p-Adic solid-on-solid model on a Cayley tree

NASA Astrophysics Data System (ADS)

Khakimov, O. N.

2017-12-01

We consider a p-adic solid-on-solid ( SOS) model with a nearest-neighbor coupling, m+1 spins, and a coupling constant J ∈ Q p on a Cayley tree. We find conditions under which a phase transition does not occur in the model. We show that if p | m + 1 for some J, then a phase transition occurs. Moreover, we formulate a criterion for the boundedness of p-adic Gibbs measures for the ( m+1)- state SOS model.

Assessment of all-solid-state lithium-ion batteries

NASA Astrophysics Data System (ADS)

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.

Semiempirical equations for modeling solid-state kinetics based on a Maxwell-Boltzmann distribution of activation energies: applications to a polymorphic transformation under crystallization slurry conditions and to the thermal decomposition of AgMnO4 crystals.

PubMed

Skrdla, Peter J; Robertson, Rebecca T

2005-06-02

Many solid-state reactions and phase transformations performed under isothermal conditions give rise to asymmetric, sigmoidally shaped conversion-time (x-t) profiles. The mathematical treatment of such curves, as well as their physical interpretation, is often challenging. In this work, the functional form of a Maxwell-Boltzmann (M-B) distribution is used to describe the distribution of activation energies for the reagent solids, which, when coupled with an integrated first-order rate expression, yields a novel semiempirical equation that may offer better success in the modeling of solid-state kinetics. In this approach, the Arrhenius equation is used to relate the distribution of activation energies to a corresponding distribution of rate constants for the individual molecules in the reagent solids. This distribution of molecular rate constants is then correlated to the (observable) reaction time in the derivation of the model equation. In addition to providing a versatile treatment for asymmetric, sigmoidal reaction curves, another key advantage of our equation over other models is that the start time of conversion is uniquely defined at t = 0. We demonstrate the ability of our simple, two-parameter equation to successfully model the experimental x-t data for the polymorphic transformation of a pharmaceutical compound under crystallization slurry (i.e., heterogeneous) conditions. Additionally, we use a modification of this equation to model the kinetics of a historically significant, homogeneous solid-state reaction: the thermal decomposition of AgMnO4 crystals. The potential broad applicability of our statistical (i.e., dispersive) kinetic approach makes it a potentially attractive alternative to existing models/approaches.

WastePlan model implementation for New York State. Final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Visalli, J.R.; Blackman, D.A.

1995-07-01

WastePlan is a computer software tool that models solid waste quantities, costs, and other parameters on a regional basis. The software was developed by the Tellus Institute, a nonprofit research and consulting firm. The project`s objective was to provide local solid waste management planners in New York State responsible to develop and implement comprehensive solid waste management plans authorized by the Solid Waste Management Act of 1988, with a WastePlan model specifically tailored to fit the demographic and other characteristics of New York State and to provide training and technical support to the users. Two-day workshops were held in 1992more » to introduce planners to the existing versions; subsequently, extensive changes were made to the model and a second set of two-day workshops were held in 1993 to introduce planners to the enhanced version of WastePlan. Following user evaluations, WastePlan was further modified to allow users to model systems using a simplified version, and to incorporate report forms required by New York State. A post-project survey of trainees revealed limited regular use of software. Possible reasons include lack of synchronicity with NYSDEC planning process; lack of computer literacy and aptitude among trainees; hardware limitations; software user-friendliness; and the work environment of the trainees. A number of recommendations are made to encourage use of WastePlan by local solid waste management planners.« less

Fundamental characteristics of degradation-recoverable solid-state DFB polymer laser.

PubMed

Yoshioka, Hiroaki; Yang, Yu; Watanabe, Hirofumi; Oki, Yuji

2012-02-13

A novel solid-state dye laser with degradation recovery was proposed and demonstrated. Polydimethylsiloxane was used as a nanoporous solid matrix to enable the internal circulation of dye molecules in the solid state. An internal circulation model for the dye molecules was also proposed and verified numerically by assuming molecular mobility and using a proposed diffusion equation. The durability of the laser was increased 20.5-fold compared with that of a conventional polymethylmethacrylate laser. This novel laser solves the low-durability problem of dye-doped polymer lasers.

State Machine Modeling of the Space Launch System Solid Rocket Boosters

NASA Technical Reports Server (NTRS)

Harris, Joshua A.; Patterson-Hine, Ann

2013-01-01

The Space Launch System is a Shuttle-derived heavy-lift vehicle currently in development to serve as NASA's premiere launch vehicle for space exploration. The Space Launch System is a multistage rocket with two Solid Rocket Boosters and multiple payloads, including the Multi-Purpose Crew Vehicle. Planned Space Launch System destinations include near-Earth asteroids, the Moon, Mars, and Lagrange points. The Space Launch System is a complex system with many subsystems, requiring considerable systems engineering and integration. To this end, state machine analysis offers a method to support engineering and operational e orts, identify and avert undesirable or potentially hazardous system states, and evaluate system requirements. Finite State Machines model a system as a finite number of states, with transitions between states controlled by state-based and event-based logic. State machines are a useful tool for understanding complex system behaviors and evaluating "what-if" scenarios. This work contributes to a state machine model of the Space Launch System developed at NASA Ames Research Center. The Space Launch System Solid Rocket Booster avionics and ignition subsystems are modeled using MATLAB/Stateflow software. This model is integrated into a larger model of Space Launch System avionics used for verification and validation of Space Launch System operating procedures and design requirements. This includes testing both nominal and o -nominal system states and command sequences.

Stability of micro-Cassie states on rough substrates

NASA Astrophysics Data System (ADS)

Guo, Zhenjiang; Liu, Yawei; Lohse, Detlef; Zhang, Xuehua; Zhang, Xianren

2015-06-01

We numerically study different forms of nanoscale gaseous domains on a model for rough surfaces. Our calculations based on the constrained lattice density functional theory show that the inter-connectivity of pores surrounded by neighboring nanoposts, which model the surface roughness, leads to the formation of stable microscopic Cassie states. We investigate the dependence of the stability of the micro-Cassie states on substrate roughness, fluid-solid interaction, and chemical potential and then address the differences between the origin of the micro-Cassie states and that of surface nanobubbles within similar models. Finally, we show that the micro-Cassie states share some features with experimentally observed micropancakes at solid-water interfaces.

Model for Steady-State Combustion of Unimodal Composite Solid Propellants.

DTIC Science & Technology

1978-01-01

Research and Technology Div.do= * 5390 Cherokee Avenue Alexandria, Virginia 22314 Cw* Contract F49620-78-C-0016 Air Force Office of Scientific Research ...owmaretgli w SW MODEL FOR STEADY-STATE COMBUSTION OF UNIMODAL COMPOSITE SOLID PROPELLANTS* Dr. Merrill K. Kingk* Atlantic Research Corporation...this country today) for pre- model, all flames are considered to occur in flame sheets at discrete distances from the * Research sponsored by the Air

Gibbs Energy Modeling of Digenite and Adjacent Solid-State Phases

NASA Astrophysics Data System (ADS)

Waldner, Peter

2017-08-01

All sulfur potential and phase diagram data available in the literature for solid-state equilibria related to digenite have been assessed. Thorough thermodynamic analysis at 1 bar total pressure has been performed. A three-sublattice approach has been developed to model the Gibbs energy of digenite as a function of composition and temperature using the compound energy formalism. The Gibbs energies of the adjacent solid-state phases covelitte and high-temperature chalcocite are also modeled treating both sulfides as stoichiometric compounds. The novel model for digenite offers new interpretation of experimental data, may contribute from a thermodynamic point of view to the elucidation of the role of copper species within the crystal structure and allows extrapolation to composition regimes richer in copper than stoichiometric digenite Cu2S. Preliminary predictions into the ternary Cu-Fe-S system at 1273 K (1000 °C) using the Gibbs energy model of digenite for calculating its iron solubility are promising.

High Energy 2-micron Laser Developments

NASA Technical Reports Server (NTRS)

Yu, Jirong; Trieu, Bo C.; Petros, Mulugeta; Bai, Yingxin; Petzar, Paul J.; Koch, Grady J.; Singh, Upendra N.; Kavaya, Michael J.

2007-01-01

This viewgraph presentation shows the development of 2-micron solid state lasers. The topics covered include: 1) Overview 2-micron solid state lasers; 2) Modeling and population inversion measurement; 3) Side pump oscillator; and 4) One Joule 2-m Laser.

Cryogenic terahertz spectrum of (+)-methamphetamine hydrochloride and assignment using solid-state density functional theory.

PubMed

Hakey, Patrick M; Allis, Damian G; Ouellette, Wayne; Korter, Timothy M

2009-04-30

The cryogenic terahertz spectrum of (+)-methamphetamine hydrochloride from 10.0 to 100.0 cm(-1) is presented, as is the complete structural analysis and vibrational assignment of the compound using solid-state density functional theory. This cryogenic investigation reveals multiple spectral features that were not previously reported in room-temperature terahertz studies of the title compound. Modeling of the compound employed eight density functionals utilizing both solid-state and isolated-molecule methods. The results clearly indicate the necessity of solid-state simulations for the accurate assignment of solid-state THz spectra. Assignment of the observed spectral features to specific atomic motions is based on the BP density functional, which provided the best-fit solid-state simulation of the experimental spectrum. The seven experimental spectral features are the result of thirteen infrared-active vibrational modes predicted at a BP/DNP level of theory with more than 90% of the total spectral intensity associated with external crystal vibrations.

Mathematical Modeling and Optimization Studies on Development of Fuel Cells for Multifarious Applications

DTIC Science & Technology

2010-05-12

multicomponent steady-state model for liquid -feed solid polymer electrolyte DBFCs. These fuel cells use sodium borohydride (NaBH4) in alkaline media...layers, diffusion layers and the polymer electrolyte membrane for a liquid feed DBFC. Diffusion of reactants within and between the pores is accounted...projected for futuristic portable applications. In this project we developed a three- dimensional, multicomponent steady-state model for liquid -feed solid

Solid state SPS microwave generation and transmission study. Volume 2, phase 2: Appendices

NASA Technical Reports Server (NTRS)

Maynard, O. E.

1980-01-01

The solid state sandwich concept for SPS was further defined. The design effort concentrated on the spacetenna, but did include some system analysis for parametric comparison reasons. Basic solid state microwave devices were defined and modeled. An initial conceptual subsystems and system design was performed as well as sidelobe control and system selection. The selected system concept and parametric solid state microwave power transmission system data were assessed relevant to the SPS concept. Although device efficiency was not a goal, the sensitivities to design of this efficiency were parametrically treated. Sidelobe control consisted of various single step tapers, multistep tapers and Gaussian tapers. A hybrid concept using tubes and solid state was evaluated. Thermal analyses are included with emphasis on sensitivities to waste heat radiator form factor, emissivity, absorptivity, amplifier efficiency, material and junction temperature.

Cell-model prediction of the melting of a Lennard-Jones solid

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holian, B.L.

The classical free energy of the Lennard-Jones 6-12 solid is computed from a single-particle anharmonic cell model with a correction to the entropy given by the classical correlational entropy of quasiharmonic lattice dynamics. The free energy of the fluid is obtained from the Hansen-Ree analytic fit to Monte Carlo equation-of-state calculations. The resulting predictions of the solid-fluid coexistence curves by this corrected cell model of the solid are in excellent agreement with the computer experiments.

A Model of Solid State Gas Sensors

NASA Astrophysics Data System (ADS)

Woestman, J. T.; Brailsford, A. D.; Shane, M.; Logothetis, E. M.

1997-03-01

Solid state gas sensors are widely used to measure the concentrations of gases such as CO, CH_4, C_3H_6, H_2, C_3H8 and O2 The applications of these sensors range from air-to-fuel ratio control in combustion processes including those in automotive engines and industrial furnaces to leakage detection of inflammable and toxic gases in domestic and industrial environments. As the need increases to accurately measure smaller and smaller concentrations, problems such as poor selectivity, stability and response time limit the use of these sensors. In an effort to overcome some of these limitations, a theoretical model of the transient behavior of solid state gas sensors has been developed. In this presentation, a model for the transient response of an electrochemical gas sensor to gas mixtures containing O2 and one reducing species, such as CO, is discussed. This model accounts for the transport of the reactive species to the sampling electrode, the catalyzed oxidation/reduction reaction of these species and the generation of the resulting electrical signal. The model will be shown to reproduce the results of published steady state models and to agree with experimental steady state and transient data.

Modelling interstellar physics and chemistry: implications for surface and solid-state processes.

PubMed

Williams, David; Viti, Serena

2013-07-13

We discuss several types of regions in the interstellar medium of the Milky Way and other galaxies in which the chemistry appears to be influenced or dominated by surface and solid-state processes occurring on or in interstellar dust grains. For some of these processes, for example, the formation of H₂ molecules, detailed experimental and theoretical approaches have provided excellent fundamental data for incorporation into astrochemical models. In other cases, there is an astrochemical requirement for much more laboratory and computational study, and we highlight these needs in our description. Nevertheless, in spite of the limitations of the data, it is possible to infer from astrochemical modelling that surface and solid-state processes play a crucial role in astronomical chemistry from early epochs of the Universe up to the present day.

