photoelectrons spectroscopy (XPS) gave particularly interesting results and are extensively used in the field of our kinetic and phenomenological study of H 2 production by LiH hydrolysis. (authors)

Zinc composite anode for batteries with solid electrolyte

Science.gov (United States)

Tedjar, F.; Melki, T.; Zerroual, L.

A new negative composite anode for batteries with a solid electrolyte is studied. Using a complex of zinc ammonium chloride mixed with zinc metal powder, the advantage of the Zn/Zn 2+ electrode ( e = -760 mV) is kept while the energy density and the shelf-life of the battery are increased.

The effect of high antigen density on solid-phase radioimmunoassays for antibody regardless of immunoglobulin class

International Nuclear Information System (INIS)

Rubin, R.L.; Hardtke, M.A.; Carr, R.I.

1980-01-01

Human sera containing antibody to casein or to bovine serum albumin were used to assess the validity and utility of a solid-phase assay for quantitating antibody activity. Rabbit anti-human immunoglobulin radiolabeled with 125 I and capable of reacting with all human immunoglobulin classes was used to detect antibody bound to antigen immobilized to polystyrene tubes by a new covalent technique. This method results in very high antigen concentrations in highly stable association with polystyrene tubes. Kinetic and absorption studies demonstrated that low avidity antibodies are better detected when antigen is immobilized by the covalent method than when passively adsorbed. Conditions are described for minimizing artifactual interactions and for obtaining results similar to those obtained with conventional, liquid-phase assays. Failure to reach equilibrium in solid-phase assays and other problems are proposed to explain, in part, the inability to obtain a better correlation between solid- and liquid-phase immunoassays. (Auth.)

The role of solid-solid phase transitions in mantle convection

Science.gov (United States)

Faccenda, Manuele; Dal Zilio, Luca

2017-01-01

With changing pressure and temperature conditions, downwelling and upwelling crustal and mantle rocks experience several solid-solid phase transitions that affect the mineral physical properties owing to structural changes in the crystal lattice and to the absorption or release of latent heat. Variations in density, together with phase boundary deflections related to the non-null reaction slope, generate important buoyancy forces that add to those induced by thermal perturbations. These buoyancy forces are proportional to the density contrast between reactant and product phases, their volume fraction, the slope and the sharpness of the reaction, and affect the style of mantle convection depending on the system composition. In a homogeneous pyrolitic mantle there is little tendency for layered convection, with slabs that may stagnate in the transition zone because of the positive buoyancy caused by post-spinel and post-ilmenite reactions, and hot plumes that are accelerated by phase transformations in the 600-800 km depth range. By adding chemical and mineralogical heterogeneities as on Earth, phase transitions introduce bulk rock and volatiles filtering effects that generate a compositional gradient throughout the entire mantle, with levels that are enriched or depleted in one or more of these components. Phase transitions often lead to mechanical softening or hardening that can be related to a different intrinsic mechanical behaviour and volatile solubility of the product phases, the heating or cooling associated with latent heat, and the transient grain size reduction in downwelling cold material. Strong variations in viscosity would enhance layered mantle convection, causing slab stagnation and plume ponding. At low temperatures and relatively dry conditions, reactions are delayed due to the sluggish kinetics, so that non-equilibrium phase aggregates can persist metastably beyond the equilibrium phase boundary. Survival of low-density metastable olivine

Solid-state NMR studies of form I of atorvastatin calcium.

Science.gov (United States)

Wang, Wei David; Gao, Xudong; Strohmeier, Mark; Wang, Wei; Bai, Shi; Dybowski, Cecil

2012-03-22

Solid-state (13)C, (19)F, and (15)N magic angle spinning NMR studies of Form I of atorvastatin calcium are reported, including chemical shift tensors of all resolvable carbon sites and fluorine sites. The complete (13)C and (19)F chemical shift assignments are given based on an extensive analysis of (13)C-(1)H HETCOR and (13)C-(19)F HETCOR results. The solid-state NMR data indicate that the asymmetric unit of this material contains two atorvastatin molecules. A possible structure of Form I of atorvastatin calcium (ATC-I), derived from solid-state NMR data and density functional theory calculations of various structures, is proposed for this important active pharmaceutical ingredient (API).

Friction mechanisms and interfacial slip at fluid-solid interfaces

CERN Document Server

Leger, L

2003-01-01

We present series of experiments based on near field laser velocimetry, developed to characterize the friction mechanisms at fluid-solid interfaces. For polymers, entangled polymer melts are sheared against smooth solid surfaces, covered by surface attached polymer chains of the same chemical species, having a controlled surface density. Direct measurements of the interfacial velocity and of the shear force allow identification of the molecular mechanisms of friction. Depending on the value of the inverse of the shear rate experienced by the polymer compared to the reptation time, the transition between a regime of high and a regime of low friction observed when increasing the shear rate can be related to disentanglement or to the extraction of the surface chains from the bulk polymer. Surfaces with adjusted friction properties can thus be designed by choosing chain anchored length and surface density. For simple fluids, the direct measurements of the interfacial velocity show that, contrary to the usual hypo...

Longitudinal gas-density profilometry for plasma-wakefield acceleration targets

Science.gov (United States)

Schaper, Lucas; Goldberg, Lars; Kleinwächter, Tobias; Schwinkendorf, Jan-Patrick; Osterhoff, Jens

2014-03-01

Precise tailoring of plasma-density profiles has been identified as one of the critical points in achieving stable and reproducible conditions in plasma wakefield accelerators. Here, the strict requirements of next generation plasma-wakefield concepts, such as hybrid-accelerators, with densities around 1017 cm-3 pose challenges to target fabrication as well as to their reliable diagnosis. To mitigate these issues we combine target simulation with fabrication and characterization. The resulting density profiles in capillaries with gas jet and multiple in- and outlets are simulated with the fluid code OpenFOAM. Satisfactory simulation results then are followed by fabrication of the desired target shapes with structures down to the 10 μm level. The detection of Raman scattered photons using lenses with large collection solid angle allows to measure the corresponding longitudinal density profiles at different number densities and allows a detection sensitivity down to the low 1017 cm-3 density range at high spatial resolution. This offers the possibility to gain insight into steep density gradients as for example in gas jets and at the plasma-to-vacuum transition.

Estimation of restaurant solid waste generation rates

International Nuclear Information System (INIS)

Heck, H.H.; Major, I.

2002-01-01

Most solid waste utilities try to create a billing schedule that is proportional to solid waste generation rates. This research was trying to determine if the current billing rate structure was appropriate or if a different rate structure should be implemented. A multiple regression model with forward stepwise addition was developed which accurately predicts weekly solid waste generation rates for restaurants. The model was based on a study of daily solid waste generation at twenty-one different businesses. The weight and volume of solid waste generated was measure daily for two weeks during the winter and two weeks during the summer. Researchers followed the collection truck and measured the volume and weight of the container contents. Data was collected on the following independent variables describing each establishment; weight of waste per collection, volume per collection, container utilization factor, building area, contract haulers bill, yearly property tax, yearly solid waste tax, average number of collections per week, type of restaurant, modal number of collections per week, storage container size, waste density, number of employees, number of hours open per week, and weekly collection capacity (collections per week times storage container size). Independent variables were added to the regression equation based on their partial correlation coefficient and confidence level. The regression equations developed had correlation coefficients of 0.87 to 1.00, which was much better than the correlation coefficient (0.84) of an existing model DeGeare and Ongerth (1971) and a correlation coefficient of 0.54 based on the current solid waste disposal tax. (author)

Physics of solids

CERN Document Server

Ketterson, John B

2016-01-01

This comprehensive text covers the basic physics of the solid state starting at an elementary level suitable for undergraduates but then advancing, in stages, to a graduate and advanced graduate level. In addition to treating the fundamental elastic, electrical, thermal, magnetic, structural, electronic, transport, optical, mechanical and compositional properties, we also discuss topics like superfluidity and superconductivity along with special topics such as strongly correlated systems, high-temperature superconductors, the quantum Hall effects, and graphene. Particular emphasis is given to so-called first principles calculations utilizing modern density functional theory which for many systems now allow accurate calculations of the electronic, magnetic, and thermal properties.

Plasma density measurements on refuelling by solid hydrogen pellets in a rotating plasma

International Nuclear Information System (INIS)

Joergensen, L.W.; Sillesen, A.H.

1978-01-01

The refuelling of a plasma by solid hydrogen pellets situated in the plasma is investigated. Nearly half of the pellet material is evaporated and seems to be completely ionized, resulting in an increase of the amount of plasma equivalent to one third of the total amount of plasma without refuelling. The gross behaviour of the plasma is not changed. (author)

Zinc composite anode for batteries with solid electrolyte

Energy Technology Data Exchange (ETDEWEB)

Tedjar, F.; Melki, T.; Zerroual, L. (Setif Univ. (Algeria). Unite de Recherche Electrochimie)

1992-05-01

A new negative composite anode for batteries with a solid electrolyte is studied. Using a complex of zinc ammonium chloride mixed with zinc metal powder, the advantage of the Zn/Zn[sup 2+] electrode (e = -760 mV) is kept while the energy density and the shelf-life of the battery are increased. (orig.).

Conductrometric, density and thermal measurements of the M2S2O7 (M = Na, K, Rb, Cs) salts

DEFF Research Database (Denmark)

Hatem, Gerard; Abdoun, Fatma; Gaune-Escard, Marcelle

1998-01-01

Physico-chemical properties, such as densities, conductivities, enthalpies of phase transitions and melting points, have been measured and summarised for the alkali pyrosulphates Na2S2O7, K2S2O7, Rb2S2O7, CS2S2O7. The densities of the molten pyrosulphates could be expressed by the linear expression...... pyrosulphates the temperatures of fusion, the enthalpies and entropies of fusion and possible solid-solid transitions together with the molar heat capacities of the solid and liquid pyrosulphates at 300-800 K, have been obtained and discussed in relation to the conductrometric measurements and the few related...

Recent advances in density functional methods, pt. 1-2

CERN Document Server

Chong, Delano P

1995-01-01

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the

Elastic Metamaterials with Simultaneously Negative Effective Shear Modulus and Mass Density

KAUST Repository

Wu, Ying; Lai, Yun; Zhang, Zhao-Qing

2011-01-01

We propose a type of elastic metamaterial comprising fluid-solid composite inclusions which can possess a negative shear modulus and negative mass density over a large frequency region. Such a material has the unique property that only transverse

Testing the system detection unit for measuring solid minerals bulk density

Science.gov (United States)

Voytyuk, I. N.; Kopteva, A. V.

2017-10-01

The paper provides a brief description of the system for measuring flux per volume of solid minerals via example of mineral coal. The paper discloses the operational principle of the detection unit. The paper provides full description of testing methodology, as well as practical implementation of the detection unit testing. This paper describes the removal of two data arrays via the channel of scattered anddirect radiation for the detection units of two generations. This paper describes Matlab software to determine the statistical characteristics of the studied objects. The mean value of pulses per cycles, and pulse counting inaccuracy relatively the mean value were determined for the calculation of the stability account of the detection units.

Optical Absorption in Molecular Crystals from Time-Dependent Density Functional Theory

Science.gov (United States)

2017-04-23

Our approach represents a full solid-state calculation, allowing for polarization ef- fects while still capable of capturing inter-molecular dis...AFRL-AFOSR-UK-TR-2017-0030 Optical absorption in molecular crystals from time-dependent density functional theory Leeor Kronik WEIZMANN INSTITUTE OF...from time-dependent density functional theory 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA9550-15-1-0290 5c.  PROGRAM ELEMENT NUMBER 61102F 6. AUTHOR(S

Solid Waste Disposal in Chinese Cities: An Evaluation of Local Performance

Directory of Open Access Journals (Sweden)

Boya Zhou

2017-12-01

Full Text Available China meets increasingly serious solid waste problems and has adopted various policies in response in recent years. Meanwhile, few studies have investigated the performance of solid waste disposal through statistical analysis with empirical data. This study examines provincial resource use policy’s influence on the comprehensive utilization rate of industrial solid waste in Chinese cities. Through comparing results for statistical analysis in the year 2009 and 2015 by multiple linear regression analysis, this study analyzes similarities and differences in the drivers for solid waste disposal in the era of the 11th Five-Year Plan and the 12th Five-Year Plan in China. It finds that the adoption of resource use policy positively increases the comprehensive utilization rate of industrial solid waste. Other factors such as industrial SO2 emission, local environmental regulations, GDP per capita, population density and educational level also affect industrial solid waste disposal. Therefore, China should continue implementing solid waste disposal policies, upgrade current industrial systems, push forward economic and social reform and increase environmental education to enhance the effectiveness of solid waste disposal for long-term sustainable development.

Radiation-induced defect-formation in lithium hydride and deuteride monocrystals. [Electron and X-ray irradiation

Energy Technology Data Exchange (ETDEWEB)

Pustovarov, V.A.; Betenekova, T.A.; Zav' yalov, N.A.; Cholakh, S.O. (Ural' skij Politekhnicheskij Inst., Sverdlovsk (USSR))

1983-08-01

Methods of stationary and pulse absorption spectroscopy were used to investigate into processes of formation and decay of radiation defects in cubic LiH and LiD crystals. F- and V-centers form at low temperatures during crystal irradiation by photons, creating excitons selectively, accelerator electrons, X-ray radiation. Analysis of possible mechanisms of defect formation shows that radiation defect formation in LiH is based on radiationless exciton decay. It is shown that efficiency of F- and V-centers generation in pure and impure crystals in 80-298 K range is the same. Exciton decay with formation of Frenkel radiation defects in pure LiH and LiD crystals takes place, probably, in regular crystal lattice points. Process of radiation defect formation as a result of near activator exciton decay takes place in impure LiH-Na, LiD-Na crystals.

Crosslinked Polymer Ionic Liquid/Ionic Liquid Blends Prepared by Photopolymerization as Solid-State Electrolytes in Supercapacitors.

Science.gov (United States)

Wang, Po-Hsin; Wang, Tzong-Liu; Lin, Wen-Churng; Lin, Hung-Yin; Lee, Mei-Hwa; Yang, Chien-Hsin

2018-04-07

A photopolymerization method is used to prepare a mixture of polymer ionic liquid (PIL) and ionic liquid (IL). This mixture is used as a solid-state electrolyte in carbon nanoparticle (CNP)-based symmetric supercapacitors. The solid electrolyte is a binary mixture of a PIL and its corresponding IL. The PIL matrix is a cross-linked polyelectrolyte with an imidazole salt cation coupled with two anions of Br - in PIL-M-(Br) and TFSI - in PIL-M-(TFSI), respectively. The corresponding ionic liquids have imidazolium salt cation coupled with two anions of Br - and TFSI - , respectively. This study investigates the electrochemical characteristics of PILs and their corresponding IL mixtures used as a solid electrolyte in supercapacitors. Results show that a specific capacitance, maximum power density and energy density of 87 and 58 F·g - ¹, 40 and 48 kW·kg - ¹, and 107 and 59.9 Wh·kg - ¹ were achieved in supercapacitors based on (PIL-M-(Br)) and (PIL-M-(TFSI)) solid electrolytes, respectively.

Dynamic Aspects of Solid Solution Cathodes for Electrochemical Power Sources

DEFF Research Database (Denmark)

Atlung, Sven; West, Keld; Jacobsen, Torben

1979-01-01

Battery systems based on alkali metal anodes and solid solution cathodes,i.e., cathodes based on the insertion of the alkali cation in a "host lattice,"show considerable promise for high energy density storage batteries. Thispaper discusses the interaction between battery requirements...

Density functional theory

International Nuclear Information System (INIS)

Freyss, M.

2015-01-01

This chapter gives an introduction to first-principles electronic structure calculations based on the density functional theory (DFT). Electronic structure calculations have a crucial importance in the multi-scale modelling scheme of materials: not only do they enable one to accurately determine physical and chemical properties of materials, they also provide data for the adjustment of parameters (or potentials) in higher-scale methods such as classical molecular dynamics, kinetic Monte Carlo, cluster dynamics, etc. Most of the properties of a solid depend on the behaviour of its electrons, and in order to model or predict them it is necessary to have an accurate method to compute the electronic structure. DFT is based on quantum theory and does not make use of any adjustable or empirical parameter: the only input data are the atomic number of the constituent atoms and some initial structural information. The complicated many-body problem of interacting electrons is replaced by an equivalent single electron problem, in which each electron is moving in an effective potential. DFT has been successfully applied to the determination of structural or dynamical properties (lattice structure, charge density, magnetisation, phonon spectra, etc.) of a wide variety of solids. Its efficiency was acknowledged by the attribution of the Nobel Prize in Chemistry in 1998 to one of its authors, Walter Kohn. A particular attention is given in this chapter to the ability of DFT to model the physical properties of nuclear materials such as actinide compounds. The specificities of the 5f electrons of actinides will be presented, i.e., their more or less high degree of localisation around the nuclei and correlations. The limitations of the DFT to treat the strong 5f correlations are one of the main issues for the DFT modelling of nuclear fuels. Various methods that exist to better treat strongly correlated materials will finally be presented. (author)

The solid-state terahertz spectrum of MDMA (Ecstasy) - A unique test for molecular modeling assignments

Science.gov (United States)

Allis, Damian G.; Hakey, Patrick M.; Korter, Timothy M.