Model for growth of fractal solid state surface and possibility of its verification by means of atomic force microscopy

NASA Astrophysics Data System (ADS)

Kulikov, D. A.; Potapov, A. A.; Rassadin, A. E.; Stepanov, A. V.

2017-10-01

In the paper, methods of verification of models for growth of solid state surface by means of atomic force microscopy are suggested. Simulation of growth of fractals with cylindrical generatrix on the solid state surface is presented. Our mathematical model of this process is based on generalization of the Kardar-Parisi-Zhang equation. Corner stones of this generalization are both conjecture of anisotropy of growth of the surface and approximation of small angles. The method of characteristics has been applied to solve the Kardar-Parisi-Zhang equation. Its solution should be considered up to the gradient catastrophe. The difficulty of nondifferentiability of fractal initial generatrix has been overcome by transition from a mathematical fractal to a physical one.

Analytical thermal model for end-pumped solid-state lasers

NASA Astrophysics Data System (ADS)

Cini, L.; Mackenzie, J. I.

2017-12-01

Fundamentally power-limited by thermal effects, the design challenge for end-pumped "bulk" solid-state lasers depends upon knowledge of the temperature gradients within the gain medium. We have developed analytical expressions that can be used to model the temperature distribution and thermal-lens power in end-pumped solid-state lasers. Enabled by the inclusion of a temperature-dependent thermal conductivity, applicable from cryogenic to elevated temperatures, typical pumping distributions are explored and the results compared with accepted models. Key insights are gained through these analytical expressions, such as the dependence of the peak temperature rise in function of the boundary thermal conductance to the heat sink. Our generalized expressions provide simple and time-efficient tools for parametric optimization of the heat distribution in the gain medium based upon the material and pumping constraints.

GFSSP Training Course Lectures

NASA Technical Reports Server (NTRS)

Majumdar, Alok K.

2008-01-01

GFSSP has been extended to model conjugate heat transfer Fluid Solid Network Elements include: a) Fluid nodes and Flow Branches; b) Solid Nodes and Ambient Nodes; c) Conductors connecting Fluid-Solid, Solid-Solid and Solid-Ambient Nodes. Heat Conduction Equations are solved simultaneously with Fluid Conservation Equations for Mass, Momentum, Energy and Equation of State. The extended code was verified by comparing with analytical solution for simple conduction-convection problem The code was applied to model: a) Pressurization of Cryogenic Tank; b) Freezing and Thawing of Metal; c) Chilldown of Cryogenic Transfer Line; d) Boil-off from Cryogenic Tank.

Effects of Drying Process on an IgG1 Monoclonal Antibody Using Solid-State Hydrogen Deuterium Exchange with Mass Spectrometric Analysis (ssHDX-MS).

PubMed

Moussa, Ehab M; Wilson, Nathan E; Zhou, Qi Tony; Singh, Satish K; Nema, Sandeep; Topp, Elizabeth M

2018-01-03

Lyophilization and spray drying are widely used to manufacture solid forms of therapeutic proteins. Lyophilization is used to stabilize proteins vulnerable to degradation in solution, whereas spray drying is mainly used to prepare inhalation powders or as an alternative to freezing for storing bulk drug substance. Both processes impose stresses that may adversely affect protein structure, stability and bioactivity. Here, we compared lyophilization with and without controlled ice nucleation, and spray drying for their effects on the solid-state conformation and matrix interactions of a model IgG1 monoclonal antibody (mAb). Solid-state conformation and matrix interactions of the mAb were probed using solid-state hydrogen-deuterium exchange with mass spectrometric analysis (ssHDX-MS), and solid-state Fourier transform infrared (ssFTIR) and solid-state fluorescence spectroscopies. mAb conformation and/or matrix interactions were most perturbed in mannitol-containing samples and the distribution of states was more heterogeneous in sucrose and trehalose samples that were spray dried. The findings demonstrate the sensitivity of ssHDX-MS to changes weakly indicated by spectroscopic methods, and support the broader use of ssHDX-MS to probe formulation and process effects on proteins in solid samples.

Dynamic analysis of a circulating fluidized bed riser

DOE Office of Scientific and Technical Information (OSTI.GOV)

Panday, Rupen; Shadle, Lawrence J.; Guenther, Chris

2012-01-01

A linear state model is proposed to analyze dynamic behavior of a circulating fluidized bed riser. Different operating regimes were attained with high density polyethylene beads at low and high system inventories. The riser was operated between the classical choking velocity and the upper transport velocity demarcating fast fluidized and transport regimes. At a given riser superficial gas velocity, the aerations fed at the standpipe were modulated resulting in a sinusoidal solids circulation rate that goes into the riser via L-valve. The state model was derived based on the mass balance equation in the riser. It treats the average solidsmore » fraction across the entire riser as a state variable. The total riser pressure drop was modeled using Newton’s second law of motion. The momentum balance equation involves contribution from the weight of solids and the wall friction caused by the solids to the riser pressure drop. The weight of solids utilizes the state variable and hence, the riser inventory could be easily calculated. The modeling problem boils down to estimating two parameters including solids friction coefficient and time constant of the riser. It has been shown that the wall friction force acts in the upward direction in fast fluidized regime which indicates that the solids were moving downwards on the average with respect to the riser wall. In transport regimes, the friction acts in the opposite direction. This behavior was quantified based on a sign of Fanning friction factor in the momentum balance equation. The time constant of the riser appears to be much higher in fast fluidized regime than in transport conditions.« less

Identification of the states of the processes that occur on solid cathodes in the potentiostatic electrolysis mode using semantic diagram models

NASA Astrophysics Data System (ADS)

Smirnov, G. B.; Markina, S. E.; Tomashevich, V. G.

2011-02-01

A procedure is proposed to construct semantic diagram models for the electrolysis on a solid cathode in a salt halide melt under potentiostatic conditions. These models are intended to identify the static states of the system that correspond to a certain combination of the processes occurring on an electrode and in the system volume. Examples for discharging of univalent and polyvalent metals are given.

Mesoscale modeling of strain induced solid state amorphization in crystalline materials

NASA Astrophysics Data System (ADS)

Lei, Lei

Solid state amorphization, and in particular crystalline to amorphous transformation, can be observed in metallic alloys, semiconductors, intermetallics, minerals, and also molecular crystals when they undergo irradiation, hydrogen gas dissolution, thermal interdiffusion, mechanical alloying, or mechanical milling. Although the amorphization mechanisms may be different, the transformation occurs due to the high level of disorder introduced into the material. Milling induced solid state amorphization is proposed to be the result of accumulation of crystal defects, specifically dislocations, as the material is subjected to large deformations during the high energy process. Thus, understanding the deformation mechanisms of crystalline materials will be the first step in studying solid state amorphization in crystalline materials, which not only has scientific contributions, but also technical consequences. A phase field dislocation dynamics (PFDD) approach is employed in this work to simulate plastic deformation of molecular crystals. This PFDD model has the advantage of tracking all of the dislocations in a material simultaneously. The model takes into account the elastic interaction between dislocations, the lattice resistance to dislocation motion, and the elastic interaction of dislocations with an external stress field. The PFDD model is employed to describe the deformation of molecular crystals with pharmaceutical applications, namely, single crystal sucrose, acetaminophen, gamma-indomethacin, and aspirin. Stress-strain curves are produced that result in expected anisotropic material response due to the activation of different slip systems and yield stresses that agree well with those from experiments. The PFDD model is coupled to a phase transformation model to study the relation between plastic deformation and the solid state amorphization of crystals that undergo milling. This model predicts the amorphous volume fraction in excellent agreement with experimental observation. Finally, we incorporate the effect of stress free surfaces to model the behavior of dislocations close to these surfaces and in the presence of voids.

Solid state SPS microwave generation and transmission study. Volume 1: Phase 2

NASA Technical Reports Server (NTRS)

Maynard, O. E.

1980-01-01

The solid state sandwich concept for Solar Power Station (SPS) was investigated. The design effort concentrated on the spacetenna, but did include some system analysis for parametric comparison reasons. The study specifically included definition and math modeling of basic solid state microwave devices, an initial conceptual subsystems and system design, sidelobe control and system selection, an assessment of selected system concept and parametric solid state microwave power transmission system data relevant to the SPS concept. Although device efficiency was not a goal, the sensitivities to design of this efficiency were parametrically treated. Sidelobe control consisted of various single step tapers, multistep tapers, and Gaussian tapers. A preliminary assessment of a hybrid concept using tubes and solid state is also included. There is a considerable amount of thermal analysis provided with emphasis on sensitivities to waste heat radiator form factor, emissivity, absorptivity, amplifier efficiency, material and junction temperature.

Tunable solid-state laser technology for applications to scientific and technological experiments from space

NASA Technical Reports Server (NTRS)

Allario, F.; Taylor, L. V.

1986-01-01

Current plans for the Earth Observing System (EOS) include development of a lidar facility to conduct scientific experiments from a polar orbiting platforms. A recommended set of experiments were scoped, which includes techniques of atmospheric backscatter (Lidar), Differential Absorption Lidar (DIAL), altimetry, and retroranging. Preliminary assessments of the resources (power, weight, volume) required by the Eos Lidar Facility were conducted. A research program in tunable solid state laser technology was developed, which includes laser materials development, modeling and experiments on the physics of solid state laser materials, and development of solid state laser transmitters with a strong focus on Eos scientific investigations. Some of the system studies that were conducted which highlight the payoff of solid state laser technology for the Eos scientific investigations will be discussed. Additionally, a summary of some promising research results which have recently emerged from the research program will be presented.

Solid-state diffusion in amorphous zirconolite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, C.; Dove, M. T.; Trachenko, K.

2014-11-14

We discuss how structural disorder and amorphization affect solid-state diffusion, and consider zirconolite as a currently important case study. By performing extensive molecular dynamics simulations, we disentangle the effects of amorphization and density, and show that a profound increase of solid-state diffusion takes place as a result of amorphization. Importantly, this can take place at the same density as in the crystal, representing an interesting general insight regarding solid-state diffusion. We find that decreasing the density in the amorphous system increases pre-factors of diffusion constants, but does not change the activation energy in the density range considered. We also findmore » that atomic species in zirconolite are affected differently by amorphization and density change. Our microscopic insights are relevant for understanding how solid-state diffusion changes due to disorder and for building predictive models of operation of materials to be used to encapsulate nuclear waste.« less

Endo-Fullerene and Doped Diamond Nanocrystallite Based Models of Qubits for Solid-State Quantum Computers

NASA Technical Reports Server (NTRS)

Park, Seongjun; Srivastava, Deepak; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

2001-01-01

Models of encapsulated 1/2 nuclear spin H-1 and P-31 atoms in fullerene and diamond nanocrystallite, respectively, are proposed and examined with ab-initio local density functional method for possible applications as single quantum bits (qubits) in solid-state quantum computers. A H-1 atom encapsulated in a fully deuterated fullerene, C(sub 20)D(sub 20), forms the first model system and ab-initio calculation shows that H-1 atom is stable in atomic state at the center of the fullerene with a barrier of about 1 eV to escape. A P-31 atom positioned at the center of a diamond nanocrystallite is the second model system, and 3 1P atom is found to be stable at the substitutional site relative to interstitial sites by 15 eV, Vacancy formation energy is 6 eV in diamond so that substitutional P-31 atom will be stable against diffusion during the formation mechanisms within the nanocrystallite. The coupling between the nuclear spin and weakly bound (valance) donor electron coupling in both systems is found to be suitable for single qubit applications, where as the spatial distributions of (valance) donor electron wave functions are found to be preferentially spread along certain lattice directions facilitating two or more qubit applications. The feasibility of the fabrication pathways for both model solid-state qubit systems within practical quantum computers is discussed with in the context of our proposed solid-state qubits.

Predicting the viscosity of solids using steady-state creep behavior of the fibrous composites semi-theoretically

NASA Astrophysics Data System (ADS)

Monfared, Vahid

A semi-analytical formulation is presented for obtaining the viscosity of solids (such as metals) using the steady state creep model of the short-fiber composites. For achieving this aim, fluid mechanics theory is used for determining the viscosity. Sometimes, obtaining the viscosity is experimentally difficult and intricate. So, the present model may be beneficial to obtain the viscosity of metals.