2008-10-01

The terahertz (THz, far-infrared) spectrum of 3,4-methylene-dioxymethamphetamine hydrochloride (Ecstasy) is simulated using solid-state density functional theory. While a previously reported isolated-molecule calculation is noteworthy for the precision of its solid-state THz reproduction, the solid-state calculation predicts that the isolated-molecule modes account for only half of the spectral features in the THz region, with the remaining structure arising from lattice vibrations that cannot be predicted without solid-state molecular modeling. The molecular origins of the internal mode contributions to the solid-state THz spectrum, as well as the proper consideration of the protonation state of the molecule, are also considered.

Optical and thermal energy discharge from tritiated solid hydrogen

International Nuclear Information System (INIS)

Magnotta, F.; Mapoles, E.R.; Collins, G.W.; Souers, P.C.

1991-01-01

The authors are investigating mechanisms of energy storage and release in tritiated solid hydrogens, by a variety of techniques including ESR, NMR and thermal and optical emission. The nuclear decay of a triton in solid hydrogen initiates the conversion of nuclear energy into stored chemical energy by producing unpaired hydrogen atoms which are trapped within the molecular lattice. The ability to store large quantities of atoms in this manner has been demonstrated and can serve as a basis for new forms of high energy density materials. This paper presents preliminary results of a study of the optical emission from solid hydrogen containing tritium over the visible and near infrared (NIR) spectral regions. Specifically, they have studied optical emission from DT and T 2 using CCD, silicon diode and germanium diode arrays. 8 refs., 6 figs

Density determination of sintered ceramic nuclear fuel materials

International Nuclear Information System (INIS)

Landspersky, H.; Medek, J.

1980-01-01

The feasibility was tested of using solids for pycnometric determination of the density of uranium dioxide-based sintered ceramic fuel materials manufactured by the sol-gel method in the shape of spherical particles of 0.7 to 1.0 mm in size and of particles smaller than 200 μm. For fine particles, this is the only usable method of determining their density which is a very important parameter of the fine fraction when it is employed for the manufacture of fuel elements by vibration compacting. The method consists in compacting a mixture of pycnometric material and dispersed particles of uranium dioxide, determining the size and weight of the compact, and in calculating the density of the material measured from the weight of the oxide sample in the mixture. (author)

Solid state phase change materials for thermal energy storage in passive solar heated buildings

Science.gov (United States)

Benson, D. K.; Christensen, C.

1983-11-01

A set of solid state phase change materials was evaluated for possible use in passive solar thermal energy storage systems. The most promising materials are organic solid solutions of pentaerythritol, pentaglycerine and neopentyl glycol. Solid solution mixtures of these compounds can be tailored so that they exhibit solid-to-solid phase transformations at any desired temperature within the range from less than 25 deg to 188 deg. Thermophysical properties such as thermal conductivity, density and volumetric expansion were measured. Computer simulations were used to predict the performance of various Trombe wall designs incorporating solid state phase change materials. Optimum performance was found to be sensitive to the choice of phase change temperatures and to the thermal conductivity of the phase change material. A molecular mechanism of the solid state phase transition is proposed and supported by infrared spectroscopic evidence.

Teaching Density Functional Theory Through Experiential Learning

International Nuclear Information System (INIS)

Narasimhan, Shobhana

2015-01-01

Today, quantum mechanical density functional theory is often the method of choice for performing accurate calculations on atomic, molecular and condensed matter systems. Here, I share some of my experiences in teaching the necessary basics of solid state physics, as well as the theory and practice of density functional theory, in a number of workshops held in developing countries over the past two decades. I discuss the advantages of supplementing the usual mathematically formal teaching methods, characteristic of graduate courses, with the use of visual imagery and analogies. I also describe a successful experiment we carried out, which resulted in a joint publication co-authored by 67 lecturers and students participating in a summer school. (paper)

Solid and papillary epithelial neoplasm of the pancreas : radiologic pathologic correlation

International Nuclear Information System (INIS)

Kim, Ji Hyung; Kim, Ki Whang; Cho, Nam Hoon

1996-01-01

To report variable radiologic manifestastions and to accomplish detailed radiologic-pathologic correlation of solid and papillary epithelial neoplasm of the pancreas. In 23 patients with surgically confirmed solid and papillary epithelial neoplasm, retrospective examination of operative records, gross and micropathologic findings, and radiologic findings including US(n=17), CT(n=23), ERCP(n=9), MRI(n=3) were carried out. On the basis of pathologic findings, detailed analysis of radiologic findings of solid and papillary epithelial neoplasm was then performed. Most pancreatic solid and papillary epithelial neoplasms(n=17) were seen as a mass with heterogeneous internal density consisting of cystic change, hemorrhagic necrosis, and tumor tissue, although the mass con also be seen to be homogeneous(n=6). On gross specimens, a capsule which showed enhancement on the delayed phase of the enhanced CT scan was demonstrated in 22 cases. In was seen as an echogenic rim on the ultrasound images and a low signal rim on the MR images. Calcification of the mass was seen in ten cases, nine of which showed peripheral calcification along the tumor capsule ; five cases showed calcifications within the mass. On pathologic examination, ten cases had a single or multiple cystic appearance ; in seven of these cases, this appeared on CT scan. In addition to usual mixed internal density caused by hemorrhagic necrosis of the tumor, enhanced capsule and internal multicystic appearance on CT scan were other characteristics of pancreatic solid and papillary epithelial neoplasm. These could be useful findings in the radiologic approach and in the differential diagnosis of pancreatic masses

Solids loading evaluation for HB-line scrap recovery filters

International Nuclear Information System (INIS)

Crowder, M.L.

2000-01-01

The HB-Line Scrap Recovery facility uses wire screen filters to remove solids from plutonium-containing solutions transferred from the slab tank dissolvers. At times, the accumulation of solids is large enough to cause blinding (i.e., pluggage) of the filters. If the solids contain undissolved plutonium, significant accumulation of fissile material could impact operations. To address this potential issue, experiments were performed to define the minimum solids required to completely blind a filter. The solids loading experiments were performed by arranging 25- and 10-microm HB-Line filters in series to simulate the equipment in the scrap recovery process. Separate tests were performed using coarse and fine glass frit and cerium oxide powder suspended in 35 wt% sodium nitrate solution using a small turbine mixer. The solution and solids were transferred from a reservoir through the filter housings by vacuum. In each case, the 25-microm filter blinded first and was full of wet cake. After drying and accounting for the sodium nitrate in the filter cake, the following results were obtained. The results of the solids loading tests demonstrated that at least 800 g of solids accumulated in the filter housing before flow stopped. The actual amount of collected material was dependent upon the physical properties of the solids such as density and particle size. The mass of solids collected by the blinded 25-microm filter increased when successively finer solids were used in the experiments. Based on these results, one should anticipate that filters in the HB-Line Scrap Recovery Facility have the potential to collect similar quantities of material before transfer of solution from the dissolvers is severely impacted

Chemical Passivation of Li(exp +)-Conducting Solid Electrolytes

Science.gov (United States)

West, William; Whitacre, Jay; Lim, James

2008-01-01

Plates of a solid electrolyte that exhibits high conductivity for positive lithium ions can now be passivated to prevent them from reacting with metallic lithium. Such passivation could enable the construction and operation of high-performance, long-life lithium-based rechargeable electrochemical cells containing metallic lithium anodes. The advantage of this approach, in comparison with a possible alternative approach utilizing lithium-ion graphitic anodes, is that metallic lithium anodes could afford significantly greater energy-storage densities. A major impediment to the development of such cells has been the fact that the available solid electrolytes having the requisite high Li(exp +)-ion conductivity are too highly chemically reactive with metallic lithium to be useful, while those solid electrolytes that do not react excessively with metallic lithium have conductivities too low to be useful. The present passivation method exploits the best features of both extremes of the solid-electrolyte spectrum. The basic idea is to coat a higher-conductivity, higher-reactivity solid electrolyte with a lower-conductivity, lower-reactivity solid electrolyte. One can then safely deposit metallic lithium in contact with the lower-reactivity solid electrolyte without incurring the undesired chemical reactions. The thickness of the lower-reactivity electrolyte must be great enough to afford the desired passivation but not so great as to contribute excessively to the electrical resistance of the cell. The feasibility of this method was demonstrated in experiments on plates of a commercial high-performance solid Li(exp +)- conducting electrolyte. Lithium phosphorous oxynitride (LiPON) was the solid electrolyte used for passivation. LiPON-coated solid-electrolyte plates were found to support electrochemical plating and stripping of Li metal. The electrical resistance contributed by the LiPON layers were found to be small relative to overall cell impedances.

Inelastic scattering from amorphous solids

International Nuclear Information System (INIS)

Price, D.L.

1985-08-01

The potential of inelastic neutron scattering techniques for surveying various aspects of the dynamics of amorphous solids is briefly reviewed. The recent use of the Intense Pulsed Neutron Source to provide detailed information on the optical vibrations of glasses is discussed in more detail. The density of states represents an averaged quantity which gives information about the general characteristics of the structure and bonding. More extensive information can be obtained by studying the detailed wavevector dependence of the dynamic structure factor. 15 refs., 7 figs

Study on the complex Li-N-H hydrogen storage system

International Nuclear Information System (INIS)

Du, Linnan

2014-01-01

Nowadays the developments of clean energy technologies become more and more necessary and important. Hydrogen-powered vehicles are a promising alternative to the current fossil fuel based vehicle infrastructure. However, so far there is still no hydrogen storage material which can fit the standards for an on-board hydrogen storage system. On this background, this work deals with the development of a hydrogen storage material. The focus is put on the Lithium amide + Lithium hydride (LiNH 2 +LiH) hydrogen storage system because of its high theoretical capacity and relatively low desorption temperature. Moreover, Lithium amide + Magnesium hydride (LiNH 2 +MgH 2 ) as an alternative system was also briefly studied. The aims of this work are to achieve a deeper understanding of the reaction mechanism with the help of microstructural and thermodynamic studies, building a model to describe the sorption process and then to improve the system properties. As the desorption from LiNH 2 particles is the first step of the desorption process of the LiNH 2 +LiH system, the properties and sorption behavior of LiNH 2 sample materials were studied separately first. So the work in this thesis can be mainly divided into two parts: LiNH 2 samples and LiNH 2 +LiH samples. In order to activate the sample materials, both dry ball milling and wet ball milling (with tetrahydrofuran) methods were used. Boron nitride was mainly applied as catalyst. Furthermore, titanium tetrachloride was also used as an alternative additive. The sorption behaviors were studied with the help of a volumetric and a gravimetric system. Further investigation methods include X-ray Diffraction (XRD) method, Scanning Electron Microscope (SEM), Brunauer-Emmett-Teller (BET) method, Differential Thermal Analysis (DTA)/ Thermo Gravimetric Analysis (TGA)/ Mass Spectrometry (MS), and others. The results obtained in this work show that no obvious microstructure differences have been found between the wet ball milled and dry

Crystal density predictions for nitramines based on quantum chemistry

International Nuclear Information System (INIS)

Qiu Ling; Xiao Heming; Gong Xuedong; Ju Xuehai; Zhu Weihua

2007-01-01

An efficient and convenient method for predicting the crystalline densities of energetic materials was established based on the quantum chemical computations. Density functional theory (DFT) with four different basis sets (6-31G**, 6-311G**, 6-31+G**, and 6-311++G**) and various semiempirical molecular orbital (MO) methods have been employed to predict the molecular volumes and densities of a series of energetic nitramines including acyclic, monocyclic, and polycyclic/cage molecules. The relationships between the calculated values and experimental data were discussed in detail, and linear correlations were suggested and compared at different levels. The calculation shows that if the selected basis set is larger, it will expend more CPU (central processing unit) time, larger molecular volume and smaller density will be obtained. And the densities predicted by the semiempirical MO methods are all systematically larger than the experimental data. In comparison with other methods, B3LYP/6-31G** is most accurate and economical to predict the solid-state densities of energetic nitramines. This may be instructive to the molecular designing and screening novel HEDMs

One-step spray processing of high power all-solid-state supercapacitors

Science.gov (United States)

Huang, Chun; Grant, Patrick S.

2013-08-01

Aqueous suspensions of multi-wall carbon nanotubes (MWNTs) in dilute H2SO4 were sprayed onto both sides of a Nafion membrane and dried to fabricate flexible solid-state supercapacitors. A single cell with MWNT-only electrodes had a capacitance of 57 F g-1 per electrode at 2 mV s-1 and 44 F g-1 at 150 mV s-1 but with low H+ mobility. Cells with MWNT + ionomer hybrid electrodes showed higher H+ mobility, and the electric double layer (EDL) capacitance increased to 145 F g-1 at 2 mV s-1 and 91 F g-1 at 150 mV s-1. The energy and power densities of one electrode charged to 1 V at 1 A g-1 were 12.9 Wh kg-1 and 3.3 kW kg-1 respectively. Three solid-state supercapacitor cells connected in series charged to 3 V at 1 and 2 A g-1 provided a device power density of 8.9 kW kg-1 at 1 A g-1 and 9.4 kW kg-1 at 2 A g-1, the highest for all-solid-state EDL supercapacitors.

Towards radiation hard converter material for SiC-based fast neutron detectors

Science.gov (United States)

Tripathi, S.; Upadhyay, C.; Nagaraj, C. P.; Venkatesan, A.; Devan, K.

2018-05-01

In the present work, Geant4 Monte-Carlo simulations have been carried out to study the neutron detection efficiency of the various neutron to other charge particle (recoil proton) converter materials. The converter material is placed over Silicon Carbide (SiC) in Fast Neutron detectors (FNDs) to achieve higher neutron detection efficiency as compared to bare SiC FNDs. Hydrogenous converter material such as High-Density Polyethylene (HDPE) is preferred over other converter materials due to the virtue of its high elastic scattering reaction cross-section for fast neutron detection at room temperature. Upon interaction with fast neutrons, hydrogenous converter material generates recoil protons which liberate e-hole pairs in the active region of SiC detector to provide a detector signal. The neutron detection efficiency offered by HDPE converter is compared with several other hydrogenous materials viz., 1) Lithium Hydride (LiH), 2) Perylene, 3) PTCDA . It is found that, HDPE, though providing highest efficiency among various studied materials, cannot withstand high temperature and harsh radiation environment. On the other hand, perylene and PTCDA can sustain harsh environments, but yields low efficiency. The analysis carried out reveals that LiH is a better material for neutron to other charge particle conversion with competent efficiency and desired radiation hardness. Further, the thickness of LiH has also been optimized for various mono-energetic neutron beams and Am-Be neutron source generating a neutron fluence of 109 neutrons/cm2. The optimized thickness of LiH converter for fast neutron detection is found to be ~ 500 μm. However, the estimated efficiency for fast neutron detection is only 0.1%, which is deemed to be inadequate for reliable detection of neutrons. A sensitivity study has also been done investigating the gamma background effect on the neutron detection efficiency for various energy threshold of Low-Level Discriminator (LLD). The detection

Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M-S bonding for MS4(2-) (M = Cr, Mo, W) dianions.

Science.gov (United States)

Olson, Angela C; Keith, Jason M; Batista, Enrique R; Boland, Kevin S; Daly, Scott R; Kozimor, Stosh A; MacInnes, Molly M; Martin, Richard L; Scott, Brian L

2014-12-14

Herein, we have evaluated relative changes in M-S electronic structure and orbital mixing in Group 6 MS4(2-) dianions using solid- and solution-phase S K-edge X-ray absorption spectroscopy (XAS; M = Mo, W), as well as density functional theory (DFT; M = Cr, Mo, W) and time-dependent density functional theory (TDDFT) calculations. To facilitate comparison with solution measurements (conducted in acetonitrile), theoretical models included gas-phase calculations as well as those that incorporated an acetonitrile dielectric, the latter of which provided better agreement with experiment. Two pre-edge features arising from S 1s → e* and t electron excitations were observed in the S K-edge XAS spectra and were reasonably assigned as (1)A1 → (1)T2 transitions. For MoS4(2-), both solution-phase pre-edge peak intensities were consistent with results from the solid-state spectra. For WS4(2-), solution- and solid-state pre-edge peak intensities for transitions involving e* were equivalent, while transitions involving the t orbitals were less intense in solution. Experimental and computational results have been presented in comparison to recent analyses of MO4(2-) dianions, which allowed M-S and M-O orbital mixing to be evaluated as the principle quantum number (n) for the metal valence d orbitals increased (3d, 4d, 5d). Overall, the M-E (E = O, S) analyses revealed distinct trends in orbital mixing. For example, as the Group 6 triad was descended, e* (π*) orbital mixing remained constant in the M-S bonds, but increased appreciably for M-O interactions. For the t orbitals (σ* + π*), mixing decreased slightly for M-S bonding and increased only slightly for the M-O interactions. These results suggested that the metal and ligand valence orbital energies and radial extensions delicately influenced the orbital compositions for isoelectronic ME4(2-) (E = O, S) dianions.

Numerical analysis of wet separation of particles by density differences

Science.gov (United States)

Markauskas, D.; Kruggel-Emden, H.

2017-07-01

Wet particle separation is widely used in mineral processing and plastic recycling to separate mixtures of particulate materials into further usable fractions due to density differences. This work presents efforts aiming to numerically analyze the wet separation of particles with different densities. In the current study the discrete element method (DEM) is used for the solid phase while the smoothed particle hydrodynamics (SPH) is used for modeling of the liquid phase. The two phases are coupled by the use of a volume averaging technique. In the current study, simulations of spherical particle separation were performed. In these simulations, a set of generated particles with two different densities is dropped into a rectangular container filled with liquid. The results of simulations with two different mixtures of particles demonstrated how separation depends on the densities of particles.

Density effects on electronic configurations in dense plasmas

Science.gov (United States)

Faussurier, Gérald; Blancard, Christophe

2018-02-01

We present a quantum mechanical model to describe the density effects on electronic configurations inside a plasma environment. Two different approaches are given by starting from a quantum average-atom model. Illustrations are shown for an aluminum plasma in local thermodynamic equilibrium at solid density and at a temperature of 100 eV and in the thermodynamic conditions of a recent experiment designed to characterize the effects of the ionization potential depression treatment. Our approach compares well with experiment and is consistent in that case with the approach of Stewart and Pyatt to describe the ionization potential depression rather than with the method of Ecker and Kröll.

Thermal characterizations of the paraffin wax/low density polyethylene blends as a solid fuel

Energy Technology Data Exchange (ETDEWEB)

Kim, Soojong; Moon, Heejang; Kim, Jinkon, E-mail: jkkim@kau.ac.kr

2015-08-10

Highlights: • Regression rate of blends fuel is higher than polymer fuel. • LDPE is an effective mixing ingredient for the combustion efficiency. • Blends fuel is a uniform mixture with two degradation steps. • LDPE plays a positive role for the low sensitivity to the thermal deformation • Blends with low LDPE content can be an effective fuel for hybrid rocket application. - Abstract: Thermal characterizations of a novel solid fuel for hybrid rocket application, based on the paraffin wax blends with low density polyethylene (LDPE) concentration of 5% (SF-5) and 10% (SF-10) were conducted. Both the increased regression rate in comparison with the polymeric fuel, and the improved combustion efficiency in comparison with the pure paraffin fuel reveal that the blend fuels achieve higher combustion performance. The morphology of the shape stabilized paraffin wax/LDPE blends was characterized by the scanning electron microscopy (SEM). Although the SEM observation indicated the blends have uniform mixtures, they showed two degradation steps confirming the immiscibility of components in the crystalline phase from thermogravimetric analysis (TGA). The differential scanning calorimeter (DSC) results showed that the melting temperature of LDPE in the blends decreased with an increase of paraffin wax content. The decreasing total specific melting enthalpy of blended fuels with decreasing paraffin wax content is in fairly good agreement with the additive rule. In thermomechanical analysis (TMA), the linear coefficient of thermal expansion (LCTE) seems to decrease with an increase of LDPE loading, however, the loaded LDPE do merely affect the LCTE in case of the blends with low LDPE concentration. It was found that a blend of low concentration of LDPE with a relatively high concentration of paraffin wax can lead to a potential novel fuel for rocket application, a contrary case with respect to the field of phase change materials (PCM) where a blend of high concentration

Thermal characterizations of the paraffin wax/low density polyethylene blends as a solid fuel

International Nuclear Information System (INIS)

Kim, Soojong; Moon, Heejang; Kim, Jinkon

2015-01-01

Highlights: • Regression rate of blends fuel is higher than polymer fuel. • LDPE is an effective mixing ingredient for the combustion efficiency. • Blends fuel is a uniform mixture with two degradation steps. • LDPE plays a positive role for the low sensitivity to the thermal deformation • Blends with low LDPE content can be an effective fuel for hybrid rocket application. - Abstract: Thermal characterizations of a novel solid fuel for hybrid rocket application, based on the paraffin wax blends with low density polyethylene (LDPE) concentration of 5% (SF-5) and 10% (SF-10) were conducted. Both the increased regression rate in comparison with the polymeric fuel, and the improved combustion efficiency in comparison with the pure paraffin fuel reveal that the blend fuels achieve higher combustion performance. The morphology of the shape stabilized paraffin wax/LDPE blends was characterized by the scanning electron microscopy (SEM). Although the SEM observation indicated the blends have uniform mixtures, they showed two degradation steps confirming the immiscibility of components in the crystalline phase from thermogravimetric analysis (TGA). The differential scanning calorimeter (DSC) results showed that the melting temperature of LDPE in the blends decreased with an increase of paraffin wax content. The decreasing total specific melting enthalpy of blended fuels with decreasing paraffin wax content is in fairly good agreement with the additive rule. In thermomechanical analysis (TMA), the linear coefficient of thermal expansion (LCTE) seems to decrease with an increase of LDPE loading, however, the loaded LDPE do merely affect the LCTE in case of the blends with low LDPE concentration. It was found that a blend of low concentration of LDPE with a relatively high concentration of paraffin wax can lead to a potential novel fuel for rocket application, a contrary case with respect to the field of phase change materials (PCM) where a blend of high concentration

Longitudinal gas-density profilometry for plasma-wakefield acceleration targets

Energy Technology Data Exchange (ETDEWEB)

Schaper, Lucas, E-mail: lschaper01@qub.ac.uk [Universität Hamburg, FB Physik, Institut für Experimentalphysik, Luruper Chaussee 149, 22761 Hamburg (Germany); Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg (Germany); Goldberg, Lars; Kleinwächter, Tobias; Schwinkendorf, Jan-Patrick; Osterhoff, Jens [Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg (Germany)

2014-03-11

Precise tailoring of plasma-density profiles has been identified as one of the critical points in achieving stable and reproducible conditions in plasma wakefield accelerators. Here, the strict requirements of next generation plasma-wakefield concepts, such as hybrid-accelerators, with densities around 10{sup 17} cm{sup −3} pose challenges to target fabrication as well as to their reliable diagnosis. To mitigate these issues we combine target simulation with fabrication and characterization. The resulting density profiles in capillaries with gas jet and multiple in- and outlets are simulated with the fluid code OpenFOAM. Satisfactory simulation results then are followed by fabrication of the desired target shapes with structures down to the 10 µm level. The detection of Raman scattered photons using lenses with large collection solid angle allows to measure the corresponding longitudinal density profiles at different number densities and allows a detection sensitivity down to the low 10{sup 17} cm{sup −3} density range at high spatial resolution. This offers the possibility to gain insight into steep density gradients as for example in gas jets and at the plasma-to-vacuum transition.

Study on the surface electronic properties of Li-containing solids

Energy Technology Data Exchange (ETDEWEB)

Matsuura, Fumio; Suzuki, Atsushi; Yamaguchi, Kenji; Yamawaki, M [Tokyo Univ. (Japan)

1998-03-01

The electronic state of Li{sub 2}O surface will be modified by absorption and/or desorption of chemically-active species, such as H{sub 2} and H{sub 2}O. The reactions induced by these species will involve some point defects in the solid. Whereas the high temperature Kelvin probe has proven to be quite effective in obtaining information on the surface reactions between gas and solid, an attempt is being made to incorporate numerical calculation to obtain further information which may not be easily done by experiments. The code employed in the present study is `CRYSTAL`, which employs a self-consistent-field Hartree-Fock method. As a preliminary study, we tried to calculate the change of Fermi Energy as a function of the density of oxygen vacancy. The results revealed that the greater the density of oxygen vacancy, the larger the Fermi Energy of Li{sub 2}O, which was consistent with the experimental results obtained by high temperature Kelvin probe. (author)

Localized solid-state amorphization at grain boundaries in a nanocrystalline Al solid solution subjected to surface mechanical attrition

Energy Technology Data Exchange (ETDEWEB)

Wu, X [State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080 (China); Tao, N [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Hong, Y [State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080 (China); Lu, J [LASMIS, University of Technology of Troyes, 10000, Troyes (France); Lu, K [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China)

2005-11-21

Using high-resolution electron microscopy, localized solid-state amorphization (SSA) was observed in a nanocrystalline (NC) Al solid solution (weight per cent 4.2 Cu, 0.3 Mn, the rest being Al) subjected to a surface mechanical attrition treatment. It was found that the deformation-induced SSA may occur at the grain boundary (GB) where either the high density dislocations or dislocation complexes are present. It is suggested that lattice instability due to elastic distortion within the dislocation core region plays a significant role in the initiation of the localized SSA at defective sites. Meanwhile, the GB of severely deformed NC grains exhibits a continuously varying atomic structure in such a way that while most of the GB is ordered but reveals corrugated configurations, localized amorphization may occur along the same GB.

Classical theory of thermal radiation from a solid.

Science.gov (United States)

Guo, Wei

2016-06-01

In this work, a solid at a finite temperature is modeled as an ensemble of identical atoms, each of which moves around a lattice site inside an isotropic harmonic potential. The motion of one such atom is studied first. It is found that the atom moves like a time-dependent current density and, thus, can emit electromagnetic radiation. Since all the atoms are identical, they can radiate, too. The resultant radiation from the atoms is the familiar thermal radiation from the solid. After its general expression is obtained, the intensity of the thermal radiation is discussed for its properties, and specifically calculated in the low-temperature limit. Both atomic motion and radiation are formulated in the classical domain.

X-ray spectroscopy for high energy-density X pinch density and temperature measurements (invited)

International Nuclear Information System (INIS)

Pikuz, S.A.; Shelkovenko, T.A.; Chandler, K.M.; Mitchell, M.D.; Hammer, D.A.; Skobelev, I.Y.; Shlyaptseva, A.S.; Hansen, S.B.

2004-01-01

X pinch plasmas produced from fine metal wires can reach near solid densities and temperatures of 1 keV or even more. Plasma conditions change on time scales as short as 5-10 ps as determined using an x-ray streak camera viewing a focusing crystal spectrograph or directly viewing the plasma through multiple filters on a single test. As a result, it is possible to determine plasma conditions from spectra with ∼10 ps time resolution. Experiments and theory are now coming together to give a consistent picture of the dynamics and kinetics of these high energy density plasmas with very high temporal and spatial precision. A set of diagnostic techniques used in experiments for spectrally, temporally, and spatially resolved measurements of X pinch plasmas is described. Results of plasma parameter determination from these measurements are presented. X ray backlighting of one x-pinch by another with ∼30 ps x-ray pulses enables the dynamics and kinetics to be correlated in time

Merger of waste in kaolin panels medium density

International Nuclear Information System (INIS)

Bezerra, A.F.C.; Santana, L.N.L.; Neves, G.A.

2011-01-01

Medium-density panels are molded under pressure and temperature and have physical and mechanical properties similar to those of solid wood. Their composition involves fibers of eucalyptus and pine, but other residues as kaolin waste can be incorporated. The objective was to manufacture medium density panels incorporating kaolin waste and compare the physical, chemical and mechanical properties of these with other commercials. The residue was subjected to the following characterization tests: X-ray diffraction, chemical analysis, differential thermal analysis, thermal gravimetric analysis and size analysis.Through the process of pressing the samples were prepared, they were evaluated for their flexural strength and tensile strength perpendicular to the water absorption / swelling in thickness, density and moisture content. According to the analyzed results, we conclude that samples having the residue had lower levels of swelling, tensile and flexural strength and higher levels of absorption.(author)

The potential of household solid waste reduction in Sukomanunggal District, Surabaya

Science.gov (United States)

Warmadewanthi, I. D. A. A.; Kurniawati, S.

2018-01-01

The rapid population growth affects the amount of waste generated. Sukomanunggal Subdistrict is the densest area in West Surabaya which has a population of 100,602 inhabitants with a total area of 11.2 km2. The population growth significantly affects the problem of limited land for landfill facilities (final processing sites). According to the prevailing regulations, solid waste management solutions include the solid waste reduction and management. This study aims to determine the potential reduction of household solid waste at the sources. Household solid waste samplings were performed for eight consecutive days. The samples were then analyzed to obtain the generation rate, density, and composition so that the household solid waste reduction potential for the next 20 years could be devised. Results of the analysis showed that the value of waste is 0.27 kg/person/day, while the total household solid waste generation amounted to 27,162.58 kg/day or 187.70 m3/day. Concerning the technical aspects, the current solid waste reduction in Sukomanunggal Subdistrict has reached 2.1% through the application of waste bank, composting, and scavenging activities at the dumping sites by the garbage collectors. In the year of 2036, the potential reduction of household solid waste in Sukomanunggal Subdistrict has been estimated to reach 28.0%.

Active Edge Sites Engineering in Nickel Cobalt Selenide Solid Solutions for Highly Efficient Hydrogen Evolution

KAUST Repository

Xia, Chuan

2017-01-06

An effective multifaceted strategy is demonstrated to increase active edge site concentration in NiCoSe solid solutions prepared by in situ selenization process of nickel cobalt precursor. The simultaneous control of surface, phase, and morphology result in as-prepared ternary solid solution with extremely high electrochemically active surface area (C = 197 mF cm), suggesting significant exposure of active sites in this ternary compound. Coupled with metallic-like electrical conductivity and lower free energy for atomic hydrogen adsorption in NiCoSe, identified by temperature-dependent conductivities and density functional theory calculations, the authors have achieved unprecedented fast hydrogen evolution kinetics, approaching that of Pt. Specifically, the NiCoSe solid solutions show a low overpotential of 65 mV at -10 mV cm, with onset potential of mere 18 mV, an impressive small Tafel slope of 35 mV dec, and a large exchange current density of 184 μA cm in acidic electrolyte. Further, it is shown that the as-prepared NiCoSe solid solution not only works very well in acidic electrolyte but also delivers exceptional hydrogen evolution reaction (HER) performance in alkaline media. The outstanding HER performance makes this solid solution a promising candidate for mass hydrogen production.

Semiclassical neutral atom as a reference system in density functional theory.

Science.gov (United States)

Constantin, Lucian A; Fabiano, E; Laricchia, S; Della Sala, F

2011-05-06

We use the asymptotic expansions of the semiclassical neutral atom as a reference system in density functional theory to construct accurate generalized gradient approximations (GGAs) for the exchange-correlation and kinetic energies without any empiricism. These asymptotic functionals are among the most accurate GGAs for molecular systems, perform well for solid state, and overcome current GGA state of the art in frozen density embedding calculations. Our results also provide evidence for the conjointness conjecture between exchange and kinetic energies of atomic systems.

Elastic Metamaterials with Simultaneously Negative Effective Shear Modulus and Mass Density

KAUST Repository

Wu, Ying

2011-09-02

We propose a type of elastic metamaterial comprising fluid-solid composite inclusions which can possess a negative shear modulus and negative mass density over a large frequency region. Such a material has the unique property that only transverse waves can propagate with a negative dispersion while longitudinal waves are forbidden. This leads to many interesting phenomena such as negative refraction, which is demonstrated by using a wedge sample and a significant amount of mode conversion from transverse waves to longitudinal waves that cannot occur on the interface of two natural solids.

Empirical stopping powers for ions in solids

International Nuclear Information System (INIS)

Ziegler, J.F.; Biersack, J.P.; Littmark, U.

1983-01-01

The work of Brandt and collaborators on low energy ion stopping powers has been extended to create an empirical formulation for the stopping of ions in solids. The result is a simple computer program (about 60 lines of code) which calculates stopping powers from zero to 100 MeV/amu for all ions in all elemental solids. This code has been compared to the data in about 2000 papers, and has a standard error of 9% for energies above keV/amu. This approach includes high energy relativistic effects and shell-corrections. In the medium energy range it uses stopping theory based on the local-density approximation and Lindhard stopping in a free electron gas. This is applied to realistic Hartree-Fock charge distributions for crystalline solids. In the low energy range it uses the Brandt concepts of ion stripping relative to the Fermi velocity of solids, and also his formalism for the relation of projectile ionization to its effective charge. The details of the calculation are presented, and a broad comparison is shown with experiment. Special comparative examples are shown of both the low energy stopping power oscillations which depend on the atomic number of the ion, and also of the target

Accurate treatment of solids with the HSE screened hybrid

Energy Technology Data Exchange (ETDEWEB)

Henderson, Thomas M.; Paier, Joachim; Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, TX 77005 (United States); Department of Physics and Astronomy, Rice University, Houston, TX 77005 (United States)

2011-04-15

Density functional theory (DFT) is the most widely used technique in the realm of first-principles electronic structure methods. Principally, this is because DFT in the Kohn-Sham (KS) formalism offers the appealing combination of relatively high accuracy and relatively low computational cost. Despite their great successes, traditional semilocal functionals fail to describe some important problems in solid state physics and materials science, the most conspicuous example being the notorious band gap problem. More sophisticated functionals providing greater accuracy without sacrificing computational efficiency are therefore needed. The Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003); J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004)] successfully addresses some of the chief problems which plague semilocal functionals by including only the important parts of exact nonlocal Hartree-Fock-type exchange. This work discusses some of the concepts underlying HSE and provides illustrative examples highlighting the successes of HSE in numerous solid state applications. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Curvature Dependence of Interfacial Properties for Associating Lennard—Jones Fluids: A Density Functional Study

International Nuclear Information System (INIS)

Sun Zong-Li; Kang Yan-Shuang

2011-01-01

Classical density functional theory is used to study the associating Lennard—Jones fluids in contact with spherical hard wall of different curvature radii. The interfacial properties including contact density and fluid-solid interfacial tension are investigated. The influences of associating energy, curvature of hard wall and the bulk density of fluids on these properties are analyzed in detail. The results may provide helpful clues to understand the interfacial properties of other complex fluids. (condensed matter: structure, mechanical and thermal properties)

Improved critical current densities of bulk MgB.sub.2./sub. using carbon-coated amorphous boron

Czech Academy of Sciences Publication Activity Database

Muralidhar, M.; Higuchi, M.; Jirsa, Miloš; Diko, P.; Kokal, I.; Murakami, M.