The global phase diagram of the Gay-Berne model

NASA Astrophysics Data System (ADS)

de Miguel, Enrique; Vega, Carlos

2002-10-01

The phase diagram of the Gay-Berne model with anisotropy parameters κ=3, κ'=5 has been evaluated by means of computer simulations. For a number of temperatures, NPT simulations were performed for the solid phase leading to the determination of the free energy of the solid at a reference density. Using the equation of state and free energies of the isotropic and nematic phases available in the existing literature the fluid-solid equilibrium was calculated for the temperatures selected. Taking these fluid-solid equilibrium results as the starting points, the fluid-solid equilibrium curve was determined for a wide range of temperatures using Gibbs-Duhem integration. At high temperatures the sequence of phases encountered on compression is isotropic to nematic, and then nematic to solid. For reduced temperatures below T=0.85 the sequence is from the isotropic phase directly to the solid state. In view of this we locate the isotropic-nematic-solid triple point at TINS=0.85. The present results suggest that the high-density phase designated smectic B in previous simulations of the model is in fact a molecular solid and not a smectic liquid crystal. It seems that no thermodynamically stable smectic phase appears for the Gay-Berne model with the choice of parameters used in this work. We locate the vapor-isotropic liquid-solid triple point at a temperature TVIS=0.445. Considering that the critical temperatures is Tc=0.473, the Gay-Berne model used in this work presents vapor-liquid separation over a rather narrow range of temperatures. It is suggested that the strong lateral attractive interactions present in the Gay-Berne model stabilizes the layers found in the solid phase. The large stability of the solid phase, particularly at low temperatures, would explain the unexpectedly small liquid range observed in the vapor-liquid region.

State and national household concentrations of PM2.5 from solid cookfuel use: Results from measurements and modeling in India for estimation of the global burden of disease

PubMed Central

2013-01-01

Background Previous global burden of disease (GBD) estimates for household air pollution (HAP) from solid cookfuel use were based on categorical indicators of exposure. Recent progress in GBD methodologies that use integrated–exposure–response (IER) curves for combustion particles required the development of models to quantitatively estimate average HAP levels experienced by large populations. Such models can also serve to inform public health intervention efforts. Thus, we developed a model to estimate national household concentrations of PM2.5 from solid cookfuel use in India, together with estimates for 29 states. Methods We monitored 24-hr household concentrations of PM2.5, in 617 rural households from 4 states in India on a cross-sectional basis between November 2004 and March 2005. We then, developed log-linear regression models that predict household concentrations as a function of multiple, independent household level variables available in national household surveys and generated national / state estimates using The Indian National Family and Health Survey (NFHS 2005). Results The measured mean 24-hr concentration of PM2.5 in solid cookfuel using households ranged from 163 μg/m3 (95% CI: 143,183; median 106; IQR: 191) in the living area to 609 μg/m3 (95% CI: 547,671; median: 472; IQR: 734) in the kitchen area. Fuel type, kitchen type, ventilation, geographical location and cooking duration were found to be significant predictors of PM2.5 concentrations in the household model. k-fold cross validation showed a fair degree of correlation (r = 0.56) between modeled and measured values. Extrapolation of the household results by state to all solid cookfuel-using households in India, covered by NFHS 2005, resulted in a modeled estimate of 450 μg/m3 (95% CI: 318,640) and 113 μg/m3 (95% CI: 102,127) , for national average 24-hr PM2.5 concentrations in the kitchen and living areas respectively. Conclusions The model affords substantial improvement over commonly used exposure indicators such as “percent solid cookfuel use” in HAP disease burden assessments, by providing some of the first estimates of national average HAP levels experienced in India. Model estimates also add considerable strength of evidence for framing and implementation of intervention efforts at the state and national levels. PMID:24020494

Time-Dependent Solid State Polymorphism of a Series of Donor-Acceptor Dyads

PubMed Central

Peebles, Cameron; Alvey, Paul M.; Lynch, Vincent; Iverson, Brent L.

2014-01-01

In order to exploit the use of favorable electrostatic interactions between aromatic units in directing the assembly of donor-acceptor (D-A) dyads, the present work examines the ability of conjugated aromatic D-A dyads with symmetric side chains to exhibit solid-state polymorphism as a function of time during the solid formation process. Four such dyads were synthesized and their packing in the solid-state from either slower (10-20 days) or faster (1-2 days) evaporation from solvent was investigated using single crystal X-ray analysis and powder X-ray diffraction. Two of the dyads exhibited tail-to-tail (A-A) packing upon slower evaporation from solvent and head-to-tail (D-A) packing upon faster evaporation from solvent. A combination of single crystal analysis and XRD patterns were used to create models wherein a packing model for the other two dyads is proposed. Our findings suggest that while side chain interactions in asymmetric aromatic dyads can play an important role in enforcing segregated D-A dyad assembly, slowly evaporating symmetrically substituted aromatic dyads allows for favorable electrostatic interactions between the aromatic moieties to facilitate the organization of the dyads in the solid-state. PMID:24678269

3D-Printing Electrolytes for Solid-State Batteries.

PubMed

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.

Major Source of Error in QSPR Prediction of Intrinsic Thermodynamic Solubility of Drugs: Solid vs Nonsolid State Contributions?

PubMed

Abramov, Yuriy A

2015-06-01

The main purpose of this study is to define the major limiting factor in the accuracy of the quantitative structure-property relationship (QSPR) models of the thermodynamic intrinsic aqueous solubility of the drug-like compounds. For doing this, the thermodynamic intrinsic aqueous solubility property was suggested to be indirectly "measured" from the contributions of solid state, ΔGfus, and nonsolid state, ΔGmix, properties, which are estimated by the corresponding QSPR models. The QSPR models of ΔGfus and ΔGmix properties were built based on a set of drug-like compounds with available accurate measurements of fusion and thermodynamic solubility properties. For consistency ΔGfus and ΔGmix models were developed using similar algorithms and descriptor sets, and validated against the similar test compounds. Analysis of the relative performances of these two QSPR models clearly demonstrates that it is the solid state contribution which is the limiting factor in the accuracy and predictive power of the QSPR models of the thermodynamic intrinsic solubility. The performed analysis outlines a necessity of development of new descriptor sets for an accurate description of the long-range order (periodicity) phenomenon in the crystalline state. The proposed approach to the analysis of limitations and suggestions for improvement of QSPR-type models may be generalized to other applications in the pharmaceutical industry.

Simulation of energy buildups in solid-state regenerative amplifiers for 2-μm emitting lasers

NASA Astrophysics Data System (ADS)

Springer, Ramon; Alexeev, Ilya; Heberle, Johannes; Pflaum, Christoph

2018-02-01

A numerical model for solid-state regenerative amplifiers is presented, which is able to precisely simulate the quantitative energy buildup of stretched femtosecond pulses over passed roundtrips in the cavity. In detail, this model is experimentally validated with a Ti:Sapphire regenerative amplifier. Additionally, the simulation of a Ho:YAG based regenerative amplifier is conducted and compared to experimental data from literature. Furthermore, a bifurcation study of the investigated Ho:YAG system is performed, which leads to the identification of stable and instable operation regimes. The presented numerical model exhibits a well agreement to the experimental results from the Ti:Sapphire regenerative amplifier. Also, the gained pulse energy from the Ho:YAG system could be approximated closely, while the mismatch is explained with the monochromatic calculation of pulse amplification. Since the model is applicable to other solid-state gain media, it allows for the efficient design of future amplification systems based on regenerative amplification.

A stochastic model of solid state thin film deposition: Application to chalcopyrite growth

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lovelett, Robert J.; Pang, Xueqi; Roberts, Tyler M.

Developing high fidelity quantitative models of solid state reaction systems can be challenging, especially in deposition systems where, in addition to the multiple competing processes occurring simultaneously, the solid interacts with its atmosphere. In this work, we develop a model for the growth of a thin solid film where species from the atmosphere adsorb, diffuse, and react with the film. The model is mesoscale and describes an entire film with thickness on the order of microns. Because it is stochastic, the model allows us to examine inhomogeneities and agglomerations that would be impossible to characterize with deterministic methods. We demonstratemore » the modeling approach with the example of chalcopyrite Cu(InGa)(SeS){sub 2} thin film growth via precursor reaction, which is a common industrial method for fabricating thin film photovoltaic modules. The model is used to understand how and why through-film variation in the composition of Cu(InGa)(SeS){sub 2} thin films arises and persists. We believe that the model will be valuable as an effective quantitative description of many other materials systems used in semiconductors, energy storage, and other fast-growing industries.« less

A stochastic model of solid state thin film deposition: Application to chalcopyrite growth

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lovelett, Robert J.; Pang, Xueqi; Roberts, Tyler M.

Developing high fidelity quantitative models of solid state reaction systems can be challenging, especially in deposition systems where, in addition to the multiple competing processes occurring simultaneously, the solid interacts with its atmosphere. Here, we develop a model for the growth of a thin solid film where species from the atmosphere adsorb, diffuse, and react with the film. The model is mesoscale and describes an entire film with thickness on the order of microns. Because it is stochastic, the model allows us to examine inhomogeneities and agglomerations that would be impossible to characterize with deterministic methods. We also demonstrate themore » modeling approach with the example of chalcopyrite Cu(InGa)(SeS) 2 thin film growth via precursor reaction, which is a common industrial method for fabricating thin film photovoltaic modules. The model is used to understand how and why through-film variation in the composition of Cu(InGa)(SeS) 2 thin films arises and persists. Finally, we believe that the model will be valuable as an effective quantitative description of many other materials systems used in semiconductors, energy storage, and other fast-growing industries.« less

A stochastic model of solid state thin film deposition: Application to chalcopyrite growth

DOE PAGES

Lovelett, Robert J.; Pang, Xueqi; Roberts, Tyler M.; ...

2016-04-01

Developing high fidelity quantitative models of solid state reaction systems can be challenging, especially in deposition systems where, in addition to the multiple competing processes occurring simultaneously, the solid interacts with its atmosphere. Here, we develop a model for the growth of a thin solid film where species from the atmosphere adsorb, diffuse, and react with the film. The model is mesoscale and describes an entire film with thickness on the order of microns. Because it is stochastic, the model allows us to examine inhomogeneities and agglomerations that would be impossible to characterize with deterministic methods. We also demonstrate themore » modeling approach with the example of chalcopyrite Cu(InGa)(SeS) 2 thin film growth via precursor reaction, which is a common industrial method for fabricating thin film photovoltaic modules. The model is used to understand how and why through-film variation in the composition of Cu(InGa)(SeS) 2 thin films arises and persists. Finally, we believe that the model will be valuable as an effective quantitative description of many other materials systems used in semiconductors, energy storage, and other fast-growing industries.« less

Relationship between crystal structure and solid-state properties of pharmaceuticals

NASA Astrophysics Data System (ADS)

Sheth, Agam R.

This thesis strives to understand the structure-property relationships of some pharmaceutical crystals at the molecular level with emphasis on the effect of secondary processing on the solid phase. Using single crystal X-ray diffractometry (SCXRD), the structure of warfarin sodium 2-propanol adduct (W) was established to be a true solvate, contrary to previous reports. Using dynamic water vapor sorption, optical and environmental scanning electron microscopy, SCXRD, powder X-ray diffractometry (PXRD), volume computations and molecular modeling, the effect of relative humidity and temperature on the crystal structure of W was investigated. Ab initio calculations on piroxicam showed that the difference in energy between the two polymorphs, I and II, arises predominantly from the difference between their lattice energies. The detailed hydrogen bonding networks of the two polymorphs are described and compared using graph sets. Despite stabilization of the polymorphs by hydrogen bonds, pair-wise distribution function transforms show a loss of polymorphic memory upon cryogrinding the two polymorphs, leading to a difference in recrystallization behavior between amorphous piroxicam prepared from polymorphs I and II. Structural and solid-state changes of piroxicam polymorphs under mechanical stress were investigated using cryogenic grinding, PXRD, diffuse-reflectance solid-state ultraviolet-visible spectroscopy, 13C solid-state nuclear magnetic resonance spectroscopy, and diffuse-reflectance solid-state Fourier-transform infrared spectroscopy. Intermolecular proton transfer was found to accompany changes in phase and color observed upon cryogrinding the two polymorphs. Model-free and model-fitting studies of the dehydration kinetics of piroxicam monohydrate (PM) showed the dependence of activation energy ( Ea) on both isothermal and non-isothermal heating conditions, and on the fraction of conversion. In the constant-E a region, isothermal dehydration follows the two-dimensional phase boundary model, while non-isothermal dehydration follows a mechanism intermediate between two- and three-dimensional diffusion that cannot be described by any of the common models. Structural studies suggest that the complex hydrogen bond pattern in PM is responsible for the observed dehydration behavior. Ab initio calculations provide an explanation for the changes in the molecular and crystal structures accompanying the reversible change in hydration state between anhydrous piroxicam Form I and PM. The thesis further demonstrates the utility of model-free analysis in describing complex dehydration kinetics.

Energy Savings Forecast of Solid-State Lighting in General Illumination Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Penning, Julie; Stober, Kelsey; Taylor, Victor

2016-09-01

The DOE report, Energy Savings Forecast of Solid-State Lighting in General Illumination Applications, is a biannual report which models the adoption of LEDs in the U.S. general-lighting market, along with associated energy savings, based on the full potential DOE has determined to be technically feasible over time. This version of the report uses an updated 2016 U.S. lighting-market model that is more finely calibrated and granular than previous models, and extends the forecast period to 2035 from the 2030 limit that was used in previous editions.