2017-01-01

Roč. 27, č. 4 (2017), s. 1-4, č. článku 6201104. ISSN 1051-8223 Institutional support: RVO:68378271 Keywords : carbon-encapsulated boron * critical current density * flux pinning * micro-structure Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 1.092, year: 2015

Stopping powers of solids for low-energy protons

International Nuclear Information System (INIS)

Ashley, J.C.; Ritchie, R.H.

1984-01-01

Electron gas models are useful approximations for describing the valence electron response of a solid to the passage of a charged particle. A simple free-electron gas model was used by Fermi and Teller to estimate the time required for a mesotron to be stopped in various solids. More recent work has employed the Lindhard dielectric response function, or approximations thereto, for calculations of the valence electron contributions to energy loss per unit pathlength for protons. Such calculations have generally shown rather poor agreement with experimental data for low-energy protons (velocity small compared to the Fermi velocity, v<< v/sub F/). The purpose of this paper is to draw attention to a recent calculation of the stopping power for slow protons using a density-functional formalism. These new results have been shown to give good agreement with experimental data and thus should provide valuable theoretical guidance in estimating stopping powers of solids for which no experimental data are available

Direct Carbon Fuel Cell System Utilizing Solid Carbonaceous Fuels

Energy Technology Data Exchange (ETDEWEB)

Turgut Gur

2010-04-30

This 1-year project has achieved most of its objective and successfully demonstrated the viability of the fluidized bed direct carbon fuel cell (FB-DCFC) approach under development by Direct Carbon technologies, LLC, that utilizes solid carbonaceous fuels for power generation. This unique electrochemical technology offers high conversion efficiencies, produces proportionately less CO{sub 2} in capture-ready form, and does not consume or require water for gasification. FB-DCFC employs a specialized solid oxide fuel cell (SOFC) arrangement coupled to a Boudouard gasifier where the solid fuel particles are fluidized and reacted by the anode recycle gas CO{sub 2}. The resulting CO is electrochemically oxidized at the anode. Anode supported SOFC structures employed a porous Ni cermet anode layer, a dense yttria stabilized zirconia membrane, and a mixed conducting porous perovskite cathode film. Several kinds of untreated solid fuels (carbon and coal) were tested in bench scale FBDCFC prototypes for electrochemical performance and stability testing. Single cells of tubular geometry with active areas up to 24 cm{sup 2} were fabricated. The cells achieved high power densities up to 450 mW/cm{sup 2} at 850 C using a low sulfur Alaska coal char. This represents the highest power density reported in the open literature for coal based DCFC. Similarly, power densities up to 175 mW/cm{sup 2} at 850 C were demonstrated with carbon. Electrical conversion efficiencies for coal char were experimentally determined to be 48%. Long-term stability of cell performance was measured under galvanostatic conditions for 375 hours in CO with no degradation whatsoever, indicating that carbon deposition (or coking) does not pose any problems. Similar cell stability results were obtained in coal char tested for 24 hours under galvanostatic conditions with no sign of sulfur poisoning. Moreover, a 50-cell planar stack targeted for 1 kW output was fabricated and tested in 95% CO (balance CO{sub 2

Crosslinked Polymer Ionic Liquid/Ionic Liquid Blends Prepared by Photopolymerization as Solid-State Electrolytes in Supercapacitors

Science.gov (United States)

Wang, Po-Hsin; Wang, Tzong-Liu; Lin, Wen-Churng; Lin, Hung-Yin; Lee, Mei-Hwa; Yang, Chien-Hsin

2018-01-01

A photopolymerization method is used to prepare a mixture of polymer ionic liquid (PIL) and ionic liquid (IL). This mixture is used as a solid-state electrolyte in carbon nanoparticle (CNP)-based symmetric supercapacitors. The solid electrolyte is a binary mixture of a PIL and its corresponding IL. The PIL matrix is a cross-linked polyelectrolyte with an imidazole salt cation coupled with two anions of Br− in PIL-M-(Br) and TFSI− in PIL-M-(TFSI), respectively. The corresponding ionic liquids have imidazolium salt cation coupled with two anions of Br− and TFSI−, respectively. This study investigates the electrochemical characteristics of PILs and their corresponding IL mixtures used as a solid electrolyte in supercapacitors. Results show that a specific capacitance, maximum power density and energy density of 87 and 58 F·g−1, 40 and 48 kW·kg−1, and 107 and 59.9 Wh·kg−1 were achieved in supercapacitors based on (PIL-M-(Br)) and (PIL-M-(TFSI)) solid electrolytes, respectively. PMID:29642456

Crosslinked Polymer Ionic Liquid/Ionic Liquid Blends Prepared by Photopolymerization as Solid-State Electrolytes in Supercapacitors

Directory of Open Access Journals (Sweden)

Po-Hsin Wang

2018-04-01

Full Text Available A photopolymerization method is used to prepare a mixture of polymer ionic liquid (PIL and ionic liquid (IL. This mixture is used as a solid-state electrolyte in carbon nanoparticle (CNP-based symmetric supercapacitors. The solid electrolyte is a binary mixture of a PIL and its corresponding IL. The PIL matrix is a cross-linked polyelectrolyte with an imidazole salt cation coupled with two anions of Br− in PIL-M-(Br and TFSI− in PIL-M-(TFSI, respectively. The corresponding ionic liquids have imidazolium salt cation coupled with two anions of Br− and TFSI−, respectively. This study investigates the electrochemical characteristics of PILs and their corresponding IL mixtures used as a solid electrolyte in supercapacitors. Results show that a specific capacitance, maximum power density and energy density of 87 and 58 F·g−1, 40 and 48 kW·kg−1, and 107 and 59.9 Wh·kg−1 were achieved in supercapacitors based on (PIL-M-(Br and (PIL-M-(TFSI solid electrolytes, respectively.

Electron-stimulated desorption of lithium ions from lithium halide thin films

International Nuclear Information System (INIS)

Markowski, Leszek

2007-01-01

Electron-stimulated desorption of positive lithium ions from thin layers of lithium halides deposited onto Si(1 1 1) are investigated by the time-of-flight technique. The determined values of isotope effect of the lithium ( 6 Li + / 7 Li + ) are 1.60 ± 0.04, 1.466 ± 0.007, 1.282 ± 0.004, 1.36 ± 0.01 and 1.33 ± 0.01 for LiH, LiF, LiCl, LiBr and LiI, respectively. The observed most probable kinetic energies of 7 Li + are 1.0, 1.9, 1.1, 0.9 and 0.9 eV for LiH, LiF, LiCl, LiBr and LiI, respectively, and seem to be independent of the halide component mass. The values of lithium ion emission yield, lithium kinetic energy and lithium isotope effect suggest that the lattice relaxation is only important in the lithium ion desorption process from the LiH system. In view of possible mechanisms and processes involved into lithium ion desorption the obtained results indicate that for LiH, LiCl, LiBr and LiI the ions desorb in a rather classical way. However, for LiF, ion desorption has a more quantum character and the modified wave packet squeezing model has to be taken into account

Solid state electrolyte systems

Energy Technology Data Exchange (ETDEWEB)

Pederson, L.R.; Armstrong, B.L.; Armstrong, T.R. [Pacific Northwest Lab., Richland, WA (United States)] [and others

1997-12-01

Lanthanum gallates are a new family of solid electrolytes that exhibit high ionic conductivity and are stable to high temperatures. Compositions have been developed that are as much as a factor of two more conductive than yttria-stabilized zirconia at a given temperature, through partial replacement of lanthanum by calcium, strontium, and/or barium and through partial replacement of gallium by magnesium. Oxide powders were prepared using combustion synthesis techniques developed in this laboratory; these were sintered to >95% of theoretical density and consisted of a single crystalline phase. Electrical conductivities, electron and ion transference numbers, thermal expansion, and phase behavior were evaluated as a function of temperature and oxygen partial pressure. A key advantage of the use of lanthanum gallate electrolytes in solid oxide fuel cells is that the temperature of operation may be lowered to perhaps 800 C, yet provide approximately the same power density as zirconia-based cells operating at 1000 C. Ceramic electrolytes that conduct both oxygen ions and electrons are potentially useful to passively separate pure oxygen from an air source at low cost. In such materials, an oxygen ion flux in one direction is charge-compensated by an opposing electron flux. The authors have examined a wide range of mixed ion and electron conducting perovskite ceramics in the system La{sub 1{minus}x}M{sub x}Co{sub 1{minus}y{minus}z}Fe{sub y}N{sub z}O{sub 3{minus}{delta}}, where M = Sr, Ca, and Ba, and N = Pr, Mn, Ni, Cu, Ti, and Al, as well as mixed conducting brownmillerite ceramics, and have characterized oxygen permeation behavior, defect chemistry, structural and phase stability, and performance as cathodes.

Applicability of Solid Solution Heat Treatments to Aluminum Foams

Directory of Open Access Journals (Sweden)

Miguel Rodríguez-Pérez

2012-12-01

Full Text Available Present research work evaluates the influence of both density and size on the treatability of Aluminum-based (6000 series foam-parts subjected to a typical solid solution heat treatment (water quenching. The results are compared with those obtained for the bulk alloy, evaluating the fulfilment of cooling requirements. Density of the foams was modeled by tomography analysis and the thermal properties calculated, based on validated density-scaled models. With this basis, cooling velocity maps during water quenching were predicted by finite element modeling (FEM in which boundary conditions were obtained by solving the inverse heat conduction problem. Simulations under such conditions have been validated experimentally. Obtained results address incomplete matrix hardening for foam-parts bigger than 70 mm in diameter with a density below 650 kg/m3. An excellent agreement has been found in between the predicted cooling maps and final measured microhardness profiles.

A study of fast electron energy transport in relativistically intense laser-plasma interactions with large density scalelengths

Energy Technology Data Exchange (ETDEWEB)

Scott, R. H. H.; Norreys, P. A. [Department of Physics, Blackett Laboratory, Imperial College London, Prince Consort Road, London, SW7 2AZ (United Kingdom); Central Laser Facility, STFC Rutherford Appleton Laboratory, Harwell Oxford, Didcot, Oxford OX11 0QX (United Kingdom); Perez, F.; Baton, S. D. [LULI, Ecole Polytechnique, UMR 7605, CNRS/CEA/UPMC, Route de Saclay, 91128 Palaiseau (France); Santos, J. J.; Nicolai, Ph.; Hulin, S. [Univ. Bordeaux/CNRS/CEA, CELIA, UMR 5107, 33405 Talence (France); Ridgers, C. P. [Clarendon Laboratory, University of Oxford, Parks Road, Oxford OX1 3PU (United Kingdom); Department of Physics, Blackett Laboratory, Imperial College London, Prince Consort Road, London, SW7 2AZ (United Kingdom); Davies, J. R. [GoLP, Instituto de Plasmas e Fusao Nuclear - Laboratorio Associado, Instituto Superior Tecnico, 1049-001 Lisboa (Portugal); Lancaster, K. L.; Trines, R. M. G. M. [Central Laser Facility, STFC Rutherford Appleton Laboratory, Harwell Oxford, Didcot, Oxford OX11 0QX (United Kingdom); Bell, A. R.; Tzoufras, M. [Clarendon Laboratory, University of Oxford, Parks Road, Oxford OX1 3PU (United Kingdom); Central Laser Facility, STFC Rutherford Appleton Laboratory, Harwell Oxford, Didcot, Oxford OX11 0QX (United Kingdom); Rose, S. J. [Department of Physics, Blackett Laboratory, Imperial College London, Prince Consort Road, London, SW7 2AZ (United Kingdom)

2012-05-15

A systematic experimental and computational investigation of the effects of three well characterized density scalelengths on fast electron energy transport in ultra-intense laser-solid interactions has been performed. Experimental evidence is presented which shows that, when the density scalelength is sufficiently large, the fast electron beam entering the solid-density plasma is best described by two distinct populations: those accelerated within the coronal plasma (the fast electron pre-beam) and those accelerated near or at the critical density surface (the fast electron main-beam). The former has considerably lower divergence and higher temperature than that of the main-beam with a half-angle of {approx}20 Degree-Sign . It contains up to 30% of the total fast electron energy absorbed into the target. The number, kinetic energy, and total energy of the fast electrons in the pre-beam are increased by an increase in density scalelength. With larger density scalelengths, the fast electrons heat a smaller cross sectional area of the target, causing the thinnest targets to reach significantly higher rear surface temperatures. Modelling indicates that the enhanced fast electron pre-beam associated with the large density scalelength interaction generates a magnetic field within the target of sufficient magnitude to partially collimate the subsequent, more divergent, fast electron main-beam.

Immobilization of bilirubin oxidase on graphene oxide flakes with different negative charge density for oxygen reduction. The effect of GO charge density on enzyme coverage, electron transfer rate and current density.

Science.gov (United States)

Filip, Jaroslav; Andicsová-Eckstein, Anita; Vikartovská, Alica; Tkac, Jan

2017-03-15

Previously we showed that an effective bilirubin oxidase (BOD)-based biocathode using graphene oxide (GO) could be prepared in 2 steps: 1. electrostatic adsorption of BOD on GO; 2. electrochemical reduction of the BOD-GO composite to form a BOD-ErGO (electrochemically reduced GO) film on the electrode. In order to identify an optimal charge density of GO for BOD-ErGO composite preparation, several GO fractions differing in an average flake size and ζ-potential were prepared using centrifugation and consequently employed for BOD-ErGO biocathode preparation. A simple way to express surface charge density of these particular GO nanosheets was developed. The values obtained were then correlated with biocatalytic and electrochemical parameters of the prepared biocathodes, i.e. electrocatalytically active BOD surface coverage (Γ), heterogeneous electron transfer rate (k S ) and a maximum biocatalytic current density. The highest bioelectrocatalytic current density of (597±25)μAcm -2 and the highest Γ of (23.6±0.9)pmolcm -2 were obtained on BOD-GO composite having the same moderate negative charge density, but the highest k S of (79.4±4.6)s -1 was observed on BOD-GO composite having different negative charge density. This study is a solid foundation for others to consider the influence of a charge density of GO on direct bioelectrochemistry/bioelectrocatalysis of other redox enzymes applicable for construction of biosensors, bioanodes, biocathodes or biofuel cells. Copyright © 2016 Elsevier B.V. All rights reserved.

" Yémen nouveau, futur meilleur " ? Retour sur l'élection présidentielle de 2006

OpenAIRE

Poirier, Marine

2008-01-01

Crédits photographiques: Marine Poirier; International audience; If the presidential election of September 2006 confirmed ‘Alî ‘Abd Allâh Sâlih as the head of State with 77% of the votes, it represents nonetheless a major shift in the Yemeni political scene. For the first time, president Sâlih had to deal with electoral competition with an opposition that, backing a single candidate, succeeded in overcoming the traditional leftist - islamist antagonism. However, the renewal of the electoral g...

Relation of radiation damage of metallic solids to electronic structure. Pt. 5

International Nuclear Information System (INIS)

Shalaev, A.M.; Adamenko, A.A.

1977-01-01

The problem of relating a damage in metal solids to the parameters of radiation fluxes and the physical nature of a target is considered. Basing upon experimental and theoretical investigations into the processes of interaction of particle fluxes with solids, the following conclusions have been reached. Threshold energy of ion displacement in the crystal lattice of a metal solid is dependent on the energy of a bombarding particle, which is due to ionization and electroexcitation stimulated by energy transfer from a fast particle to a system of collectivized electrons. The rate of metal solid damage by radiation depends on the state of the crystal lattice, in particular on its defectness. Variations of local electron density in the vicinity of a defect are related with changing thermodynamic characteristics of radiation-induced defect formation. A type of atomic bond in a solid affects the rate of radiation damage. The greatest damage occurs in materials with a covalent bond

Features of destruction of solids by laser radiation in process of formation of multiply charged ions

International Nuclear Information System (INIS)

Bedilov, R.M.; Bedilov, M.R.; Sabitov, M.M.; Matnazarov, A.; Niyozov, B.

2004-01-01

Full text: It is known, under interaction of laser radiation with solid surface a power density q > 0.01 W/cm 2 are observed destruction of a solid and issue of electrons, ions, neutrals, neutrons, plasmas, and also radiation in a wide ranges of a spectra. Despite of a plenty of works, devoted to study of processes of interaction, the studies of feature of destruction of solids by laser beam in process of formation multiply charged ions are insufficiently investigated. The results of study feature of destruction of solids by laser radiation in process of formation multiply charged ions are given in this work. In our experiments, we used the mass spectrometer with single-channel laser radiation. The laser installation had the following parameters: a power density of laser radiation q=(0.1-50) GW/cm 2 ; the angle of incidence a=18 deg. to the target surface Al, (W). It was obtained experimentally dynamics of morphology of destruction and also mass - charge and energy spectra of multiply charged ions formed under interaction of laser radiation with Al (W) in the intensity range q=(0.1-50) GW/cm 2 . These studies showed features of destruction Al(W) by laser radiation, i.e. invariable of value evaporation mass from a surface of a solid increase as the laser intensity q. But thus temperature a pair increases in accordance with increase of flow density of a laser radiation. Increase of temperature the pair gives in formation of multiply charged plasma. It is typical that, as q of the laser increases the maximum charge number of ions in laser plasma considerably increase and their energy spectra extend toward higher energies. For example, under q=0.1 GW/cm 2 and 50 GW/cm 2 the maximum charge number of ions Al (W) are equal to Z max = 1 and 7, respectively. From the experimental data obtained, we can conclude that, the formed multiply charged plasma practically completely absorption laser radiation and 'shielding' a target surface for various metals at power densities

Adsorption of fluids on solid surfaces: A route toward very dense layers

Energy Technology Data Exchange (ETDEWEB)

Sartarelli, S.A. [Instituto de Desarrollo Humano, Universidad Nacional de General Sarmiento, San Miguel (Argentina); Szybisz, L., E-mail: szybisz@tandar.cnea.gov.ar [Laboratorio TANDAR, Departamento de Fisica, Comision Nacional de Energia Atomica, RA-1429 Buenos Aires (Argentina); Departamento de Fiica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas, RA-1033 Buenos Aires (Argentina)

2012-08-15

Adsorption of Xe on single planar walls is investigated in the frame of a density functional theory. The strength of the adsorbate-substrate attraction is changed by considering surfaces of Cs, Na, Li, and Mg. The behavior is analyzed by varying the temperature T (between the triple point T{sub t} and the critical T{sub c}) and the coverage {Gamma}{sub Script-Small-L }. The obtained adsorption isotherms exhibit a variety of wetting situations. Density profiles are reported. It is shown that for strongly attractive surfaces the adsorbed liquid becomes very dense reaching densities characteristic of solids.

Density of Trap States and Auger-mediated Electron Trapping in CdTe Quantum-Dot Solids

NARCIS (Netherlands)

Boehme, Simon C.; Mikel Azpiroz, Jon; Aulin, Yaroslav V.; Grozema, Ferdinand C.; Vanmaekelbergh, Daniel; Siebbeles, Laurens D. A.; Infante, Ivan; Houtepen, Arjan J.

Charge trapping is an ubiquitous process in colloidal quantum-dot solids and a major limitation to the efficiency of quantum dot based devices such as solar cells, LEDs, and thermoelectrics. Although empirical approaches led to a reduction of trapping and thereby efficiency enhancements, the exact

Density of trap states and Auger-mediated electron trapping in CdTe quantum-dot solids

NARCIS (Netherlands)

Boehme, Simon C.; Azpiroz, Jon Mikel; Aulin, Yaroslav V.; Grozema, Ferdinand C.; Vanmaekelbergh, Daniël; Siebbeles, Laurens D A; Infante, Ivan; Houtepen, Arjan J.

2015-01-01

Charge trapping is an ubiquitous process in colloidal quantum-dot solids and a major limitation to the efficiency of quantum dot based devices such as solar cells, LEDs, and thermoelectrics. Although empirical approaches led to a reduction of trapping and thereby efficiency enhancements, the exact

Micro-Solid Oxide Fuel Cell: A multi-fuel approach for portable applications

International Nuclear Information System (INIS)

Patil, Tarkeshwar C.; Duttagupta, Siddhartha P.

2016-01-01

Highlights: • We report the oxygen ion transport properties at the electrode–electrolyte interface (EEI) of the SOFC for the first time. • This ion transport plays a key role in the overall performance of SOFCs with different fuels. • The GIIB mechanism is also studied for the first time. • GIIB is assumed to be the prime reason for low power density and ion conductivity at the EEI when using hydrocarbon fuels. • Due to its scalability, a fuel cell can serve as a power source for on-chip applications and all portable equipment. - Abstract: The impact of oxygen ion transport at the electrolyte–electrode interface of a micro-solid oxide fuel cell using different fuels is investigated. Model validation is performed to verify the results versus the reported values. Furthermore, as the hydrogen-to-carbon ratio decreases, the diffusivity of the oxygen ion increases. This increase in diffusivity is observed because the number of hydrogen atoms available as the reacting species increases in fuels with lower hydrogen-to-carbon ratios. The oxygen ion conductivity and output power density decrease as the hydrogen-to-carbon ratio of the fuels decreases. The reason behind this impact is the formation of a gas-induced ion barrier at the electrode–electrolyte interface by the CO_2 molecules formed during the reaction at the interface, thus blocking the flow of oxygen ions. As the oxygen ions become blocked, the output current contribution from the reaction also decreases and thereby affects the overall performance of the micro-solid oxide fuel cell. The experimental verification confirms this because of a significant decrease in the output power density. Furthermore, as per the application in portable devices, the appropriate choice of fuel can be chosen so that the micro-solid oxide fuel cell operates at the maximum power density.

Lithium hydride doped intermediate connector for high-efficiency and long-term stable tandem organic light-emitting diodes.

Science.gov (United States)

Ding, Lei; Tang, Xun; Xu, Mei-Feng; Shi, Xiao-Bo; Wang, Zhao-Kui; Liao, Liang-Sheng

2014-10-22

Lithium hydride (LiH) is employed as a novel n-dopant in the intermediate connector for tandem organic light-emitting diodes (OLEDs) because of its easy coevaporation with other electron transporting materials. The tandem OLEDs with two and three electroluminescent (EL) units connected by a combination of LiH doped 8-hydroxyquinoline aluminum (Alq3) and 1,4,5,8,9,11-hexaazatriphenylene-hexacarbonitrile (HAT-CN) demonstrate approximately 2-fold and 3-fold enhancement in current efficiency, respectively. In addition, no extra voltage drop across the intermediate connector is observed. Particularly, the lifetime (T75%) in the tandem OLED with two and three EL units is substantially improved by 3.8 times and 7.4 times, respectively. The doping effect of LiH into Alq3, the charge injection, and transport characteristics of LiH-doped Alq3 are further investigated by ultraviolet photoelectron spectroscopy (UPS) and X-ray photoemission spectroscopy (XPS).

Study on the complex Li-N-H hydrogen storage system

Energy Technology Data Exchange (ETDEWEB)

Du, Linnan

2014-07-01

Nowadays the developments of clean energy technologies become more and more necessary and important. Hydrogen-powered vehicles are a promising alternative to the current fossil fuel based vehicle infrastructure. However, so far there is still no hydrogen storage material which can fit the standards for an on-board hydrogen storage system. On this background, this work deals with the development of a hydrogen storage material. The focus is put on the Lithium amide + Lithium hydride (LiNH{sub 2}+LiH) hydrogen storage system because of its high theoretical capacity and relatively low desorption temperature. Moreover, Lithium amide + Magnesium hydride (LiNH{sub 2}+MgH{sub 2}) as an alternative system was also briefly studied. The aims of this work are to achieve a deeper understanding of the reaction mechanism with the help of microstructural and thermodynamic studies, building a model to describe the sorption process and then to improve the system properties. As the desorption from LiNH{sub 2} particles is the first step of the desorption process of the LiNH{sub 2}+LiH system, the properties and sorption behavior of LiNH{sub 2} sample materials were studied separately first. So the work in this thesis can be mainly divided into two parts: LiNH{sub 2} samples and LiNH{sub 2}+LiH samples. In order to activate the sample materials, both dry ball milling and wet ball milling (with tetrahydrofuran) methods were used. Boron nitride was mainly applied as catalyst. Furthermore, titanium tetrachloride was also used as an alternative additive. The sorption behaviors were studied with the help of a volumetric and a gravimetric system. Further investigation methods include X-ray Diffraction (XRD) method, Scanning Electron Microscope (SEM), Brunauer-Emmett-Teller (BET) method, Differential Thermal Analysis (DTA)/ Thermo Gravimetric Analysis (TGA)/ Mass Spectrometry (MS), and others. The results obtained in this work show that no obvious microstructure differences have been found

Guiding of short, intense laser pulses through solid guides and preformed plasma channels

International Nuclear Information System (INIS)

Borghesi, M.; Mackinnon, A.J.; Gaillard, R.; Malka, G.; Vickers, C.; Willi, O.; Blanchot, N.; Miquel, J.L.; Canaud, B.; Davies, J.R.; Malka, G.; Offenberger, A.A.

2000-01-01

In a series of experiments carried out at the Rutherford Appleton Laboratory, Chilton (UK) and at the Commissariat a l'Energie Atomique, Limeil (France), various techniques of guiding ultra-intense laser pulses over distances exceeding the natural diffraction length were investigated. Efficient guiding was demonstrated both through density channels formed in an underdense plasma by an intense prepulse and through solid guides (hollow capillary tubes). Indication of collimated fast electron propagation though solid targets has also been obtained. (authors)

Approved parallel methods for characterisation of solid carbon

International Nuclear Information System (INIS)

Fitzer, E.

1976-01-01

The contribution gives instructions for the work routine for 1) qualitative radiographic characterization of the microstructural order of solid carbon specimens, 2) X-ray determination of the mean interlattice plane distance anti c/2 of carbons, 3) determination of the helium density of carbons by means of the reference pycnometer, 4) determination of the specific surface area of carbon samples from nitrogen absorption. These instructions for the characterization of solid carbons are the first step towards a collection and comparison of the methods used in the participating countries. The international carbon groups (carbon societies) plan to supplement this collection for every international carbon conference. This collection will serve as a basis for the establishment of international working instructions. (orig./IHOE) [de

Extremal-point densities of interface fluctuations

International Nuclear Information System (INIS)

Toroczkai, Z.; Korniss, G.; Das Sarma, S.; Zia, R. K. P.

2000-01-01

We introduce and investigate the stochastic dynamics of the density of local extrema (minima and maxima) of nonequilibrium surface fluctuations. We give a number of analytic results for interface fluctuations described by linear Langevin equations, and for on-lattice, solid-on-solid surface-growth models. We show that, in spite of the nonuniversal character of the quantities studied, their behavior against the variation of the microscopic length scales can present generic features, characteristic of the macroscopic observables of the system. The quantities investigated here provide us with tools that give an unorthodox approach to the dynamics of surface morphologies: a statistical analysis from the short-wavelength end of the Fourier decomposition spectrum. In addition to surface-growth applications, our results can be used to solve the asymptotic scalability problem of massively parallel algorithms for discrete-event simulations, which are extensively used in Monte Carlo simulations on parallel architectures. (c) 2000 The American Physical Society

X-ray electron density investigation of chemical bonding in van der Waals materials

Science.gov (United States)

Kasai, Hidetaka; Tolborg, Kasper; Sist, Mattia; Zhang, Jiawei; Hathwar, Venkatesha R.; Filsø, Mette Ø.; Cenedese, Simone; Sugimoto, Kunihisa; Overgaard, Jacob; Nishibori, Eiji; Iversen, Bo B.

2018-03-01

Van der Waals (vdW) solids have attracted great attention ever since the discovery of graphene, with the essential feature being the weak chemical bonding across the vdW gap. The nature of these weak interactions is decisive for many extraordinary properties, but it is a strong challenge for current theory to accurately model long-range electron correlations. Here we use synchrotron X-ray diffraction data to precisely determine the electron density in the archetypal vdW solid, TiS2, and compare the results with density functional theory calculations. Quantitative agreement is observed for the chemical bonding description in the covalent TiS2 slabs, but significant differences are identified for the interactions across the gap, with experiment revealing more electron deformation than theory. The present data provide an experimental benchmark for testing theoretical models of weak chemical bonding.

High-density near-field optical disc recording using phase change media and polycarbonate substrate

Science.gov (United States)

Shinoda, Masataka; Saito, Kimihiro; Ishimoto, Tsutomu; Kondo, Takao; Nakaoki, Ariyoshi; Furuki, Motohiro; Takeda, Minoru; Akiyama, Yuji; Shimouma, Takashi; Yamamoto, Masanobu

2004-09-01

We developed a high density near field optical recording disc system with a solid immersion lens and two laser sources. In order to realize the near field optical recording, we used a phase change recording media and a molded polycarbonate substrate. The near field optical pick-up consists of a solid immersion lens with numerical aperture of 1.84. The clear eye pattern of 90.2 GB capacity (160nm track pitch and 62 nm per bit) was observed. The jitter using a limit equalizer was 10.0 % without cross-talk. The bit error rate using an adaptive PRML with 8 taps was 3.7e-6 without cross-talk. We confirmed that the near field optical disc system is a promising technology for a next generation high density optical disc system.

Charge density wave crossover at low fillings in the fractional quantum Hall regime

International Nuclear Information System (INIS)

Cabo, A.; Claro, F.; Perez, A.; Maze, J.

2006-08-01

We show that besides the Wigner Crystal, the lowest Landau level supports a state with the same crystalline symmetry but qualitatively different charge density distribution at low densities. Instead of periodic peaks the new state forms percolating ridges that may favor an energy decrease through correlated ring exchange contributions. For the case of half electron per cell a crossover is found close to filling 1/7 between this new state and the Wigner-like solid, showing that transitions may occur from one to the other as the electron density is varied. This result is consistent with recent experimental findings. (author)

Application of lattice-gas cellular automata to the Brownian motion of solids in suspension

International Nuclear Information System (INIS)

Ladd, A.J.C.; Colvin, M.E.; Frenkel, D.

1988-01-01

An adaptation of lattice-gas cellular automata to the simulation of solid-fluid suspensions is described. The method incorporates both dissipative hydrodynamic forces and thermal fluctuations. At low solid densities, theoretical results for the drag force on a single disk and the viscosity of a suspension of disks are reproduced. The zero--shear-rate viscosity has been obtained over a range of packing fractions and results indicate that simulations of three-dimensional suspensions are feasible

Application of the monolithic solid oxide fuel cell to space power systems

International Nuclear Information System (INIS)

Myles, K.M.; Bhattacharyya, S.K.

1991-01-01

The monolithic solid-oxide fuel cell (MSOFC) is a promising electrochemical power generation device that is currently under development at Argonne National Laboratory. The extremely high power density of the MSOFC leads to MSOFC systems that have sufficiently high energy densities that they are excellent candidates for a number of space missions. The fuel cell can also be operated in reverse, if it can be coupled to an external power source, to regenerate the fuel and oxidant from the water product. This feature further enhances the potential mission applications of the MSOFC. In this paper, the current status of the fuel cell development is presented---the focus being on fabrication and currently achievable performance. In addition, a specific example of a space power system, featuring a liquid metal cooled fast spectrum nuclear reactor and a monolithic solid oxide fuel cell, is presented to demonstrate the features of an integrated system

Application of the monolithic solid oxide fuel cell to space power systems

Science.gov (United States)

Myles, Kevin M.; Bhattacharyya, Samit K.

1991-01-01

The monolithic solid-oxide fuel cell (MSOFC) is a promising electrochemical power generation device that is currently under development at Argonne National Laboratory. The extremely high power density of the MSOFC leads to MSOFC systems that have sufficiently high energy densities that they are excellent candidates for a number of space missions. The fuel cell can also be operated in reverse, if it can be coupled to an external power source, to regenerate the fuel and oxidant from the water product. This feature further enhances the potential mission applications of the MSOFC. In this paper, the current status of the fuel cell development is presented—the focus being on fabrication and currently achievable performance. In addition, a specific example of a space power system, featuring a liquid metal cooled fast spectrum nuclear reactor and a monolithic solid oxide fuel cell, is presented to demonstrate the features of an integrated system.

Evidence of two-stage melting of Wigner solids

Science.gov (United States)

Knighton, Talbot; Wu, Zhe; Huang, Jian; Serafin, Alessandro; Xia, J. S.; Pfeiffer, L. N.; West, K. W.

2018-02-01

Ultralow carrier concentrations of two-dimensional holes down to p =1 ×109cm-2 are realized. Remarkable insulating states are found below a critical density of pc=4 ×109cm-2 or rs≈40 . Sensitive dc V-I measurement as a function of temperature and electric field reveals a two-stage phase transition supporting the melting of a Wigner solid as a two-stage first-order transition.

Non Debye approximation on specific heat of solids

Science.gov (United States)

Bhattacharjee, Ruma; Das, Anamika; Sarkar, A.

2018-05-01

A simple non Debye frequency spectrum is proposed. The normalized frequency spectrum is compared to that of Debye spectrum. The proposed spectrum, provides a good account of low frequency phonon density of states, which gives a linear temperature variation at low temperature in contrast to Debye T3 law. It has been analyzed that the proposed model provides a good account of excess specific heat for nanostructure solid.