Design modeling of the 100-J diode-pumped solid-state laser for Project Mercury

DOE Office of Scientific and Technical Information (OSTI.GOV)

Orth, C., LLNL

We present the energy, propagation, and thermal modeling for a diode-pumped solid-state laser called Mercury being designed and built at LLNL using Yb:S-FAP [i.e., Yb{sup 3+}-doped Sr{sub 5}(PO{sub 4}){sub 3}F crystals] for the gain medium. This laser is intended to produce 100 J pulses at 1 to 10 ns at 10 Hz with an electrical efficiency of {approximately}10%. Our modeling indicates that the laser will be able to meet its performance goals.

The effect of solute additions on the steady-state creep behavior of dispersion-strengthened aluminum.

NASA Technical Reports Server (NTRS)

Reynolds, G. H.; Lenel, F. V.; Ansell, G. S.

1971-01-01

The effect of solute additions on the steady-state creep behavior of coarse-grained dispersion-strengthened aluminum alloys was studied. Recrystallized dispersion-strengthened solid solutions were found to have stress and temperature sensitivities quite unlike those observed in single-phase solid solutions having the same composition and grain size. The addition of magnesium or copper to the matrix of a recrystallized dispersion-strengthened aluminum causes a decrease in the steady-state creep rate which is much smaller than that caused by similar amounts of solute in single-phase solid solutions. All alloys exhibited essentially a 4.0 power stress exponent in agreement with the model of Ansell and Weertman. The activation energy for steady-state creep in dispersion-strengthened Al-Mg alloys, as well as the stress dependence, was in agreement with the physical model of dislocation climb over the dispersed particles.

Designing Birefringent Filters For Solid-State Lasers

NASA Technical Reports Server (NTRS)

Monosmith, Bryan

1992-01-01

Mathematical model enables design of filter assembly of birefringent plates as integral part of resonator cavity of tunable solid-state laser. Proper design treats polarization eigenstate of entire resonator as function of wavelength. Program includes software modules for variety of optical elements including Pockels cell, laser rod, quarter- and half-wave plates, Faraday rotator, and polarizers.

AssignFit: a program for simultaneous assignment and structure refinement from solid-state NMR spectra

PubMed Central

Tian, Ye; Schwieters, Charles D.; Opella, Stanley J.; Marassi, Francesca M.

2011-01-01

AssignFit is a computer program developed within the XPLOR-NIH package for the assignment of dipolar coupling (DC) and chemical shift anisotropy (CSA) restraints derived from the solid-state NMR spectra of protein samples with uniaxial order. The method is based on minimizing the difference between experimentally observed solid-state NMR spectra and the frequencies back calculated from a structural model. Starting with a structural model and a set of DC and CSA restraints grouped only by amino acid type, as would be obtained by selective isotopic labeling, AssignFit generates all of the possible assignment permutations and calculates the corresponding atomic coordinates oriented in the alignment frame, together with the associated set of NMR frequencies, which are then compared with the experimental data for best fit. Incorporation of AssignFit in a simulated annealing refinement cycle provides an approach for simultaneous assignment and structure refinement (SASR) of proteins from solid-state NMR orientation restraints. The methods are demonstrated with data from two integral membrane proteins, one α-helical and one β-barrel, embedded in phospholipid bilayer membranes. PMID:22036904

Extended papers selected from ESSDERC 2015

NASA Astrophysics Data System (ADS)

Grasser, Tibor; Schmitz, Jurriaan; Lemme, Max C.

2016-11-01

This special issue of Solid State Electronics includes 28 papers which have been carefully selected from the best presentations given at the 45th European Solid-State Device Research Conference (ESSDERC 2015) held from September 14-18, 2015 in Graz, Austria. These papers cover a wide range of topics related to the research on solid-state devices. These topics are used also to organize the conference submissions and presentations into 7 tracks: CMOS Processes, Devices and Integration; Opto-, Power- and Microwave Devices; Modeling & Simulation; Characterization, Reliability & Yield; Advanced & Emerging Memories; MEMS, Sensors & Display Technologies; Emerging Non-CMOS Devices & Technologies.

Solid-state greenhouses and their implications for icy satellites

NASA Technical Reports Server (NTRS)

Matson, Dennis L.; Brown, Robert H.

1989-01-01

The 'solid-state greenhouse effect' model constituted by the subsurface solar heating of translucent, high-albedo materials is presently applied to the study of planetary surfaces, with attention to frost and ice surfaces of the solar system's outer satellites. Temperature is computed as a function of depth for an illustrative range of thermal variables, and it is discovered that the surfaces and interiors of such bodies can be warmer than otherwise suspected. Mechanisms are identified through which the modest alteration of surface properties can substantially change the solid-state greenhouse and force an interior temperature adjustment.

The Golden Age of Radio: Solid State's Debt to the Rad Lab

NASA Astrophysics Data System (ADS)

Martin, Joseph D.

2011-03-01

While MIT's Radiation Laboratory is rightly celebrated for its contributions to World War II radar research, its legacy extended beyond the war. The Rad Lab provided a model for interdisciplinary collaboration that continued to influence research at MIT in the post-war decades. The Rad Lab's institutional legacy--MIT's interdepartmental laboratories--drove the Institute's postwar research agenda. This talk examines how solid state physics research at MIT was shaped by a laboratory structure that encouraged cross-disciplinary collaboration. As the sub-discipline of solid state physics emerged through the late-1940s and 1950s, MIT was unique among universities in its laboratory structure, made possible by a large degree of government and military funding. Nonetheless, the manner in which MIT research groups from physics, chemistry, engineering, and metallurgy interfaced through the medium of solid state physics exemplified how the discipline of solid state physics came to be structured in the rest of the country. Through examining the Rad Lab's institutional legacy, I argue that World War II radar research, by establishing precedent for a particular mode of interdisciplinary collaboration, shaped the future structure of solid state research in the United States. Research supported by a grant-in-aid from the Friends of the Center for the History of Physics, American Institute of Physics.

Theoretical and computer models of detonation in solid explosives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tarver, C.M.; Urtiew, P.A.

1997-10-01

Recent experimental and theoretical advances in understanding energy transfer and chemical kinetics have led to improved models of detonation waves in solid explosives. The Nonequilibrium Zeldovich - von Neumann - Doring (NEZND) model is supported by picosecond laser experiments and molecular dynamics simulations of the multiphonon up-pumping and internal vibrational energy redistribution (IVR) processes by which the unreacted explosive molecules are excited to the transition state(s) preceding reaction behind the leading shock front(s). High temperature, high density transition state theory calculates the induction times measured by laser interferometric techniques. Exothermic chain reactions form product gases in highly excited vibrational states,more » which have been demonstrated to rapidly equilibrate via supercollisions. Embedded gauge and Fabry-Perot techniques measure the rates of reaction product expansion as thermal and chemical equilibrium is approached. Detonation reaction zone lengths in carbon-rich condensed phase explosives depend on the relatively slow formation of solid graphite or diamond. The Ignition and Growth reactive flow model based on pressure dependent reaction rates and Jones-Wilkins-Lee (JWL) equations of state has reproduced this nanosecond time resolved experimental data and thus has yielded accurate average reaction zone descriptions in one-, two- and three- dimensional hydrodynamic code calculations. The next generation reactive flow model requires improved equations of state and temperature dependent chemical kinetics. Such a model is being developed for the ALE3D hydrodynamic code, in which heat transfer and Arrhenius kinetics are intimately linked to the hydrodynamics.« less

SU-D-209-01: Can Fluoroscopic Air-Kerma Rates Be Reliably Measured with Solid-State Meters?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, C; Thai, L; Wagner, L

Purpose: Ionization chambers remain the standard for calibration of air-kerma rate measuring devices. Despite their strong energy-dependent response, solid state radiation detectors are increasingly used, primarily due to their efficiency in making standardized measurements. To test the reliability of these devices in measuring air-kerma rates, we compared ion chambers measurements with solid-state measurements for various mobile fluoroscopes operated at different beam qualities and air-kerma rates. Methods: Six mobile fluoroscopes (GE OEC models 9800 and 9900) were used to generate test beams. Using various field sizes and dose rate controls, copper attenuators and a lead attenuator were placed at the imagemore » receptor in varying combinations to generate a range of air-kerma rates. Air-kerma rates at 30 centimeters from the image receptors were measured using two 6-cm{sup 3} ion chambers with electrometers (Radcal, models 1015 and 9015) and two with solid state detectors (Unfors Xi and Raysafe X2). No error messages occurred during measurements. However, about two months later, one solid-state device stopped working and was replaced by the manufacturer. Two out of six mobile fluoroscopic units were retested with the replacement unit. Results: Generally, solid state and ionization chambers agreed favorably well, with two exceptions. Before replacement of the detector, the Xi meter when set in the “RF High” mode deviated from ion chamber readings by factors of 2 and 10 with no message indicating error in measurement. When set in the “RF Low” mode, readings were within −4% to +3%. The replacement Xi detector displayed messages alerting the user when settings were not compatible with air-kerma rates. Conclusion: Air-kerma rates can be measured favorably well using solid-state devices, but users must be aware of the possibility that readings can be grossly in error with no discernible indication for the deviation.« less

A physics-based fractional order model and state of energy estimation for lithium ion batteries. Part I: Model development and observability analysis

NASA Astrophysics Data System (ADS)

Li, Xiaoyu; Fan, Guodong; Pan, Ke; Wei, Guo; Zhu, Chunbo; Rizzoni, Giorgio; Canova, Marcello

2017-11-01

The design of a lumped parameter battery model preserving physical meaning is especially desired by the automotive researchers and engineers due to the strong demand for battery system control, estimation, diagnosis and prognostics. In light of this, a novel simplified fractional order electrochemical model is developed for electric vehicle (EV) applications in this paper. In the model, a general fractional order transfer function is designed for the solid phase lithium ion diffusion approximation. The dynamic characteristics of the electrolyte concentration overpotential are approximated by a first-order resistance-capacitor transfer function in the electrolyte phase. The Ohmic resistances and electrochemical reaction kinetics resistance are simplified to a lumped Ohmic resistance parameter. Overall, the number of model parameters is reduced from 30 to 9, yet the accuracy of the model is still guaranteed. In order to address the dynamics of phase-change phenomenon in the active particle during charging and discharging, variable solid-state diffusivity is taken into consideration in the model. Also, the observability of the model is analyzed on two types of lithium ion batteries subsequently. Results show the fractional order model with variable solid-state diffusivity agrees very well with experimental data at various current input conditions and is suitable for electric vehicle applications.

TEMPEST/N33.5. Computational Fluid Dynamics Package For Incompressible, 3D, Time Dependent Pro

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trent, Dr.D.S.; Eyler, Dr.L.L.

TEMPESTN33.5 provides numerical solutions to general incompressible flow problems with coupled heat transfer in fluids and solids. Turbulence is created with a k-e model and gas, liquid or solid constituents may be included with the bulk flow. Problems may be modeled in Cartesian or cylindrical coordinates. Limitations include incompressible flow, Boussinesq approximation, and passive constituents. No direct steady state solution is available; steady state is obtained as the limit of a transient.

Development of an image converter of radical design. [employing solid state electronics towards the production of an advanced engineering model camera system

NASA Technical Reports Server (NTRS)

Irwin, E. L.; Farnsworth, D. L.

1972-01-01

A long term investigation of thin film sensors, monolithic photo-field effect transistors, and epitaxially diffused phototransistors and photodiodes to meet requirements to produce acceptable all solid state, electronically scanned imaging system, led to the production of an advanced engineering model camera which employs a 200,000 element phototransistor array (organized in a matrix of 400 rows by 500 columns) to secure resolution comparable to commercial television. The full investigation is described for the period July 1962 through July 1972, and covers the following broad topics in detail: (1) sensor monoliths; (2) fabrication technology; (3) functional theory; (4) system methodology; and (5) deployment profile. A summary of the work and conclusions are given, along with extensive schematic diagrams of the final solid state imaging system product.

A review and validation of the IMPLAN model for Pennsylvania's solid hardwood product industries

Treesearch

Bruce E. Lord; Charles H. Strauss

1993-01-01

The IMPLAN model for Pennsylvania was reviewed with respect to the industries processing the state's solid hardwood resources. Several sectors were found to be under represented in the standard sources of industrial activity. Further problems were attributed to the lack of distinction between hardwoods and softwoods in the national model. A further set of changes...

Temporal model of an optically pumped co-doped solid state laser

NASA Technical Reports Server (NTRS)

Wangler, T. G.; Swetits, J. J.; Buoncristiani, A. M.

1993-01-01

Currently, research is being conducted on the optical properties of materials associated with the development of solid state lasers in the two micron region. In support of this effort, a mathematical model describing the energy transfer in a holmium laser sensitized with thulium is developed. In this paper, we establish some qualitative properties of the solution of the model, such as non-negativity, boundedness, and integrability. A local stability analysis is then performed from which conditions for asymptotic stability are attained. Finally, we report on our numerical analysis of the system and how it compares with experimental results.

Use of in situ FT-Raman spectroscopy to study the kinetics of the transformation of carbamazepine polymorphs.

PubMed

O'Brien, Laura E; Timmins, Peter; Williams, Adrian C; York, Peter

2004-10-29

The solid-state transformation of carbamazepine from form III to form I was examined by Fourier Transform Raman spectroscopy. Using a novel environmental chamber, the isothermal conversion was monitored in situ at 130 degrees C, 138 degrees C, 140 degrees C and 150 degrees C. The rate of transformation was monitored by taking the relative intensities of peaks arising from two CH bending modes; this approach minimised errors due to thermal artefacts and variations in power intensities or scattering efficiencies from the samples in which crystal habit changed from a characteristic prism morphology (form III) to whiskers (form I). The solid-state transformation at the different temperatures was fitted to various solid-state kinetic models of which four gave good fits, thus indicating the complexity of the process which is known to occur via a solid-gas-solid mechanism. Arrhenius plots from the kinetic models yielded activation energies from 344 kJ mol(-1) to 368 kJ mol(-1) for the transformation. The study demonstrates the value of a rapid in situ analysis of drug polymorphic type which can be of value for at-line in-process control.

Modeling of hydrogen/deuterium dynamics and heat generation on palladium nanoparticles for hydrogen storage and solid-state nuclear fusion.

PubMed

Tanabe, Katsuaki

2016-01-01

We modeled the dynamics of hydrogen and deuterium adsorbed on palladium nanoparticles including the heat generation induced by the chemical adsorption and desorption, as well as palladium-catalyzed reactions. Our calculations based on the proposed model reproduce the experimental time-evolution of pressure and temperature with a single set of fitting parameters for hydrogen and deuterium injection. The model we generated with a highly generalized set of formulations can be applied for any combination of a gas species and a catalytic adsorbent/absorbent. Our model can be used as a basis for future research into hydrogen storage and solid-state nuclear fusion technologies.

Stabilization of photon collapse and revival dynamics by a non-Markovian phonon bath

NASA Astrophysics Data System (ADS)

Carmele, Alexander; Knorr, Andreas; Milde, Frank

2013-10-01

Solid state-based light emitters such as semiconductor quantum dots (QDs) have been demonstrated to be versatile candidates to study the fundamentals of light-matter interaction. In contrast to optics with isolated atomic systems, in the solid-state dissipative processes are induced by the inherent coupling to the environment and are typically perceived as a major obstacle toward stable performances in experiments and applications. In this theoretical model study we show that this is not necessarily the case. In fact, in certain parameter regimes, the memory of the solid-state environment can enhance coherent quantum optical effects. In particular, we demonstrate that the non-Markovian coupling to an incoherent phonon bath can exhibit a stabilizing effect on the coherent QD cavity-quantum electrodynamics by inhibiting irregular oscillations and allowing for regular collapse and revival patterns. For self-assembled GaAs/InAs QDs at low photon numbers we predict dynamics that deviate dramatically from the well-known atomic Jaynes-Cummings model. Even if the required sample parameters are not yet available in recent experimental achievements, we believe our proposal opens the way to a systematic and deliberate design of photon quantum effects via specifically engineered solid-state environments.

Testing the limits of sensitivity in a solid-state structural investigation by combined X-ray powder diffraction, solid-state NMR, and molecular modelling.

PubMed

Filip, Xenia; Borodi, Gheorghe; Filip, Claudiu

2011-10-28

A solid state structural investigation of ethoxzolamide is performed on microcrystalline powder by using a multi-technique approach that combines X-ray powder diffraction (XRPD) data analysis based on direct space methods with information from (13)C((15)N) solid-state Nuclear Magnetic Resonance (SS-NMR) and molecular modeling. Quantum chemical computations of the crystal were employed for geometry optimization and chemical shift calculations based on the Gauge Including Projector Augmented-Wave (GIPAW) method, whereas a systematic search in the conformational space was performed on the isolated molecule using a molecular mechanics (MM) approach. The applied methodology proved useful for: (i) removing ambiguities in the XRPD crystal structure determination process and further refining the derived structure solutions, and (ii) getting important insights into the relationship between the complex network of non-covalent interactions and the induced supra-molecular architectures/crystal packing patterns. It was found that ethoxzolamide provides an ideal case study for testing the accuracy with which this methodology allows to distinguish between various structural features emerging from the analysis of the powder diffraction data. This journal is © the Owner Societies 2011

Reassessment of MxiH subunit orientation and fold within native Shigella T3SS needles using surface labelling and solid-state NMR.

PubMed

Verasdonck, Joeri; Shen, Da-Kang; Treadgold, Alexander; Arthur, Christopher; Böckmann, Anja; Meier, Beat H; Blocker, Ariel J

2015-12-01

T3SSs are essential virulence determinants of many Gram-negative bacteria, used to inject bacterial effectors of virulence into eukaryotic host cells. Their major extracellular portion, a ∼50 nm hollow, needle-like structure, is essential to host cell sensing and the conduit for effector secretion. It is formed of a small, conserved subunit arranged as a helical polymer. The structure of the subunit has been studied by electron cryomicroscopy within native polymers and by solid-state NMR in recombinant polymers, yielding two incompatible atomic models. To resolve this controversy, we re-examined the native polymer used for electron cryomicroscopy via surface labelling and solid-state NMR. Our data show the orientation and overall fold of the subunit within this polymer is as established by solid-state NMR for recombinant polymers. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

A mass diffusion-based interpretation of the effect of total solids content on solid-state anaerobic digestion of cellulosic biomass.

PubMed

Xu, Fuqing; Wang, Zhi-Wu; Tang, Li; Li, Yebo

2014-09-01

In solid-state anaerobic digestion (SS-AD) of cellulosic biomass, the volumetric methane production rate has often been found to increase with the increase in total solids (TS) content until a threshold is reached, and then to decrease. This phenomenon cannot be explained by conventional understanding derived from liquid anaerobic digestion. This study proposed that the high TS content-caused mass diffusion limitation may be responsible for the observed methane production deterioration. Based on this hypothesis, a new SS-AD model was developed by taking into account the mass diffusion limitation and hydrolysis inhibition. The good agreement between model simulation and the experimental as well as literature data verified that the observed reduction in volumetric methane production rate could be ascribed to hydrolysis inhibition as a result of the mass diffusion limitation in SS-AD. Copyright © 2014 Elsevier Ltd. All rights reserved.

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

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

Solid-solution aqueous-solution equilibria: thermodynamic theory and representation

USGS Publications Warehouse

Glynn, P.D.; Reardon, E.J.

1990-01-01

Thorstenson and Plummer's (1977) "stoichiometric saturation' model is reviewed, and a general relation between stoichiometric saturation Kss constants and excess free energies of mixing is derived for a binary solid-solution B1-xCxA: GE = RT[ln Kss - xln(xKCA) - (l-x)ln((l-x)KBA)]. This equation allows a suitable excess free energy function, such as Guggenheim's (1937) sub-regular function, to be fitted from experimentally determined Kss constants. Solid-phase free energies and component activity-coefficients can then be determined from one or two fitted parameters and from the endmember solubility products KBA and KCA. A general form of Lippmann's (1977,1980) "solutus equation is derived from an examination of Lippmann's (1977,1980) "total solubility product' model. Lippmann's ??II or "total solubility product' variable is used to represent graphically not only thermodynamic equilibrium states and primary saturation states but also stoichiometric saturation and pure phase saturation states. -from Authors

COMPUTATIONAL MODELING OF CIRCULATING FLUIDIZED BED REACTORS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ibrahim, Essam A

2013-01-09

Details of numerical simulations of two-phase gas-solid turbulent flow in the riser section of Circulating Fluidized Bed Reactor (CFBR) using Computational Fluid Dynamics (CFD) technique are reported. Two CFBR riser configurations are considered and modeled. Each of these two riser models consist of inlet, exit, connecting elbows and a main pipe. Both riser configurations are cylindrical and have the same diameter but differ in their inlet lengths and main pipe height to enable investigation of riser geometrical scaling effects. In addition, two types of solid particles are exploited in the solid phase of the two-phase gas-solid riser flow simulations tomore » study the influence of solid loading ratio on flow patterns. The gaseous phase in the two-phase flow is represented by standard atmospheric air. The CFD-based FLUENT software is employed to obtain steady state and transient solutions for flow modulations in the riser. The physical dimensions, types and numbers of computation meshes, and solution methodology utilized in the present work are stated. Flow parameters, such as static and dynamic pressure, species velocity, and volume fractions are monitored and analyzed. The differences in the computational results between the two models, under steady and transient conditions, are compared, contrasted, and discussed.« less

Measurement of process variables in solid-state fermentation of wheat straw using FT-NIR spectroscopy and synergy interval PLS algorithm

NASA Astrophysics Data System (ADS)

Jiang, Hui; Liu, Guohai; Mei, Congli; Yu, Shuang; Xiao, Xiahong; Ding, Yuhan

2012-11-01

The feasibility of rapid determination of the process variables (i.e. pH and moisture content) in solid-state fermentation (SSF) of wheat straw using Fourier transform near infrared (FT-NIR) spectroscopy was studied. Synergy interval partial least squares (siPLS) algorithm was implemented to calibrate regression model. The number of PLS factors and the number of subintervals were optimized simultaneously by cross-validation. The performance of the prediction model was evaluated according to the root mean square error of cross-validation (RMSECV), the root mean square error of prediction (RMSEP) and the correlation coefficient (R). The measurement results of the optimal model were obtained as follows: RMSECV = 0.0776, Rc = 0.9777, RMSEP = 0.0963, and Rp = 0.9686 for pH model; RMSECV = 1.3544% w/w, Rc = 0.8871, RMSEP = 1.4946% w/w, and Rp = 0.8684 for moisture content model. Finally, compared with classic PLS and iPLS models, the siPLS model revealed its superior performance. The overall results demonstrate that FT-NIR spectroscopy combined with siPLS algorithm can be used to measure process variables in solid-state fermentation of wheat straw, and NIR spectroscopy technique has a potential to be utilized in SSF industry.

In-line solid state prediction during pharmaceutical hot-melt extrusion in a 12 mm twin screw extruder using Raman spectroscopy.

PubMed

Saerens, Lien; Ghanam, Dima; Raemdonck, Cedric; Francois, Kjell; Manz, Jürgen; Krüger, Rainer; Krüger, Susan; Vervaet, Chris; Remon, Jean Paul; De Beer, Thomas

2014-08-01

The aim of this research was to use Raman spectroscopy for the in-line monitoring of the solid state of materials during pharmaceutical hot-melt extrusion in the die head of a 12 mm (development scale) twin-screw extruder during formulation development. A full factorial (mixed) design was generated to determine the influence of variations in concentration of Celecoxib (CEL) in Eudragit® E PO, three different screw configurations and varying barrel temperature profiles on the solid state, 'melt temperature' and die pressure of continuously produced extrudates in real-time. Off-line XRD and DSC analysis were used to evaluate the suitability of Raman spectroscopy for solid state predictions. First, principal component analysis (PCA) was performed on all in-line collected Raman spectra from the experimental design. The resulting PC 1 versus PC 2 scores plot showed clustering according to solid state of the extrudates, and two classes, one class where crystalline CEL is still present and a second class where no crystalline CEL was detected, were found. Then, a soft independent modelling of class analogy (SIMCA) model was developed, by modelling these two classes separately by disjoint PCA models. These two separate PCA models were then used for the classification of new produced extrudates and allowed distinction between glassy solid solutions of CEL and crystalline dispersions of CEL. All extrudates were classified similarly by Raman spectroscopy, XRD and DSC measurements, with exception of the extrudates with a 30% CEL concentration extruded at 130 °C. The Raman spectra of these experiments showed bands which were sharper than the amorphous spectra, but broader than the crystalline spectra, indicating the presence of CEL that has dissolved into the matrix and CEL in its crystalline state. XRD and DSC measurements did not detect this. Modifications in the screw configuration did not affect the solid state and did not have an effect on the solid state prediction of new produced extrudates. Secondly, the influence of variations in die pressure on the Raman spectra was examined. The applied drug concentration, processing temperature and feeder performance influence the die pressure, which is reflected in the Raman spectra as a change in spectral intensity. When applying PCA on the raw spectra from the experimental design, the first principal component describes the influence of die pressure on the spectra, which was seen as a decrease in Raman intensity of the whole spectrum when the pressure in the sample increased. Clustering according to processing temperature was found, although the temperature in the die remained constant, indicating that a difference in viscosity, resulting in a changed die pressure, was detected. When the feeder was stopped, the score values of the first principal component almost simultaneously decreased, and only stabilized once the die pressure became stable. Since Raman spectra collected in the extrusion die are influenced by changes in die pressure, disturbances upstream of the extrusion process can be observed and identified in the Raman measurements. Copyright © 2014 Elsevier B.V. All rights reserved.