Three-dimensional nitrogen and boron co-doped graphene for high-performance all-solid-state supercapacitors

Energy Technology Data Exchange (ETDEWEB)

Wu, Zhong-Shuai; Chen, Long; Sun, Yi; Muellen, Klaus [Max-Planck-Institut fuer Polymerforschung, Ackermannweg 10, 55128 Mainz (Germany); Winter, Andreas; Turchanin, Andrey [Universitaet Bielefeld, Fakultaet fuer Physik, Physik Supramolekularer Systeme und Oberflaechen, Universitaetsstr. 25D, 33615 Bielefeld (Germany); Feng, Xinliang [Max-Planck-Institut fuer Polymerforschung, Ackermannweg 10, 55128 Mainz (Germany); School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, 200240, Shanghai (China)

2012-09-25

A simplified prototype device of high-performance all-solid-state supercapacitors (ASSSs) based on 3D nitrogen and boron co-doped monolithic graphene aerogels (BN-GAs) is demonstrated for the first time. The resulting ASSSs show high specific capacitance, good rate capability, and enhanced energy density or power density. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Density functional theory a practical introduction

CERN Document Server

Sholl, David

2009-01-01

Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to studen...

Electron emission from solids induced by swift heavy ions

International Nuclear Information System (INIS)

Xiao Guoqing

2000-01-01

The recent progresses in experimental and theoretical studies of the collision between swift heavy ion and solids as well as electron emission induced by swift heavy ion in solids were briefly reviewed. Three models, Coulomb explosion, thermal spike and repulsive long-lived states, for interpreting the atomic displacements stimulated by the electronic energy loss were discussed. The experimental setup and methods for measuring the electron emission from solids were described. The signification deviation from a proportionality between total electron emission yields and electronic stopping power was found. Auger-electron and convoy-electron spectra are thought to be a probe for investigating the microscopic production mechanisms of the electronic irradiation-damage. Electron temperature and track potential at the center of nuclear tracks in C and polypropylene foils induced by 5 MeV/u heavy ions, which are related to the electronic excitation density in metals and insulators respectively, were extracted by measuring the high resolution electron spectra

Dynamics of Laser-Driven Shock Waves in Solid Targets

Science.gov (United States)

Aglitskiy, Y.; Karasik, M.; Velikovich, A. L.; Serlin, V.; Weaver, J.; Schmitt, A. J.; Obenschain, S. P.; Grun, J.; Metzler, N.; Zalesak, S. T.; Gardner, J. H.; Oh, J.; Harding, E. C.

2009-11-01

Accurate shock timing is a key issue of both indirect- and direct-drive laser fusions. The experiments on the Nike laser at NRL presented here were made possible by improvements in the imaging capability of our monochromatic x-ray diagnostics based on Bragg reflection from spherically curved crystals. Side-on imaging implemented on Nike makes it possible to observe dynamics of the shock wave and ablation front in laser-driven solid targets. We can choose to observe a sequence of 2D images or a continuous time evolution of an image resolved in one spatial dimension. A sequence of 300 ps snapshots taken using vanadium backlighter at 5.2 keV reveals propagation of a shock wave in a solid plastic target. The shape of the shock wave reflects the intensity distribution in the Nike beam. The streak records with continuous time resolution show the x-t trajectory of a laser-driven shock wave in a 10% solid density DVB foam.

Emerging applications of spark plasma sintering in all solid-state lithium-ion batteries and beyond

Science.gov (United States)

Zhu, Hongzheng; Liu, Jian

2018-07-01

Solid-state batteries have received increasing attention due to their high safety aspect and high energy and power densities. However, the development of solid-state batteries is hindered by inferior solid-solid interfaces between the solid-state electrolyte and electrode, which cause high interfacial resistance, reduced Li-ion and electron transfer rate, and limited battery performance. Recently, spark plasma sintering (SPS) is emerging as a promising technique for fabricating solid-state electrolyte and electrode pellets with clean and intimate solid-solid interfaces. During the SPS process, the unique reaction mechanism through the combination of current, pressure and high heating rate allow the formation of desirable solid-solid interfaces between active material particles. Herein, this work focuses on the overview of the application of SPS for fabricating solid-state electrolyte and electrode in all solid-state Li-ion batteries, and beyond, such as solid-state Li-S and Na-ion batteries. The correlations among SPS parameters, interfacial resistance, and electrochemical properties of solid-state electrolytes and electrodes are discussed for different material systems. In the end, we point out future opportunities and challenges associated with SPS application in the hot area of solid-state batteries. It is expected that this timely review will stimulate more fundamental and applied research in the development of solid-state batteries by SPS.

Assessment of all-solid-state lithium-ion batteries

Science.gov (United States)

Braun, P.; Uhlmann, C.; Weiss, M.; Weber, A.; Ivers-Tiffée, E.

2018-07-01

All-solid-state lithium-ion batteries (ASSBs) are considered as next generation energy storage systems. A model might be very useful, which describes all contributions to the internal cell resistance, enables an optimization of the cell design, and calculates the performance of an open choice of cell architectures. A newly developed one-dimensional model for ASSBs is presented, based on a design concept which employs the use of composite electrodes. The internal cell resistance is calculated by linking two-phase transmission line models representing the composite electrodes with an ohmic resistance representing the solid electrolyte (separator). Thereby, electrical parameters, i.e. ionic and electronic conductivity, electrochemical parameters, i.e. charge-transfer resistance at interfaces and lithium solid-state diffusion, and microstructure parameters, i.e. electrode thickness, particle size, interface area, phase composition and tortuosity, are considered as the most important material and design parameters. Subsequently, discharge curves are simulated, and energy- and power-density characteristics of all-solid-state cell architectures are calculated. These model calculations are discussed and compared with experimental data from literature for a high power LiCoO2-Li10GeP2S12/Li10GeP2S12/Li4Ti5O12-Li10GeP2S12 cell.

A tight-binding potential for the simulation of solid and liquid iodine

CERN Document Server

Kozlovskii, T

2003-01-01

In this work, we suggest an interatomic potential for iodine applicable to the simulation of the condensed phases of the halogen within the temperature and density range accessible to experiments. The potential includes an attractive term that is partitioned into directional chemical bonding with a many-particle character and a pairwise interaction. Despite its simplicity, the potential reproduces the crystal structure of solid iodine, the presence of atomic phases with increasing pressure, and the metallic or insulating character of the solid phases. Finally, we present preliminary simulation results for fluid iodine.

Heat supply from municipal solid waste incineration plants in Japan: Current situation and future challenges.

Science.gov (United States)

Tabata, Tomohiro; Tsai, Peii

2016-02-01

The use of waste-to-energy technology as part of a municipal solid waste management strategy could reduce the use of fossil fuels and contribute to prevention of global warming. In this study, we examined current heat and electricity production by incineration plants in Japan for external use. Herein, we discuss specific challenges to the promotion of heat utilisation and future municipal solid waste management strategies. We conducted a questionnaire survey to determine the actual conditions of heat production by incineration plants. From the survey results, information of about 498 incineration plants was extracted. When we investigated the relationship between heat production for external use and population density where incineration plants were located, we found that regions with a population density situation. © The Author(s) 2015.

Nonlinear effects in interactions of swift ions with solids

International Nuclear Information System (INIS)

Crawford, O.H.; Dorado, J.J.; Flores, F.

1994-01-01

The passage of a swift charged particle through a solid gives rise to a wake of induced electron density behind the particle. It is calculated for a proton penetrating an electron gas having the density of the valence electrons in gold, assuming linear response of the medium. The induced potential associated with the wake is responsible for the energy loss of the particle, and for many effects that have captured recent interest. These include, among others, vicinage effects on swift ion clusters, emission of electrons from bombarded solids, forces on swift ions near a surface, and energy shifts in electronic states of channeled ions. Furthermore, the wake has a determining influence on the spatial distribution, and character, of energy deposition in the medium. Previous theoretical studies of these phenomena have employed a linear wake, i.e., one that is proportional to the charge of the projectile, eZ. However, in most experiments that measure these effects, the conditions are such that the wake must include higher-order terms in Z. The purpose of this study is to analyze the nonlinear wake, to understand how the linear results must be revised

Modeling the electrified solid-liquid interface

DEFF Research Database (Denmark)

Rossmeisl, Jan; Skulason, Egill; Björketun, Mårten

2008-01-01

function can be related directly to the potential scale of the normal hydrogen electrode. We also show how finite-size effects in common periodic slab-type calculations can be avoided in calculations of activation energies and reaction energies for charge transfer reactions, where we use the Heyrovsky......A detailed atomistic model based on density functional theory calculations is presented of the charged solid-electrolyte interface. Having protons solvated in a water bilayer outside a Pt(111) slab with excess electrons, we show how the interface capacitance is well described and how the work...

Removal of turbidity and suspended solids backwash water from rapid sand filter by using electrocoagulation

Directory of Open Access Journals (Sweden)

AR Yari

2016-07-01

Full Text Available Introduction: By appropriate method can be recycled more than 95 percent effluent backwashing the filter. This study aimed to examine the efficiency of the electrocoagulation process on turbidity and suspended solids removal from backwash effluent of rapid sand filter of water treatment plants No 1 in Karaj. Methods: This bench-scale experimental study was carried out on the samples of backwash effluent in a batch system. The Plexiglas tank with a volume of 4 liters, containing of 4 plate electrodes made of aluminum and iron was connected to a direct current power supply. Samples every 15 minutes to measure turbidity and suspended solids collected in the middle of the reactor and examined. Effect of several parameters such as current density, reaction time and voltage were studied. The total number of samples tested were 48. Turbidity and total suspended solids was measured by nephlometry and gravimetric method, respectively. Results: The highest removal efficiency of turbidity and suspended solids in reaction time of 60 minutes, current density of 2 mA and a voltage of 45 mV was observed. The highest removal efficiency of turbidity in aluminum and iron electrodes were 96.83 and 83.77 %, respectively. Also The highest removal efficiency of suspended solids were 96.73 and 86.22 %, respectively. Conclusion: The results showed that electro- coagulation process can be a good choice to remove turbidity and suspended from backwash of rapid sand filter. Aluminum electrode efficiency in the removal of turbidity and suspended solids was greater than the iron electrode.

Annealing effects in solid-state track recorders

International Nuclear Information System (INIS)

Gold, R.; Roberts, J.H.; Ruddy, F.H.

1981-01-01

Current analyses of the annealing process in Solid State Track Recorders (SSTR) reveal fundamental misconceptions. The use of the Arrhenius equation to describe the decrease in track density resulting from annealing is shown to be incorrect. To overcome these deficiencies, generalized reaction rate theory is used to describe the annealing process in SSTR. Results of annealing experiments are used to guide this theoretical formulation. Within this framework, the concept of energy per etchable defect for SSTR is introduced. A general correlation between sensitivity and annealing susceptibility in SSTR is deduced. In terms of this general theory, the apparent correlation between fission track size and fission track density observed under annealing is readily explained. Based on this theoretical treatment of annealing phenomena, qualitative explanations are advanced for current enigmas in SSTR cosmic ray work

Probability density of wave function of excited photoelectron: understanding XANES features

Czech Academy of Sciences Publication Activity Database

Šipr, Ondřej

2001-01-01

Roč. 8, - (2001), s. 232-234 ISSN 0909-0495 R&D Projects: GA ČR GA202/99/0404 Institutional research plan: CEZ:A02/98:Z1-010-914 Keywords : XANES * PED - probability density of wave function Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.519, year: 2001

Chemical theory and modelling through density across length scales

International Nuclear Information System (INIS)

Ghosh, Swapan K.

2016-01-01

One of the concepts that has played a major role in the conceptual as well as computational developments covering all the length scales of interest in a number of areas of chemistry, physics, chemical engineering and materials science is the concept of single-particle density. Density functional theory has been a versatile tool for the description of many-particle systems across length scales. Thus, in the microscopic length scale, an electron density based description has played a major role in providing a deeper understanding of chemical binding in atoms, molecules and solids. Density concept has been used in the form of single particle number density in the intermediate mesoscopic length scale to obtain an appropriate picture of the equilibrium and dynamical processes, dealing with a wide class of problems involving interfacial science and soft condensed matter. In the macroscopic length scale, however, matter is usually treated as a continuous medium and a description using local mass density, energy density and other related property density functions has been found to be quite appropriate. The basic ideas underlying the versatile uses of the concept of density in the theory and modelling of materials and phenomena, as visualized across length scales, along with selected illustrative applications to some recent areas of research on hydrogen energy, soft matter, nucleation phenomena, isotope separation, and separation of mixture in condensed phase, will form the subject matter of the talk. (author)

Performance of 'Rocha' and 'Santa Maria' pears as affected by planting density

Directory of Open Access Journals (Sweden)

Mateus da Silveira Pasa

2015-02-01

Full Text Available The objective of this work was to evaluate the performance of 'Rocha' and 'Santa Maria' pears at two planting densities. The experiment was carried out during the 2011/2012, 2012/2013, and 2013/2014 growing seasons, in one-year-old orchards (2011/2012 of 'Rocha' and 'Santa Maria' pears, trained in a central-leader system and planted in two densities (2,000 and 4,000 trees per hectare. The assessed parameters were: production per hectare, production per tree, yield efficiency, number of fruit per tree, average fruit weight, trunk diameter increment, fruit firmness, and soluble solid contents. The cumulative yield of 'Rocha' is greater at the higher planting density, whereas the yield efficiency of 'Santa Maria' increases at the lower planting density, as the trees get more mature. Trunk diameter of 'Rocha' also increases at the lower planting density. However, fruit quality parameters in both cultivars are little affected by planting density.

Importance of non-local electron-positron correlations for positron annihilation characteristics in solids

International Nuclear Information System (INIS)

Rubaszek, A.

2001-01-01

Several methods to describe the electron-positron (e-p) correlation effects are used in calculations of positron annihilation characteristics in solids. The weighted density approximation (WDA), giving rise to the non-local, state-selective e-p correlation functions, is applied to calculate positron annihilation rates and e-p momentum densities in a variety of metals and silicon. The WDA results are compared to the results of other methods such as the independent particle model, local density approximation, generalised gradient approximation, and also to experiments. The importance of non-locality and state-dependence of the e-p correlation functions is discussed. (orig.)

Dynamics of interaction of ultrashort laser pulses with solid targets

International Nuclear Information System (INIS)

Cang Yu; Wang Wei; Zhang Jie

2001-01-01

Using Saha equation, a simple model is proposed for the dynamics of interaction between ultrashort laser pulses and solid targets. An adiabatic expansion model is adopted to study the expansion phase after the heating phase. Temporal evolvement of the dynamics of the interaction is obtained, from which the electron temperature, density, ionization balances can be determined

Density of thermal vacancies in γ-Ti-Al-M, M = Si, Cr, Nb, Mo, Ta or W

International Nuclear Information System (INIS)

Woodward, C.; Kajihara, S.

1999-01-01

Modifications to alloy chemistry are often used to tailor the intrinsic flow behavior of structural materials. Models of creep in intermetallic alloys must account for the influence of chemistry on the available intrinsic creep mechanisms. As in simple metals the presence of vacancies strongly influences bulk diffusion processes in these materials. Limiting the density of constitutional and thermal vacancies by alloying may produce materials with enhanced creep properties. The energy of intrinsic and substitutional point defects in L1 0 TiAl is calculated within a first principles, local density functional theory framework. Relaxed structures and energies for vacancies, antisites and solid solutions are calculated using a plane-wave-pseudopotential method. Calculated defect energies are used within a canonical ensemble formalism to estimate the point defect densities as a function of temperature and composition. The density of vacancies is found to be sensitive to the underlying stoichiometry of TiAl. The dependence of the vacancy concentration for solid solutions of Si, Cr, Nb, Mo, Ta and W is also predicted

Tsunami Speed Variations in Density-stratified Compressible Global Oceans

Science.gov (United States)

Watada, S.

2013-12-01

Recent tsunami observations in the deep ocean have accumulated unequivocal evidence that tsunami traveltime delays compared with the linear long-wave tsunami simulations occur during tsunami propagation in the deep ocean. The delay is up to 2% of the tsunami traveltime. Watada et al. [2013] investigated the cause of the delay using the normal mode theory of tsunamis and attributed the delay to the compressibility of seawater, the elasticity of the solid earth, and the gravitational potential change associated with mass motion during the passage of tsunamis. Tsunami speed variations in the deep ocean caused by seawater density stratification is investigated using a newly developed propagator matrix method that is applicable to seawater with depth-variable sound speeds and density gradients. For a 4-km deep ocean, the total tsunami speed reduction is 0.45% compared with incompressible homogeneous seawater; two thirds of the reduction is due to elastic energy stored in the water and one third is due to water density stratification mainly by hydrostatic compression. Tsunami speeds are computed for global ocean density and sound speed profiles and characteristic structures are discussed. Tsunami speed reductions are proportional to ocean depth with small variations, except for in warm Mediterranean seas. The impacts of seawater compressibility and the elasticity effect of the solid earth on tsunami traveltime should be included for precise modeling of trans-oceanic tsunamis. Data locations where a vertical ocean profile deeper than 2500 m is available in World Ocean Atlas 2009. The dark gray area indicates the Pacific Ocean defined in WOA09. a) Tsunami speed variations. Red, gray and black bars represent global, Pacific, and Mediterranean Sea, respectively. b) Regression lines of the tsunami velocity reduction for all oceans. c)Vertical ocean profiles at grid points indicated by the stars in Figure 1.