Multilevel perspective on high-order harmonic generation in solids

NASA Astrophysics Data System (ADS)

Wu, Mengxi; Browne, Dana A.; Schafer, Kenneth J.; Gaarde, Mette B.

2016-12-01

We investigate high-order harmonic generation in a solid, modeled as a multilevel system dressed by a strong infrared laser field. We show that the cutoff energies and the relative strengths of the multiple plateaus that emerge in the harmonic spectrum can be understood both qualitatively and quantitatively by considering a combination of adiabatic and diabatic processes driven by the strong field. Such a model was recently used to interpret the multiple plateaus exhibited in harmonic spectra generated by solid argon and krypton [G. Ndabashimiye et al., Nature 534, 520 (2016), 10.1038/nature17660]. We also show that when the multilevel system originates from the Bloch state at the Γ point of the band structure, the laser-dressed states are equivalent to the Houston states [J. B. Krieger and G. J. Iafrate, Phys. Rev. B 33, 5494 (1986), 10.1103/PhysRevB.33.5494] and will therefore map out the band structure away from the Γ point as the laser field increases. This leads to a semiclassical three-step picture in momentum space that describes the high-order harmonic generation process in a solid.

Model study on transesterification of soybean oil to biodiesel with methanol using solid base catalyst.

PubMed

Liu, Xuejun; Piao, Xianglan; Wang, Yujun; Zhu, Shenlin

2010-03-25

Modeling of the transesterification of vegetable oils to biodiesel using a solid base as a catalyst is very important because the mutual solubilities of oil and methanol will increase with the increasing biodiesel yield. The heterogeneous liquid-liquid-solid reaction system would become a liquid-solid system when the biodiesel reaches a certain content. In this work, we adopted a two-film theory and a steady state approximation assumption, then established a heterogeneous liquid-liquid-solid model in the first stage. After the diffusion coefficients on the liquid-liquid interface and the liquid-solid interface were calculated on the basis of the properties of the system, the theoretical value of biodiesel productivity changing with time was obtained. The predicted values were very near the experimental data, which indicated that the proposed models were suitable for the transesterification of soybean oil to biodiesel when solid bases were used as catalysts. Meanwhile, the model indicated that the transesterification reaction was controlled by both mass transfer and reaction. The total resistance will decrease with the increase in biodiesel yield in the liquid-liquid-solid stage. The solid base catalyst exhibited an activation energy range of 9-20 kcal/mol, which was consistent with the reported activation energy range of homogeneous catalysts.

An EKV-based high voltage MOSFET model with improved mobility and drift model

NASA Astrophysics Data System (ADS)

Chauhan, Yogesh Singh; Gillon, Renaud; Bakeroot, Benoit; Krummenacher, Francois; Declercq, Michel; Ionescu, Adrian Mihai

2007-11-01

An EKV-based high voltage MOSFET model is presented. The intrinsic channel model is derived based on the charge based EKV-formalism. An improved mobility model is used for the modeling of the intrinsic channel to improve the DC characteristics. The model uses second order dependence on the gate bias and an extra parameter for the smoothening of the saturation voltage of the intrinsic drain. An improved drift model [Chauhan YS, Anghel C, Krummenacher F, Ionescu AM, Declercq M, Gillon R, et al. A highly scalable high voltage MOSFET model. In: IEEE European solid-state device research conference (ESSDERC), September 2006. p. 270-3; Chauhan YS, Anghel C, Krummenacher F, Maier C, Gillon R, Bakeroot B, et al. Scalable general high voltage MOSFET model including quasi-saturation and self-heating effect. Solid State Electron 2006;50(11-12):1801-13] is used for the modeling of the drift region, which gives smoother transition on output characteristics and also models well the quasi-saturation region of high voltage MOSFETs. First, the model is validated on the numerical device simulation of the VDMOS transistor and then, on the measured characteristics of the SOI-LDMOS transistor. The accuracy of the model is better than our previous model [Chauhan YS, Anghel C, Krummenacher F, Maier C, Gillon R, Bakeroot B, et al. Scalable general high voltage MOSFET model including quasi-saturation and self-heating effect. Solid State Electron 2006;50(11-12):1801-13] especially in the quasi-saturation region of output characteristics.

Dissolved Solids in Streams of the Conterminous United States

NASA Astrophysics Data System (ADS)

Anning, D. W.; Flynn, M.

2014-12-01

Studies have shown that excessive dissolved-solids concentrations in water can have adverse effects on the environment and on agricultural, municipal, and industrial water users. Such effects motivated the U.S. Geological Survey's National Water-Quality Assessment Program to develop a SPAtially-Referenced Regression on Watershed Attributes (SPARROW) model to improve the understanding of dissolved solids in streams of the United States. Using the SPARROW model, annual dissolved-solids loads from 2,560 water-quality monitoring stations were statistically related to several spatial datasets serving as surrogates for dissolved-solids sources and transport processes. Sources investigated in the model included geologic materials, road de-icers, urban lands, cultivated lands, and pasture lands. Factors affecting transport from these sources to streams in the model included climate, soil, vegetation, terrain, population, irrigation, and artificial-drainage characteristics. The SPARROW model was used to predict long-term mean annual conditions for dissolved-solids sources, loads, yields, and concentrations in about 66,000 stream reaches and corresponding incremental catchments nationwide. The estimated total amount of dissolved solids delivered to the Nation's streams is 272 million metric tons (Mt) annually, of which 194 million Mt (71%) are from geologic sources, 38 million Mt (14%) are from road de-icers, 18 million Mt (7%) are from pasture lands, 14 million Mt (5 %) are from urban lands, and 8 million Mt (3%) are from cultivated lands. The median incremental-catchment yield delivered to local streams is 26 metric tons per year per square kilometer [(Mt/yr)/km2]. Ten percent of the incremental catchments yield less than 4 (Mt/yr)/km2, and 10 percent yield more than 90 (Mt/yr)/km2. In 13% of the reaches, predicted flow-weighted concentrations exceed 500 mg/L—the U.S. Environmental Protection Agency secondary non-enforceable drinking-water standard.

Advanced solid-state NMR spectroscopy of natural organic matter.

PubMed

Mao, Jingdong; Cao, Xiaoyan; Olk, Dan C; Chu, Wenying; Schmidt-Rohr, Klaus

2017-05-01

Solid-state NMR is essential for the characterization of natural organic matter (NOM) and is gaining importance in geosciences and environmental sciences. This review is intended to highlight advanced solid-state NMR techniques, especially a systematic approach to NOM characterization, and their applications to the study of NOM. We discuss some basics of how to acquire high-quality and quantitative solid-state 13 C NMR spectra, and address some common technical mistakes that lead to unreliable spectra of NOM. The identification of specific functional groups in NOM, primarily based on 13 C spectral-editing techniques, is described and the theoretical background of some recently-developed spectral-editing techniques is provided. Applications of solid-state NMR to investigating nitrogen (N) in NOM are described, focusing on limitations of the widely used 15 N CP/MAS experiment and the potential of improved advanced NMR techniques for characterizing N forms in NOM. Then techniques used for identifying proximities, heterogeneities and domains are reviewed, and some examples provided. In addition, NMR techniques for studying segmental dynamics in NOM are reviewed. We also briefly discuss applications of solid-state NMR to NOM from various sources, including soil organic matter, aquatic organic matter, organic matter in atmospheric particulate matter, carbonaceous meteoritic organic matter, and fossil fuels. Finally, examples of NMR-based structural models and an outlook are provided. Copyright © 2016 Elsevier B.V. All rights reserved.

Dynamics of the Rydberg state population of slow highly charged ions impinging a solid surface at arbitrary collision geometry

NASA Astrophysics Data System (ADS)

Nedeljković, N. N.; Majkić, M. D.; Božanić, D. K.; Dojčilović, R. J.

2016-06-01

We consider the population dynamics of the intermediate Rydberg states of highly charged ions (core charge Z\\gg 1, principal quantum number {n}{{A}}\\gg 1) interacting with solid surfaces at arbitrary collision geometry. The recently developed resonant two-state vector model for the grazing incidence (2012 J. Phys. B: At. Mol. Opt. Phys. 45 215202) is extended to the quasi-resonant case and arbitrary angle of incidence. According to the model, the population probabilities depend both on the projectile parallel and perpendicular velocity components, in a complementary way. A cascade neutralization process for {{{Xe}}}Z+ ions, for Z=15{--}45, interacting with a conductive-surface is considered by taking into account the population dynamics. For an arbitrary collision geometry and given range of ionic velocities, a micro-staircase model for the simultaneous calculation of the kinetic energy gain and the charge state of the ion in front of the surface is proposed. The relevance of the obtained results for the explanation of the formation of nanostructures on solid surfaces by slow highly charged ions for normal incidence geometry is briefly discussed.

Mesoscopic entanglement induced by spontaneous emission in solid-state quantum optics.

PubMed

González-Tudela, Alejandro; Porras, Diego

2013-02-22

Implementations of solid-state quantum optics provide us with devices where qubits are placed at fixed positions in photonic or plasmonic one-dimensional waveguides. We show that solely by controlling the position of the qubits and with the help of a coherent driving, collective spontaneous decay may be engineered to yield an entangled mesoscopic steady state. Our scheme relies on the realization of pure superradiant Dicke models by a destructive interference that cancels dipole-dipole interactions in one dimension.

Theoretical and experimental analysis of the contact between a solid-rubber tire and a chassis dynamometer

NASA Astrophysics Data System (ADS)

Belkin, A. E.; Semenov, V. K.

2016-05-01

We consider the problem of modeling the test where a solid-rubber tire runs on a chassis dynamometer for determining the tire rolling resistance characteristics.We state the problem of free steady-state rolling of the tire along the test drum with the energy scattering in the rubber in the course of cyclic deformation taken into account. The viscoelastic behavior of the rubber is described by the Bergströ m-Boyce model whose numerical parameters are experimentally determined from the results of compression tests with specimens. The finite element method is used to obtain the solution of the three-dimensional viscoelasticity problem. To estimate the adequacy of the constructed model, we compare the numerical results with the results obtained in the solid-rubber tire tests on the Hasbach stand from the values of the rolling resistance forces for various loads on the tire.

High-field 95 Mo and 183 W static and MAS NMR study of polyoxometalates.

PubMed

Haouas, Mohamed; Trébosc, Julien; Roch-Marchal, Catherine; Cadot, Emmanuel; Taulelle, Francis; Martineau-Corcos, Charlotte

2017-10-01

The potential of high-field NMR to measure solid-state 95 Mo and 183 W NMR in polyoxometalates (POMs) is explored using some archetypical structures like Lindqvist, Keggin and Dawson as model compounds that are well characterized in solution. NMR spectra in static and under magic angle spinning (MAS) were obtained, and their analysis allowed extraction of the NMR parameters, including chemical shift anisotropy and quadrupolar coupling parameters. Despite the inherent difficulties of measurement in solid state of these low-gamma NMR nuclei, due mainly to the low spectral resolution and poor signal-to-noise ratio, the observed global trends compare well with the solution-state NMR data. This would open an avenue for application of solid-state NMR to POMs, especially when liquid-state NMR is not possible, e.g., for poorly soluble or unstable compounds in solution, and for giant molecules with slow tumbling motion. This is the case of Keplerate where we provide here the first NMR characterization of this class of POMs in the solid state. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Extend MANPADS M&S Capabilities to Include Energetic Materials, Fragmentation Effects, and Wing Flutter Response

DTIC Science & Technology

2005-12-31

MANPADS missile is modeled using LSDYNA . It has 187600 nodes, 52802 shell elements with 13 shell materials, 112200 solid elements with 1804 solid...model capability that includes impact, detonation, penetration, and wing flutter response. This work extends an existing body on body missile model...the missile as well as the expansion of the surrounding fluids was modeled in the Eulerian domain. The Jones-Wilkins-Lee (JWL) equation of state was

High-pressure melting curve of hydrogen.

PubMed

Davis, Sergio M; Belonoshko, Anatoly B; Johansson, Börje; Skorodumova, Natalia V; van Duin, Adri C T

2008-11-21

The melting curve of hydrogen was computed for pressures up to 200 GPa, using molecular dynamics. The inter- and intramolecular interactions were described by the reactive force field (ReaxFF) model. The model describes the pressure-volume equation of state solid hydrogen in good agreement with experiment up to pressures over 150 GPa, however the corresponding equation of state for liquid deviates considerably from density functional theory calculations. Due to this, the computed melting curve, although shares most of the known features, yields considerably lower melting temperatures compared to extrapolations of the available diamond anvil cell data. This failure of the ReaxFF model, which can reproduce many physical and chemical properties (including chemical reactions in hydrocarbons) of solid hydrogen, hints at an important change in the mechanism of interaction of hydrogen molecules in the liquid state.

Spin Solid versus Magnetic Charge Ordered State in Artificial Honeycomb Lattice of Connected Elements

PubMed Central

Glavic, Artur; Summers, Brock; Dahal, Ashutosh; Kline, Joseph; Van Herck, Walter; Sukhov, Alexander; Ernst, Arthur

2018-01-01

Abstract The nature of magnetic correlation at low temperature in two‐dimensional artificial magnetic honeycomb lattice is a strongly debated issue. While theoretical researches suggest that the system will develop a novel zero entropy spin solid state as T → 0 K, a confirmation to this effect in artificial honeycomb lattice of connected elements is lacking. This study reports on the investigation of magnetic correlation in newly designed artificial permalloy honeycomb lattice of ultrasmall elements, with a typical length of ≈12 nm, using neutron scattering measurements and temperature‐dependent micromagnetic simulations. Numerical modeling of the polarized neutron reflectometry data elucidates the temperature‐dependent evolution of spin correlation in this system. As temperature reduces to ≈7 K, the system tends to develop novel spin solid state, manifested by the alternating distribution of magnetic vortex loops of opposite chiralities. Experimental results are complemented by temperature‐dependent micromagnetic simulations that confirm the dominance of spin solid state over local magnetic charge ordered state in the artificial honeycomb lattice with connected elements. These results enable a direct investigation of novel spin solid correlation in the connected honeycomb geometry of 2D artificial structure. PMID:29721429

Nuclear conversion theory: molecular hydrogen in non-magnetic insulators

NASA Astrophysics Data System (ADS)

Ilisca, Ernest; Ghiglieno, Filippo

2016-09-01

The hydrogen conversion patterns on non-magnetic solids sensitively depend upon the degree of singlet/triplet mixing in the intermediates of the catalytic reaction. Three main `symmetry-breaking' interactions are brought together. In a typical channel, the electron spin-orbit (SO) couplings introduce some magnetic excitations in the non-magnetic solid ground state. The electron spin is exchanged with a molecular one by the electric molecule-solid electron repulsion, mixing the bonding and antibonding states and affecting the molecule rotation. Finally, the magnetic hyperfine contact transfers the electron spin angular momentum to the nuclei. Two families of channels are considered and a simple criterion based on the SO coupling strength is proposed to select the most efficient one. The denoted `electronic' conversion path involves an emission of excitons that propagate and disintegrate in the bulk. In the other denoted `nuclear', the excited electron states are transients of a loop, and the electron system returns to its fundamental ground state. The described model enlarges previous studies by extending the electron basis to charge-transfer states and `continui' of band states, and focuses on the broadening of the antibonding molecular excited state by the solid conduction band that provides efficient tunnelling paths for the hydrogen conversion. After working out the general conversion algebra, the conversion rates of hydrogen on insulating and semiconductor solids are related to a few molecule-solid parameters (gap width, ionization and affinity potentials) and compared with experimental measures.

Nuclear conversion theory: molecular hydrogen in non-magnetic insulators

PubMed Central

Ghiglieno, Filippo

2016-01-01

The hydrogen conversion patterns on non-magnetic solids sensitively depend upon the degree of singlet/triplet mixing in the intermediates of the catalytic reaction. Three main ‘symmetry-breaking’ interactions are brought together. In a typical channel, the electron spin–orbit (SO) couplings introduce some magnetic excitations in the non-magnetic solid ground state. The electron spin is exchanged with a molecular one by the electric molecule–solid electron repulsion, mixing the bonding and antibonding states and affecting the molecule rotation. Finally, the magnetic hyperfine contact transfers the electron spin angular momentum to the nuclei. Two families of channels are considered and a simple criterion based on the SO coupling strength is proposed to select the most efficient one. The denoted ‘electronic’ conversion path involves an emission of excitons that propagate and disintegrate in the bulk. In the other denoted ‘nuclear’, the excited electron states are transients of a loop, and the electron system returns to its fundamental ground state. The described model enlarges previous studies by extending the electron basis to charge-transfer states and ‘continui’ of band states, and focuses on the broadening of the antibonding molecular excited state by the solid conduction band that provides efficient tunnelling paths for the hydrogen conversion. After working out the general conversion algebra, the conversion rates of hydrogen on insulating and semiconductor solids are related to a few molecule–solid parameters (gap width, ionization and affinity potentials) and compared with experimental measures. PMID:27703681

Carbon solids in oxygen-deficient explosives (LA-UR-13-21151)

NASA Astrophysics Data System (ADS)

Peery, Travis

2013-06-01

The phase behavior of excess carbon in oxygen-deficient explosives has a significant effect on detonation properties and product equations of state. Mixtures of fuel oil in ammonium nitrate (ANFO) above a stoichiometric ratio demonstrate that even small amounts of graphite, on the order of 5% by mole fraction, can substantially alter the Chapman-Jouget (CJ) state properties, a central ingredient in modeling the products equation of state. Similar effects can be seen for Composition B, which borders the carbon phase boundary between graphite and diamond. Nano-diamond formation adds complexity to the product modeling because of surface adsorption effects. I will discuss these carbon phase issues in our equation of state modeling of detonation products, including our statistical mechanics description of carbon clustering and surface chemistry to properly treat solid carbon formation. This work is supported by the Advanced Simulation and Computing Program, under the NNSA.

Generation of high powers from diode pumped chromium-3+ doped colquiriites

NASA Astrophysics Data System (ADS)

Eichenholz, Jason Matthew

1998-12-01

There is considerable interest in the area of laser diode pumped solid-state lasers. Diode pumped solid-state lasers (DPSSL) operating at high average power levels are attractive light sources for various applications such as materials processing, laser radar, and fundamental physics experiments. These laser systems have become more commonplace because of their efficiency, reliability, compactness, low relative cost, and long operational lifetimes. Induced thermal effects in the solid-state laser medium hinder the scaling of DPSSL's to higher average power levels. Therefore a deep insight into the thermo-mechanical properties of the solid state laser is crucial in order to ensure a laser design which is optimized for high average power operation. A comprehensive study of the factors that contribute to thermal loading of the colquiriites was performed. A three-dimensional thermal model has been created to determine the temperature rise inside the laser crystal. This new model calculates the temperature distribution by considering quantum defect, upconversion, and upper-state lifetime quenching as heating sources. The thermally induced lensing in end pumped Cr3+ doped LiSrAlF6, LiSrGaF6, LiSrCaAlF6, and LiCaAlF6 were experimentally measured. Several diode pumped colquiriite laser systems were assembled to quantitatively observe and identify thermally induced effects. Significant differences in each of the colquiriite materials were observed. These differences are explained by the differences in the thermo-mechanical and thermo-optical properties of the material and are explained by the theoretical thermal model.

Characterization of proton exchange membrane materials for fuel cells by solid state nuclear magnetic resonance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kong, Zueqian

2010-01-01

Solid-state nuclear magnetic resonance (NMR) has been used to explore the nanometer-scale structure of Nafion, the widely used fuel cell membrane, and its composites. We have shown that solid-state NMR can characterize chemical structure and composition, domain size and morphology, internuclear distances, molecular dynamics, etc. The newly-developed water channel model of Nafion has been confirmed, and important characteristic length-scales established. Nafion-based organic and inorganic composites with special properties have also been characterized and their structures elucidated. The morphology of Nafion varies with hydration level, and is reflected in the changes in surface-to-volume (S/V) ratio of the polymer obtained by small-anglemore » X-ray scattering (SAXS). The S/V ratios of different Nafion models have been evaluated numerically. It has been found that only the water channel model gives the measured S/V ratios in the normal hydration range of a working fuel cell, while dispersed water molecules and polymer ribbons account for the structures at low and high hydration levels, respectively.« less

Fully vectorial laser resonator modeling of continuous-wave solid-state lasers including rate equations, thermal lensing and stress-induced birefringence.

PubMed

Asoubar, Daniel; Wyrowski, Frank

2015-07-27

The computer-aided design of high quality mono-mode, continuous-wave solid-state lasers requires fast, flexible and accurate simulation algorithms. Therefore in this work a model for the calculation of the transversal dominant mode structure is introduced. It is based on the generalization of the scalar Fox and Li algorithm to a fully-vectorial light representation. To provide a flexible modeling concept of different resonator geometries containing various optical elements, rigorous and approximative solutions of Maxwell's equations are combined in different subdomains of the resonator. This approach allows the simulation of plenty of different passive intracavity components as well as active media. For the numerically efficient simulation of nonlinear gain, thermal lensing and stress-induced birefringence effects in solid-state active crystals a semi-analytical vectorial beam propagation method is discussed in detail. As a numerical example the beam quality and output power of a flash-lamp-pumped Nd:YAG laser are improved. To that end we compensate the influence of stress-induced birefringence and thermal lensing by an aspherical mirror and a 90° quartz polarization rotator.

Global distribution of secondary organic aerosol particle phase state

NASA Astrophysics Data System (ADS)

Shiraiwa, M.; Li, Y., Sr.; Tsimpidi, A.; Karydis, V.; Berkemeier, T.; Pandis, S. N.; Lelieveld, J.; Koop, T.; Poeschl, U.

2016-12-01

Secondary organic aerosols (SOA) account for a large fraction of submicron particles in the atmosphere and play a key role in aerosol effects on climate, air quality and public health. The formation and aging of SOA proceed through multiple steps of chemical reaction and mass transport in the gas and particle phases, which is challenging for the interpretation of field measurements and laboratory experiments as well as accurate representation of SOA evolution in atmospheric aerosol models. SOA particles can adopt liquid, semi-solid and amorphous solid (glassy) phase states depending on chemical composition, relative humidity and temperature. The particle phase state is crucial for various atmospheric gas-particle interactions, including SOA formation, heterogeneous and multiphase reactions and ice nucleation. We found that organic compounds with a wide variety of functional groups fall into molecular corridors, characterized by a tight inverse correlation between molar mass and volatility. Based on the concept of molecular corridors, we develop a method to estimate glass transition temperatures based on the molar mass and molecular O:C ratio of SOA components, which is a key property for determination of particle phase state. We use the global chemistry climate model EMAC with the organic aerosol module ORACLE to predict the atmospheric SOA phase state. For the planetary boundary layer, global simulations indicate that SOA is mostly liquid in tropical and polar air with high relative humidity, semi-solid in the mid-latitudes, and solid over dry lands. We find that in the middle and upper troposphere (>500 hPa) SOA should be mostly in a glassy solid phase state. Thus, slow diffusion of water, oxidants, and organic molecules could kinetically limit gas-particle interactions of SOA in the free and upper troposphere, promote ice nucleation and facilitate long-range transport of reactive and toxic organic pollutants embedded within SOA.

Bioenergy Potential from Food Waste in California.

PubMed

Breunig, Hanna M; Jin, Ling; Robinson, Alastair; Scown, Corinne D

2017-02-07

Food waste makes up approximately 15% of municipal solid waste generated in the United States, and 95% of food waste is ultimately landfilled. Its bioavailable carbon and nutrient content makes it a major contributor to landfill methane emissions, but also presents an important opportunity for energy recovery. This paper presents the first detailed analysis of monthly food waste generation in California at a county level, and its potential contribution to the state's energy production. Scenarios that rely on excess capacity at existing anaerobic digester (AD) and solid biomass combustion facilities, and alternatives that allow for new facility construction, are developed and modeled. Potential monthly electricity generation from the conversion of gross food waste using a combination of AD and combustion varies from 420 to 700 MW, averaging 530 MW. At least 66% of gross high moisture solids and 23% of gross low moisture solids can be treated using existing county infrastructure, and this fraction increases to 99% of high moisture solids and 55% of low moisture solids if waste can be shipped anywhere within the state. Biogas flaring practices at AD facilities can reduce potential energy production by 10 to 40%.

A Single-Phase Analytic Equation of State for Solid Polyurea and Polyurea Aerogels

NASA Astrophysics Data System (ADS)

Whitworth, Nicholas; Lambourn, Brian

2017-06-01

Commercially available polymers are commonly used as impactors in high explosive gas-gun experiments. This paper presents a relatively simple, single-phase, analytic equation of state (EoS) for solid polyurea and polyurea aerogels suitable for use in hydrocode simulations. An exponential shock velocity-particle velocity relation is initially fit to available Hugoniot data on the solid material, which has a density of 1.13 g/cm3. This relation is then converted to a finite strain relation along the principal isentrope, which is used as the reference curve for a Mie-Gruneisen form of EoS with an assumed form for the variation of Gruneisen Γ with specific volume. Using the solid EoS in conjunction with the Snowplough model for porosity, experimental data on the shock response of solid polyurea and polyurea aerogels with initial densities of 0.20 and 0.35 g/cm3 can be reproduced to a reasonable degree of accuracy. A companion paper at this conference describes the application of this and other EoS in modelling shock-release-reshock gas-gun experiments on the insensitive high explosive PBX 9502.