Aerodynamics of solid bodies in the solar nebula

Energy Technology Data Exchange (ETDEWEB)

Weidenschilling, S J [Carnegie Institution of Washington, D.C. (USA). Dept. of Terrestrial Magnetism

1977-07-01

On a centrally condensed solar nebula, the pressure gradient in the gas causes the nebula to rotate more slowly than the free orbital velocity. Drag forces cause the orbits of solid bodies to decay. Their motions have been investigated analytically and numerically for all applicable drag laws. The maximum radial velocity developed is independent of the drag law, and insensitive to the nebular mass. Results are presented for a variety of model nebulae. Radial velocities depend strongly on particle size, reaching values of the order of 10/sup 4/ cm/s for metre-sized objects. Possible consequences include: mixing of solid matter with the solar nebula on short timescales, collisions leading to rapid accumulation of planetesimals, fractionation of bodies by size or density, and production of regions of anomalous composition in the solar nebula.

Specific Impulses Losses in Solid Propellant Rockets

Science.gov (United States)

1974-12-17

the solid we go back to the wall flux. Platinum film thermometric probes [77, 78], developed for somewhat similar problems, were used without succ...AS: E Paper 63-41A 207, 1964. [83) A.D. KIDEIR .A XU - J.A. CAHILL - The density of liquid aluminium oxide. J. Inovg. luc.. Chem. vol.14, no 3-4, p...IELLOR - I. GLL.ASIJ - Augo.nted ignition effi ciency for aluminium . Combustion Science rand Tcchnology, vol. I, p. 437, 1970. [90s EIJ. IJJ tBAU

Solid-state supercapacitors with ionic liquid gel polymer electrolyte based on poly (3, 4-ethylenedioxythiophene), carbon nanotubes, and metal oxides nanocomposites for electrical energy storage

Science.gov (United States)

Obeidat, Amr M.

Clean and renewable energy systems have emerged as an important area of research having diverse and significant new applications. These systems utilize different energy storage methods such as the batteries and supercapacitors. Supercapacitors are electrochemical energy storage devices that are designed to bridge the gap between batteries and conventional capacitors. Supercapacitors which store electrical energy by electrical double layer capacitance are based on large surface area structured carbons. The materials systems in which the Faradaic reversible redox reactions store electrical energy are the transition metal oxides and electronically conducting polymers. Among the different types of conducting polymers, poly (3, 4- ethylenedioxythiophene) (PEDOT) is extensively investigated owing to its chemical and mechanical stability. Due to instability of aqueous electrolytes at high voltages and toxicity of organic electrolytes, potential of supercapacitors has not been fully exploited. A novel aspect of this work is in utilizing the ionic liquid gel polymer electrolyte to design solid-state supercapacitors for energy storage. Various electrochemical systems were investigated including graphene, PEDOT, PEDOT-carbon nanotubes, PEDOT-manganese oxide, and PEDOT-iron oxide nanocomposites. The electrochemical performance of solid-state supercapacitor devices was evaluated based on cyclic voltammetry (CV), charge-discharge (CD), prolonged cyclic tests, and electrochemical impedance spectroscopy (EIS) techniques. Raman spectroscopy technique was also utilized to analyze the bonding structure of the electrode materials. The graphene solid-state supercapacitor system displayed areal capacitance density of 141.83 mF cm-2 based on high potential window up to 4V. The PEDOT solid-state supercapacitor system was synthesized in acetonitrile and aqueous mediums achieving areal capacitance density of 219.17 mF cm-2. The hybrid structure of solid-state supercapacitors was also

Recent Developments of All-Solid-State Lithium Secondary Batteries with Sulfide Inorganic Electrolytes.

Science.gov (United States)

Xu, Ruochen; Zhang, Shengzhao; Wang, Xiuli; Xia, Yan; Xia, Xinhui; Wu, Jianbo; Gu, Changdong; Tu, Jiangping

2018-04-20

Due to the increasing demand of security and energy density, all-solid-state lithium ion batteries have become the promising next-generation energy storage devices to replace the traditional liquid batteries with flammable organic electrolytes. In this Minireview, we focus on the recent developments of sulfide inorganic electrolytes for all-solid-state batteries. The challenges of assembling bulk-type all-solid-state batteries for industrialization are discussed, including low ionic conductivity of the present sulfide electrolytes, high interfacial resistance and poor compatibility between electrolytes and electrodes. Many efforts have been focused on the solutions for these issues. Although some progresses have been achieved, it is still far away from practical application. The perspectives for future research on all-solid-state lithium ion batteries are presented. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Vacuum heating evaluation for plasmas of exponentially decreasing density profile

International Nuclear Information System (INIS)

Pestehe, S.J.; Mohammadnejad, M.

2008-01-01

Ultra-short pulse lasers have opened a regime of laser-plasma interaction where plasmas have scale lengths shorter than the laser wavelength and allow the possibility of generating near-solid density plasmas. The interaction of high-intensity laser beams with sharply bounded high-density and small scale length plasmas is considered. Absorption of the laser energy associated with the mechanism of dragging electrons out of the plasma into the vacuum and sending them back into the plasma with the electric field component along the density gradient, so called vacuum heating, is studied. An exponentially decreasing electron density profile is assumed. The vector potential of the electromagnetic field propagating through the plasma is calculated and the behaviour of the electric and magnetic components of the electromagnetic field is studied. The fraction of laser power absorbed in this process is calculated and plotted versus the laser beam incidence angle, illumination energy, and the plasma scale length

Porosity and density measurements of sodium acetate trihydrate for thermal energy storage

DEFF Research Database (Denmark)

Dannemand, Mark; Delgado, Monica; Lazaro, Ana

2018-01-01

Sodium acetate trihydrate (SAT) can be used as phase change material in latent heat storage with or without utilizing supercooling. The change of density between liquid to solid state leads to formation of cavities inside the bulk SAT during solidification. Samples of SAT which had solidified from...

Understanding the solid-state forms of fenofibrate - a spectroscopic and computational study

DEFF Research Database (Denmark)

Heinz, Andrea; Gordon, Keith C; McGoverin, Cushla M

2009-01-01

combined with density functional theory calculations [B3LYP 6-31G(d)], solid-state changes that occur upon recrystallization of amorphous fenofibrate were monitored and described using in situ Raman spectroscopy. A comparison of the calculated vibrational spectra of a fenofibrate monomer and two dimer...

One-step spray processing of high power all-solid-state supercapacitors

Science.gov (United States)

Huang, Chun; Grant, Patrick S.

2013-01-01

Aqueous suspensions of multi-wall carbon nanotubes (MWNTs) in dilute H2SO4 were sprayed onto both sides of a Nafion membrane and dried to fabricate flexible solid-state supercapacitors. A single cell with MWNT-only electrodes had a capacitance of 57 F g−1 per electrode at 2 mV s−1 and 44 F g−1 at 150 mV s−1 but with low H+ mobility. Cells with MWNT + ionomer hybrid electrodes showed higher H+ mobility, and the electric double layer (EDL) capacitance increased to 145 F g−1 at 2 mV s−1 and 91 F g−1 at 150 mV s−1. The energy and power densities of one electrode charged to 1 V at 1 A g−1 were 12.9 Wh kg−1 and 3.3 kW kg−1 respectively. Three solid-state supercapacitor cells connected in series charged to 3 V at 1 and 2 A g−1 provided a device power density of 8.9 kW kg−1 at 1 A g−1 and 9.4 kW kg−1 at 2 A g−1, the highest for all-solid-state EDL supercapacitors. PMID:23928828

Laser-solid interaction and dynamics of the laser-ablated materials

International Nuclear Information System (INIS)

Chen, K.R.; Leboeuf, J.N.; Geohegan, D.B.; Wood, R.F.; Donato, J.M.; Liu, C.L.; Puretzky, A.A.

1995-01-01

Rapid transformations through the liquid and vapor phases induced by laser-solid interactions are described by the authors' thermal model with the Clausius-Clapeyron equation to determine the vaporization temperature under different surface pressure condition. Hydrodynamic behavior of the vapor during and after ablation is described by gas dynamic equations. These two models are coupled. Modeling results show that lower background pressure results lower laser energy density threshold for vaporization. The ablation rate and the amount of materials removed are proportional to the laser energy density above its threshold. The authors also demonstrate a dynamic source effect that accelerates the unsteady expansion of laser-ablated material in the direction perpendicular to the solid. A dynamic partial ionization effect is studied as well. A self-similar theory shows that the maximum expansion velocity is proportional to c s α, where 1 - α is the slope of the velocity profile. Numerical hydrodynamic modeling is in good agreement with the theory. With these effects, α is reduced. Therefore, the expansion front velocity is significantly higher than that from conventional models. The results are consistent with experiments. They further study how the plume propagates in high background gas condition. Under appropriate conditions, the plume is slowed down, separates with the background, is backward moving, and hits the solid surface. Then, it splits into two parts when it rebounds from the surface. The results from the modeling will be compared with experimental observations where possible

Molecular and solid-state properties of tris-(8-hydroxyquinolate)-aluminum

International Nuclear Information System (INIS)

Martin, Richard L.; Kress, Joel D.; Campbell, I. H.; Smith, D. L.

2000-01-01

We use a hybrid density-functional-theory approach to calculate ground-state electronic properties and a time-dependent density-functional-theory approach to investigate the excited state electronic properties of molecular tris-(8-hydroxyquinolate)-aluminum, Alq. The calculated molecular results are compared with measurements on dense solid-state films of Alq. We specifically consider: the optical absorption spectrum near the fundamental absorption threshold, the ionization potential, the single-particle energy gap, the static dielectric constant, and the electric-field dependence of the electron mobility. We find that the molecular calculations can describe the optical absorption spectrum near the fundamental absorption threshold without significant corrections for solid-state effects. The energies of the triplet excited states are computed and the lowest triplet is found to lie 0.64 eV below the lowest excited singlet state. In contrast, large dielectric corrections must be included for the molecular calculations to describe the ionization potential and single-particle energy gap. When these dielectric corrections are made, using the calculated molecular polarizability, which accurately gives the measured static dielectric constant, both the ionization potential and single-particle energy gap are well described. The calculated molecular dipole moment can be used to interpret the electric-field dependence of the electron mobility. The solid-state properties, determined from the molecular calculations, are then used in a device model to describe the measured current-voltage characteristics in Alq diodes. (c) 2000 The American Physical Society

Matter density versus distance for the neutrino beam from Fermilab to Lead, South Dakota, and comparison of oscillations with variable and constant density

Science.gov (United States)

Roe, Byron

2017-06-01

This paper is divided into two parts. In the first part, the material densities passed through for neutrinos going from FNAL to Sanford Laboratory are calculated using two recent density tables, Crustal [G. Laske, G. Masters, Z. Ma, and M. Pasyanos, Update on CRUST1.0—A 1-degree global model of Earth's crust, Geophys. Res. Abstracts 15, EGU2013-2658 (2013),; For the programs and tables, see the website: http://igppweb.ucsd.edu/ gabi/crust1.html.] and Shen-Ritzwoller [W. Shen and M. H. Ritzwoller, Crustal and uppermost mantle structure beneath the United States, J. Geophys. Res.: Solid Earth 121, 4306 (2016)], as well as the values from an older table PEMC [A. M. Dziewonski, A. L. Hales, and E. R. Lapwood, Parametrically simple earth models consistent with geophysical data, Phys. Earth Plan. Int. 10, 12 (1975); For further information see the website: http://ds.iris.edu/ds/products/emc-pem/.]. In the second part, neutrino oscillations at Sanford Laboratory are examined for the variable density table of Shen-Ritzwoller. These results are then compared with oscillation results using the mean density from the Shen-Ritzwoller tables and with one other fixed density. For the tests made here, the mean density results are quite similar to the results using the variable density vs distance.

LCAO fitting of positron 2D-ACAR momentum densities of non-metallic solids

International Nuclear Information System (INIS)

Chiba, T.

2001-01-01

We present a least-squares fitting method to fit and analyze momentum densities obtained by 2D-ACAR. The method uses an LCAO-MO as a fitting basis and thus is applicable to non-metals. Here we illustrate the method by taking MgO as an example. (orig.)

LCAO fitting of positron 2D-ACAR momentum densities of non-metallic solids

Energy Technology Data Exchange (ETDEWEB)

Chiba, T. [National Inst. for Research in Inorganic Materials, Tsukuba, Ibaraki (Japan)

2001-07-01

We present a least-squares fitting method to fit and analyze momentum densities obtained by 2D-ACAR. The method uses an LCAO-MO as a fitting basis and thus is applicable to non-metals. Here we illustrate the method by taking MgO as an example. (orig.)

Ab initio approach to the ion stopping power at the plasma-solid interface

Science.gov (United States)

Bonitz, Michael; Schlünzen, Niclas; Wulff, Lasse; Joost, Jan-Philip; Balzer, Karsten

2016-10-01

The energy loss of ions in solids is of key relevance for many applications of plasmas, ranging from plasma technology to fusion. Standard approaches are based on density functional theory or SRIM simulations, however, the applicability range and accuracy of these results are difficult to assess, in particular, for low energies. Here we present an independent approach that is based on ab initio nonequilibrium Green functions theory, e.g. that allows to incorporate electronic correlations effects of the solid. We present the first application of this method to low-temperature plasmas, concentrating on proton and alpha-particle stopping in a graphene layer. In addition to the stopping power we present time-dependent results for the local electron density, the spectral function and the photoemission spectrum that is directly accessible in optical, UV or x-ray diagnostics. http://www.itap.uni-kiel.de/theo-physik/bonitz/.

The influence of roadside solid and vegetation barriers on near-road air quality

Science.gov (United States)

Ghasemian, Masoud; Amini, Seyedmorteza; Princevac, Marko

2017-12-01

The current study evaluates the influence of roadside solid and vegetation barriers on the near-road air quality. Reynolds Averaged Navier-Stokes (RANS) technique coupled with the k - ε realizable turbulence model is utilized to investigate the flow pattern and pollutant concentration. A scalar transport equation is solved for a tracer gas to represent the roadway pollutant emissions. In addition, a broad range of turbulent Schmidt numbers are tested to calibrate the scalar transport equation. Three main scenarios including flat terrain, solid barrier, and vegetative barrier are studied. To validate numerical methodology, predicted pollutant concentration is compared with published wind tunnel data. Results show that the solid barrier induces an updraft motion and lofts the vehicle emission plume. Therefore, the ground-level pollutant concentration decreases compared to the flat terrain. For the vegetation barrier, different sub-scenarios with different vegetation densities ranging from approximately flat terrain to nearly solid barrier are examined. Dense canopies act in a similar manner as a solid barrier and mitigate the pollutant concentration through vertical mixing. On the other hand, the high porosity vegetation barriers reduce the wind speed and lead to a higher pollutant concentration. As the vegetation density increases, i.e. the barrier porosity decreases, the recirculation zone behind the canopy becomes larger and moves toward the canopy. The dense plant canopy with LAD = 3.33m-2m3 can improve the near-road air quality by 10% and high porosity canopy with LAD = 1m-2m3 deteriorates near-road air quality by 15%. The results of this study can be implemented as green infrastructure design strategies by urban planners and forestry organizations.

Influence of industrial solid waste addition on properties of soil-cement bricks

Directory of Open Access Journals (Sweden)

F. B. Siqueira

Full Text Available Abstract The reuse of pollutant solid wastes produced in distinct industrial activities (avian eggshell waste and welding flux slag waste as a source of alternative raw material for producing soil-cement bricks for civil construction was investigated. Soil-cement bricks containing up to 30 wt% of industrial solid waste were uniaxially pressed and cured for 28 days. Special emphasis is given on the influence of solid waste addition on the technical properties (as such volumetric shrinkage, water absorption, bulk density, durability, and compressive strength, microstructure and mineral phases of soil-cement bricks. Microstructural evolution was evaluated via confocal microscopy. The experimental results showed that the solid wastes behave as charge material and influenced both technical properties and microstructure of the soil-cement bricks. It was found that up to 15 wt% of welding flux slag waste and up to 30 wt% of avian eggshell waste could be added into the soil-cement bricks for use as building material.

Structure and properties of simple molecular systems at very high density

International Nuclear Information System (INIS)

LeSar, R.

1989-01-01

The use of computer simulations in the study of molecular systems at very high density is reviewed. Applications to the thermodynamics of dense fluid nitrogen and phase transitions in solid oxygen are presented. The effects of changes in the atomic electronic structure on the equation of state of very dense helium are discussed. 19 refs., 2 figs

Isotope effects in lithium hydride and lithium deuteride crystals by molecular dynamics simulations.

Science.gov (United States)

Dammak, Hichem; Antoshchenkova, Ekaterina; Hayoun, Marc; Finocchi, Fabio

2012-10-31

Molecular dynamics (MD) simulations have been carried out to study isotope effects in lithium hydride and lithium deuteride crystals. Quantum effects on nuclear motion have been included through a quantum thermal bath (QTB). The interatomic forces were described either within the density functional theory (DFT) in the generalized gradient approximation (GGA) or by the phenomenological approach using the shell model. For both models, the isotopic shift in the lattice parameter can be successfully predicted by QTB-MD simulations. The slope of the experimental isotopic shift in pressure is satisfactorily reproduced by QTB-MD within DFT-GGA, in contrast to both density functional perturbation theory and QTB-MD with the shell model. We have analyzed the reasons for these discrepancies through the vibrational densities of states and the isotopic shifts in bulk modulus. The results illustrate the importance of anharmonic contributions to vibrations and to the isotopic pressure shift between LiH and LiD.

Influence of lanthanium atoms on the physico-chemical properties of GeS0,5Se0,5 solid solutions

International Nuclear Information System (INIS)

Murguzov, M.I.; Alakbarov, A.S.; Bayramov, R.B.

2010-01-01

By the methods of physical-chemical analysis (DTA, X-ray, MSA, as well as measurement of microhardness and density determination) the influence of La on the physico-chemical properties of solid solutions (GeS 0 ,5Se 0 ,5) 1 -x(La) x was studied and its microdiagram was plotted. At room temperature the GeS 0 ,5Se 0 ,5 based solid solid solution extent to 4 at. percent La. The dependence of lanthane microhardness was studied

Crystal-Structure Contribution to the Solid Solubility in Transition Metal Alloys

DEFF Research Database (Denmark)

Ruban, Andrei; Skriver, Hans Lomholt; Nørskov, Jens Kehlet

1998-01-01

The solution energies of 4d metals in other 4d metals as well as the bcc-hcp structural energy differences in random 4d alloys are calculated by density functional theory. It is shown that the crystal structure of the host plays a crucial role in the solid solubility. A local virtual bond...

Hierarchically MnO2-Nanosheet Covered Submicrometer-FeCo2O4-Tube Forest as Binder-Free Electrodes for High Energy Density All-Solid-State Supercapacitors.

Science.gov (United States)

Zhu, Baogang; Tang, Shaochun; Vongehr, Sascha; Xie, Hao; Meng, Xiangkang

2016-02-01

The current problem of the still relatively low energy densities of supercapacitors can be effectively addressed by designing electrodes hierarchically on micro- and nanoscale. Herein, we report the synthesis of hierarchically porous, nanosheet covered submicrometer tube forests on Ni foam. Chemical deposition and thermal treatment result in homogeneous forests of 750 nm diameter FeCo2O4 tubes, which after hydrothermal reaction in KMnO4 are wrapped in MnO2-nanosheet-built porous covers. The covers' thickness can be adjusted from 200 to 800 nm by KMnO4 concentration. An optimal thickness (380 nm) with a MnO2 content of 42 wt % doubles the specific capacitance (3.30 F cm(-2) at 1.0 mA cm(-2)) of the bare FeCo2O4-tube forests. A symmetric solid-state supercapacitor made from these binder-free electrodes achieves 2.52 F cm(-2) at 2 mA cm(-2), much higher than reported for capacitors based on similar core-shell nanowire arrays. The large capacitance and high cell voltage of 1.7 V allow high energy and power densities (93.6 Wh kg(-1), 10.1 kW kg(-1)). The device also exhibits superior rate capability (71% capacitance at 20 mA cm(-2)) and remarkable cycling stability with 94% capacitance retention being stable after 1500 cycles.

The effects of additives on the microstructure and sinterability of molybdenum oxide - study of related solid solutions

International Nuclear Information System (INIS)

Kassem, M.

2006-01-01

This study focuses on the phase transformation induced during mixing a fixed quantity of MoO 3 with various concentration of V 2 O 5 , Bn 2 O 5 , Al 2 O 3 and pure aluminium. These concentrations are 2, 3, 4, 5, 10, 20, 40 and 50%. Employing several physical techniques such as x-ray powder diffraction, FTIR and DTA, different solid solution were identified. Also the compressibility and sintering of these solid solutions have been studied via the variation of the density of pellets prepared from these solid solutions (Author)

Computational Modeling of Mixed Solids for CO2 CaptureSorbents

Energy Technology Data Exchange (ETDEWEB)

Duan, Yuhua

2015-01-01

Since current technologies for capturing CO2 to fight global climate change are still too energy intensive, there is a critical need for development of new materials that can capture CO2 reversibly with acceptable energy costs. Accordingly, solid sorbents have been proposed to be used for CO2 capture applications through a reversible chemical transformation. By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO2 sorbent candidates from the vast array of possible solid materials has been proposed and validated. The calculated thermodynamic properties of different classes of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO2 adsorption/desorption cycles. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO2 capture reactions by the solids of interest, we were able to screen only those solid materials for which lower capture energy costs are expected at the desired pressure and temperature conditions. Only those selected CO2 sorbent candidates were further considered for experimental validations. The ab initio thermodynamic technique has the advantage of identifying thermodynamic properties of CO2 capture reactions without any experimental input beyond crystallographic structural information of the solid phases involved. Such methodology not only can be used to search for good candidates from existing database of solid materials, but also can provide some guidelines for synthesis new materials. In this presentation, we apply our screening methodology to mixing solid systems to adjust the turnover temperature to help on developing CO2 capture Technologies.

Density-dependent expressions for photoionization cross-sections

International Nuclear Information System (INIS)

Sun Weiguo; Ma Xiaoguang; Cheng Yansong

2004-01-01

Alternative expressions for photoionization cross-sections and dielectric influence functions are suggested to study the photoionization cross-sections of atoms in solid system. The basic picture is that the photoionization cross-section of atoms in a real system can be described as the coupling between quantum quantity (QQ) and classical quantity (CQ) parts. The QQ part represents the photoionization cross-sections of an isolated particle, while the CQ part may represent most of the important influence of the macroscopic effects (e.g., the interactions of all surrounding polarized particles, and the dielectric property, etc.) on the photoionization cross-sections. The applications to the barium system show that the number-density-dependent new photoionization formula not only obtains the same cross-sections as those from the first order approximation for ideal gas, but also can generate the cross-sections for solid barium by transforming those of ideal gas of the same species using the dielectric influence function

Density-dependent expressions for photoionization cross-sections

Energy Technology Data Exchange (ETDEWEB)

Sun Weiguo; Ma Xiaoguang; Cheng Yansong

2004-06-07

Alternative expressions for photoionization cross-sections and dielectric influence functions are suggested to study the photoionization cross-sections of atoms in solid system. The basic picture is that the photoionization cross-section of atoms in a real system can be described as the coupling between quantum quantity (QQ) and classical quantity (CQ) parts. The QQ part represents the photoionization cross-sections of an isolated particle, while the CQ part may represent most of the important influence of the macroscopic effects (e.g., the interactions of all surrounding polarized particles, and the dielectric property, etc.) on the photoionization cross-sections. The applications to the barium system show that the number-density-dependent new photoionization formula not only obtains the same cross-sections as those from the first order approximation for ideal gas, but also can generate the cross-sections for solid barium by transforming those of ideal gas of the same species using the dielectric influence function.

In depth fusion flame spreading with a deuterium—tritium plane fuel density profile for plasma block ignition

International Nuclear Information System (INIS)

Malekynia, B.; Razavipour, S. S.

2012-01-01

Solid-state fuel ignition was given by Chu and Bobin according to the hydrodynamic theory at x = 0 qualitatively. A high threshold energy flux density, i.e., E* = 4.3 × 10 12 J/m 2 , has been reached. Recently, fast ignition by employing clean petawatt—picosecond laser pulses was performed. The anomalous phenomena were observed to be based on suppression of prepulses. The accelerated plasma block was used to ignite deuterium—tritium fuel at solid-state density. The detailed analysis of the thermonuclear wave propagation was investigated. Also the fusion conditions at x ≠ 0 layers were clarified by exactly solving hydrodynamic equations for plasma block ignition. In this paper, the applied physical mechanisms are determined for nonlinear force laser driven plasma blocks, thermonuclear reaction, heat transfer, electron—ion equilibration, stopping power of alpha particles, bremsstrahlung, expansion, density dependence, and fluid dynamics. New ignition conditions may be obtained by using temperature equations, including the density profile that is obtained by the continuity equation and expansion velocity. The density is only a function of x and independent of time. The ignition energy flux density, E* t , for the x ≠ 0 layers is 1.95 × 10 12 J/m 2 . Thus threshold ignition energy in comparison with that at x = 0 layers would be reduced to less than 50 percent. (physics of gases, plasmas, and electric discharges)

Development of Sulfide Solid Electrolytes and Interface Formation Processes for Bulk-Type All-Solid-State Li and Na Batteries

Energy Technology Data Exchange (ETDEWEB)

Hayashi, Akitoshi, E-mail: hayashi@chem.osakafu-u.ac.jp [Department of Applied Chemistry, Graduate School of Engineering, Osaka Prefecture University, Sakai, Osaka (Japan); Sakuda, Atsushi [Department of Applied Chemistry, Graduate School of Engineering, Osaka Prefecture University, Sakai, Osaka (Japan); Department of Energy and Environment, Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka (Japan); Tatsumisago, Masahiro [Department of Applied Chemistry, Graduate School of Engineering, Osaka Prefecture University, Sakai, Osaka (Japan)

2016-07-15

All-solid-state batteries with inorganic solid electrolytes (SEs) are recognized as an ultimate goal of rechargeable batteries because of their high safety, versatile geometry, and good cycle life. Compared with thin-film batteries, increasing the reversible capacity of bulk-type all-solid-state batteries using electrode active material particles is difficult because contact areas at solid–solid interfaces between the electrode and electrolyte particles are limited. Sulfide SEs have several advantages of high conductivity, wide electrochemical window, and appropriate mechanical properties, such as formability, processability, and elastic modulus. Sulfide electrolyte with Li{sub 7}P{sub 3}S{sub 11} crystal has a high Li{sup +} ion conductivity of 1.7 × 10{sup −2} S cm{sup −1} at 25°C. It is far beyond the Li{sup +} ion conductivity of conventional organic liquid electrolytes. The Na{sup +} ion conductivity of 7.4 × 10{sup −4} S cm{sup −1} is achieved for Na{sub 3.06}P{sub 0.94}Si{sub 0.06}S{sub 4} with cubic structure. Moreover, formation of favorable solid–solid interfaces between electrode and electrolyte is important for realizing solid-state batteries. Sulfide electrolytes have better formability than oxide electrolytes. Consequently, a dense electrolyte separator and closely attached interfaces with active material particles are achieved via “room-temperature sintering” of sulfides merely by cold pressing without heat treatment. Elastic moduli for sulfide electrolytes are smaller than that of oxide electrolytes, and Na{sub 2}S–P{sub 2}S{sub 5} glass electrolytes have smaller Young’s modulus than Li{sub 2}S–P{sub 2}S{sub 5} electrolytes. Cross-sectional SEM observations for a positive electrode layer reveal that sulfide electrolyte coating on active material particles increases interface areas even with a minimum volume of electrolyte, indicating that the energy density of bulk-type solid-state batteries is enhanced. Both surface coating

Nitrogen dissociation during RF sputtering of Lipon electrolyte for all-solid-states batteries

DEFF Research Database (Denmark)

Stamate, Eugen; Christiansen, Ane Sælland; Holtappels, Peter

2013-01-01

Small size and high power density secondary batteries are desired for a large number of applications based on miniature wireless devices and sensors that need to be compatible with the microelectronic fabrication technology. This fact resulted in the development of solid electrolytes, like lithium...

Nuclear solid-state research at the FR2

International Nuclear Information System (INIS)

Heger, G.; Weitzel, H.

1979-12-01

This volume reports on the scientific investigations carried out by external users of the FR 2 research reactor between mid-1978 and mid-1979. Subjects of investigation were the structure of crystalline materials, problems of hydrogen bonds, electron density distributions and structural phase transitions. Plastic phases and supenion conductors, in particular, were studied at high temperatures. Apart from investigations of magnetic structures of solid, particular emphasis is laid on the critical phenomena during magnetic phase transitions. (GSCH) [de

The solid coolant and prospects of its use in innovative reactors

International Nuclear Information System (INIS)

Dmitriev, A.M.; Deniskin, V.P.

2010-01-01

The progress of nuclear power demands consideration and development of innovative projects of the reactors having the increased level of safety due to their immanent properties allowing to provide high parameters. One of interesting and perspective offers is the use of a solid substance as a coolant. Use of the solid coolant of a nuclear reactor core has significant advantages among which an opportunity of movement of the coolant in the core under action of gravities and absence of necessity to have superfluous pressure in the jacket, that in turn means small metal consumption of construction, decrease in risk of emergency and its consequences. Cooling of the core with the help of solid substance is possible at performance of the certain conditions connected to features of the solid coolant. The major requirements are: the uniform continuous movement and minimal fluctuation of its density on every site of the core; high mechanical durability and wear resistance of particles; as well as good parameters of heat exchange, i.e. high heat conductivity and thermal capacity of the coolant material at the core operating conditions

Finding the Density of a Liquid Using a Metre Rule

Science.gov (United States)

Chattopadhyay, K. N.

2008-01-01

A simple method, which is based on the principle of moment of forces only, is described for the determination of the density of liquids without measuring the mass and volume. At first, an empty test tube and a solid substance, which are hung on each side of a metre rule, are balanced and the moment arm of the test tube is measured. Keeping the…

Status of radiation shield design for liquid metal fast breeder reactor spent fuel shipping cask application

International Nuclear Information System (INIS)

Dupree, S.A.; Rack, H.J.

1976-09-01

Neutron and gamma-ray transport calculations in one-dimensional cylindrical geometry have been performed on a trial reference LMFBR spent-fuel shipping cask that could transport one CRBR subassembly. In the study it was assumed that a layer of depleted U and a layer of neutron shielding materials were sandwiched between 5.08-cm-thick (2-in.) layers of stainless steel. The thicknesses of the internal layers were adjusted until a balanced dose rate (50 percent neuton and 50 percent gamma-ray) of 5 mrem/hr was achieved at a point 1.83 m (6 ft) from the cask surface. Neutron-shield materials considered were LiH, Be, B 4 C, DiH 2 . 5 , and C (graphite). Of these materials, LiH provided the smallest, lightest, and least expensive cask; however, its use would be contigent on expansion of production facilities for LiH and development of a canning or cladding procedure. The B 4 C shielded cask would offer the best alternative if the designs were limited to those using currently available materials

Towards High Power Density Metal Supported Solid Oxide Fuel Cell for Mobile Applications

DEFF Research Database (Denmark)

Nielsen, Jimmi; Persson, Åsa Helen; Muhl, Thuy

2017-01-01

For use of metal supported SOFC in mobile applications it is important to reduce the thermal mass to enable fast start up, increase stack power density in terms of weight and volume and reduce costs. In the present study, we report on the effect of reducing the support layer thickness of 313 μm...

The 2-D Wigner solid transition in a magnetic field: A perspective

International Nuclear Information System (INIS)

Platzman, P.M.; Song He; Price, R.

1992-01-01

A 2-D electron system in the presence of a perpendicular magnetic field of arbitrary strength is expected to form a Wigner solid in certain regimes of density and filling factor. Some estimates of the phase diagram in these two parameters are presented and a few recent experimental results are reviewed

Resección hepática en el tratamiento de la litiasis intrahepática: Resultados inmediatos y a largo plazo en una serie occidental Liver resection in the treatment of intrahepatic lithiasis: Immediate and long-term results in a single-center series

Directory of Open Access Journals (Sweden)

C. Marín

2008-04-01

Full Text Available Objetivo: la litiasis intrahepática (LIH es una entidad poco frecuente en nuestro medio. Cuando se asocia a enfermedad de Caroli o a estenosis de los radicales biliares puede ser necesaria la resección hepática para su resolución definitiva. Presentamos los resultados a corto y largo plazo en una serie española de pacientes con resección hepática como tratamiento de la LIH. Pacientes: entre enero de 1996 y diciembre de 2007 realizamos una resección hepática en 8 pacientes por LIH. En 3 casos la LIH se asoció a enfermedad de Caroli y en los 5 casos restantes se asoció a estenosis de radicales segmentarios. La LIH se manifestó como colangitis aguda en 5 casos, como cólico hepático en dos casos y como pancreatitis recidivante en un caso. La técnica quirúrgica fue una hepatectomía derecha, 2 hepatectomías izquierdas y 5 resecciones segmentarias. Resultados: no existió mortalidad intra- ni postoperatoria. La morbilidad fue del 25%. En el seguimiento falleció un paciente (12% con enfermedad de Caroli malignizada a colangiocarcinoma. En los 7 pacientes restantes no ha habido recurrencia de la LIH tras un seguimiento medio de 62 ± 2 meses (rango 31-106. Conclusiones: en nuestra experiencia, la resección hepática es el tratamiento indicado en aquellos pacientes con LIH asociada a estenosis y dilatación de la vía biliar, lobar o segmentaria, consiguiendo una resolución completa de la enfermedad con baja morbimortalidad.Objective: intrahepatic lithiasis (IHL is an uncommon entity in our environment. When associated with Caroli's disease or stenosis of the biliary radicals it may be necessary to perform liver resection to provide definitive resolution. We present immediate and long term results in a Spanish series of patients with hepatic resection to treat hepatolithiasis. Patients: between January 1996 and December 2007 we performed a liver resection (LR in 8 patients for IHL. The IHL was associated with Caroli's disease in 3