Solid-State Reaction Between Fe-Al-Ca Alloy and Al2O3-CaO-FeO Oxide During Heat Treatment at 1473 K (1200 °C)

NASA Astrophysics Data System (ADS)

Liu, Chengsong; Yang, Shufeng; Li, Jingshe; Ni, Hongwei; Zhang, Xueliang

2017-04-01

The aim of this study was to control the physicochemical characteristics of inclusions in steel through appropriate heat treatment. Using a confocal scanning laser microscope (CSLM) and pipe furnace, the solid-state reactions between Fe-Al-Ca alloy and Al2O3-CaO-FeO oxide during heat treatment at 1473 K (1200 °C) and the influence of these reactions on the compositions of and phases in the alloy and oxide were investigated by the diffusion couple method. Suitable pretreatment of the oxide using a CSLM and production of the diffusion couple of Fe-Al-Ca alloy and Al2O3-CaO-FeO oxide gave good contact between the alloy and oxide. The diffusion couple was then sealed in a quartz tube with a piece of Ti foil to lower oxygen partial pressure and a block of Fe-Al-Ca alloy was introduced to conduct heat treatment experiments. Solid-state reactions between the alloy and oxide during heat treatment at 1473 K (1200 °C) were analyzed and discussed. A dynamic model to calculate the width of the particle precipitation zone based on the Wagner model of internal oxidation of metal was proposed. This model was helpful to understand the solid-state reaction mechanism between Fe-Al-Ca alloy and Al2O3-CaO-FeO oxide.

Combined discrete particle and continuum model predicting solid-state fermentation in a drum fermentor.

PubMed

Schutyser, M A I; Briels, W J; Boom, R M; Rinzema, A

2004-05-20

The development of mathematical models facilitates industrial (large-scale) application of solid-state fermentation (SSF). In this study, a two-phase model of a drum fermentor is developed that consists of a discrete particle model (solid phase) and a continuum model (gas phase). The continuum model describes the distribution of air in the bed injected via an aeration pipe. The discrete particle model describes the solid phase. In previous work, mixing during SSF was predicted with the discrete particle model, although mixing simulations were not carried out in the current work. Heat and mass transfer between the two phases and biomass growth were implemented in the two-phase model. Validation experiments were conducted in a 28-dm3 drum fermentor. In this fermentor, sufficient aeration was provided to control the temperatures near the optimum value for growth during the first 45-50 hours. Several simulations were also conducted for different fermentor scales. Forced aeration via a single pipe in the drum fermentors did not provide homogeneous cooling in the substrate bed. Due to large temperature gradients, biomass yield decreased severely with increasing size of the fermentor. Improvement of air distribution would be required to avoid the need for frequent mixing events, during which growth is hampered. From these results, it was concluded that the two-phase model developed is a powerful tool to investigate design and scale-up of aerated (mixed) SSF fermentors. Copyright 2004 Wiley Periodicals, Inc.

Measurement of process variables in solid-state fermentation of wheat straw using FT-NIR spectroscopy and synergy interval PLS algorithm.

PubMed

Jiang, Hui; Liu, Guohai; Mei, Congli; Yu, Shuang; Xiao, Xiahong; Ding, Yuhan

2012-11-01

The feasibility of rapid determination of the process variables (i.e. pH and moisture content) in solid-state fermentation (SSF) of wheat straw using Fourier transform near infrared (FT-NIR) spectroscopy was studied. Synergy interval partial least squares (siPLS) algorithm was implemented to calibrate regression model. The number of PLS factors and the number of subintervals were optimized simultaneously by cross-validation. The performance of the prediction model was evaluated according to the root mean square error of cross-validation (RMSECV), the root mean square error of prediction (RMSEP) and the correlation coefficient (R). The measurement results of the optimal model were obtained as follows: RMSECV=0.0776, R(c)=0.9777, RMSEP=0.0963, and R(p)=0.9686 for pH model; RMSECV=1.3544% w/w, R(c)=0.8871, RMSEP=1.4946% w/w, and R(p)=0.8684 for moisture content model. Finally, compared with classic PLS and iPLS models, the siPLS model revealed its superior performance. The overall results demonstrate that FT-NIR spectroscopy combined with siPLS algorithm can be used to measure process variables in solid-state fermentation of wheat straw, and NIR spectroscopy technique has a potential to be utilized in SSF industry. Copyright © 2012 Elsevier B.V. All rights reserved.

Growth behavior of LiMn{sub 2}O{sub 4} particles formed by solid-state reactions in air and water vapor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kozawa, Takahiro, E-mail: t-kozawa@jwri.osaka-u.ac.jp; Yanagisawa, Kazumichi; Murakami, Takeshi

Morphology control of particles formed during conventional solid-state reactions without any additives is a challenging task. Here, we propose a new strategy to control the morphology of LiMn{sub 2}O{sub 4} particles based on water vapor-induced growth of particles during solid-state reactions. We have investigated the synthesis and microstructural evolution of LiMn{sub 2}O{sub 4} particles in air and water vapor atmospheres as model reactions; LiMn{sub 2}O{sub 4} is used as a low-cost cathode material for lithium-ion batteries. By using spherical MnCO{sub 3} precursor impregnated with LiOH, LiMn{sub 2}O{sub 4} spheres with a hollow structure were obtained in air, while angulated particlesmore » with micrometer sizes were formed in water vapor. The pore structure of the particles synthesized in water vapor was found to be affected at temperatures below 700 °C. We also show that the solid-state reaction in water vapor is a simple and valuable method for the large-scale production of particles, where the shape, size, and microstructure can be controlled. - Graphical abstract: This study has demonstrated a new strategy towards achieving morphology control without the use of additives during conventional solid-state reactions by exploiting water vapor-induced particle growth. - Highlights: • A new strategy to control the morphology of LiMn{sub 2}O{sub 4} particles is proposed. • Water vapor-induced particle growth is exploited in solid-state reactions. • The microstructural evolution of LiMn{sub 2}O{sub 4} particles is investigated. • The shape, size and microstructure can be controlled by solid-state reactions.« less

Evaluation of ground-water flow and solute transport in the Lompoc area, Santa Barbara County, California

USGS Publications Warehouse

Bright, Daniel J.; Nash, David B.; Martin, Peter

1997-01-01

Ground-water quality in the Lompoc area, especially in the Lompoc plain, is only marginally acceptable for most uses. Demand for ground water has increased for municipal use since the late 1950's and has continued to be high for irrigation on the Lompoc plain, the principal agricultural area in the Santa Ynez River basin. As use has increased, the quality of ground water has deteriorated in some areas of the Lompoc plain. The dissolved-solids concentration in the main zone of the upper aquifer beneath most of the central and western plains has increased from less than 1,000 milligrams per liter in the 1940's to greater than 2,000 milligrams per liter in the 1960's. Dissolved- solids concentration have remained relatively constant since the 1960's. A three-dimensional finite-difference model was used to simulate ground-water flow in the Lompoc area and a two-dimensional finite-element model was used to simulate solute transport to gain a better understanding of the ground-water system and to evaluate the effects of proposed management plans for the ground-water basin. The aquifer system was simulated in the flow model as four horizontal layers. In the area of the Lompoc plain, the layers represent the shallow, middle, and main zones of the upper aquifer, and the lower aquifer. For the Lompoc upland and Lompoc terrace, the four layers represent the lower aquifer. The solute transport model was used to simulate dissolved-solids transport in the main zone of the upper aquifer beneath the Lompoc plain. The flow and solute-transport models were calibrated to transient conditions for 1941-88. A steady-state simulation was made to provide initial conditions for the transient-state simulation by using long-term average (1941-88) recharge rates. Model- simulated hydraulic heads generally were within 5 feet of measured heads in the main zone for transient conditions. Model-simulated dissolved- solids concentrations for the main zone generally differed less than 200milligrams per liter from concentrations in 1988. During 1941-88 about 1,096,000 acre-feet of water was pumped from the aquifer system. Average pumpage for this period (22,830 acre-feet per year) exceeded pumpage for the steady-state simulation by 16,590 acre-feet per year. The results of the transient simulation indicate that about 60 percent of this increase in pumpage was contributed by increased recharge, 28 percent by decreased natural discharge from the system (primarily discharge to the Santa Ynez River and transpiration), and 13 percent was withdrawn from storage. Total simulated downward leakage from the middle zone to the main zone in the central plain and upward leakage from the consolidated rocks to the main zone significantly increased in response to increased pumpage, which increased from about 6,240 to 30,870 acre-feet per year from 1941 to 1988. Average dissolved-solid concentration in the middle zone in 1987-88 ranged from 2,000 to 3,000 milligrams per liter beneath the northeastern plain and the dissolved-solids concentration of two samples from the consolidated rocks beneath the western plain averaged 4,300 milligrams per liter. Because the dissolved-solids concentration for the middle zone and the consolidated rocks is higher than the simulated steady-state dissolved-solids concentration of the main zone, the increase in the leakage from these two sources resulted in increased dissolved-solids concentration in the main zone during the transient period. The model results indicate that the main source of increased dissolved- solids concentration in the northeastern and central plains was downward leakage from the middle zone; whereas, upward leakage from the consolidated rocks was the main source of the increased dissolved-solids concentrations in the northwestern and western plains. The models were used to estimate changes in hydraulic head and in dissolved-solids concentration resulting from three proposed management alternatives: (1) average recharge

Experiment for validation of fluid-structure interaction models and algorithms.

PubMed

Hessenthaler, A; Gaddum, N R; Holub, O; Sinkus, R; Röhrle, O; Nordsletten, D

2017-09-01

In this paper a fluid-structure interaction (FSI) experiment is presented. The aim of this experiment is to provide a challenging yet easy-to-setup FSI test case that addresses the need for rigorous testing of FSI algorithms and modeling frameworks. Steady-state and periodic steady-state test cases with constant and periodic inflow were established. Focus of the experiment is on biomedical engineering applications with flow being in the laminar regime with Reynolds numbers 1283 and 651. Flow and solid domains were defined using computer-aided design (CAD) tools. The experimental design aimed at providing a straightforward boundary condition definition. Material parameters and mechanical response of a moderately viscous Newtonian fluid and a nonlinear incompressible solid were experimentally determined. A comprehensive data set was acquired by using magnetic resonance imaging to record the interaction between the fluid and the solid, quantifying flow and solid motion. Copyright © 2016 The Authors. International Journal for Numerical Methods in Biomedical Engineering published by John Wiley & Sons Ltd.

Design Through Manufacturing: The Solid Model-Finite Element Analysis Interface

NASA Technical Reports Server (NTRS)

Rubin, Carol

2002-01-01

State-of-the-art computer aided design (CAD) presently affords engineers the opportunity to create solid models of machine parts reflecting every detail of the finished product. Ideally, in the aerospace industry, these models should fulfill two very important functions: (1) provide numerical. control information for automated manufacturing of precision parts, and (2) enable analysts to easily evaluate the stress levels (using finite element analysis - FEA) for all structurally significant parts used in aircraft and space vehicles. Today's state-of-the-art CAD programs perform function (1) very well, providing an excellent model for precision manufacturing. But they do not provide a straightforward and simple means of automating the translation from CAD to FEA models, especially for aircraft-type structures. Presently, the process of preparing CAD models for FEA consumes a great deal of the analyst's time.

Cellular interface morphologies in directional solidification. III - The effects of heat transfer and solid diffusivity

NASA Technical Reports Server (NTRS)

Ungar, Lyle H.; Bennett, Mark J.; Brown, Robert A.

1985-01-01

The shape and stability of two-dimensional finite-amplitude cellular interfaces arising during directional solidification are compared for several solidification models that account differently for latent heat released at the interface, unequal thermal conductivities of melt and solid, and solute diffusivity in the solid. Finite-element analysis and computer-implemented perturbation methods are used to analyze the families of steadily growing cellular forms that evolve from the planar state. In all models a secondary bifurcation between different families of finite-amplitude cells exists that halves the spatial wavelength of the stable interface. The quantitative location of this transition is very dependent on the details of the model. Large amounts of solute diffusion in the solid retard the growth of large-amplitude cells.

Cladding for transverse-pumped solid-state laser

NASA Technical Reports Server (NTRS)

Byer, Robert L. (Inventor); Fan, Tso Y. (Inventor)

1989-01-01

In a transverse pumped, solid state laser, a nonabsorptive cladding surrounds a gain medium. A single tranverse mode, namely the Transverse Electromagnetic (TEM) sub 00 mode, is provided. The TEM sub 00 model has a cross sectional diameter greater than a transverse dimension of the gain medium but less than a transverse dimension of the cladding. The required size of the gain medium is minimized while a threshold for laser output is lowered.

Equations of state for hydrogen and deuterium.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kerley, Gerald Irwin

2003-12-01

This report describes the complete revision of a deuterium equation of state (EOS) model published in 1972. It uses the same general approach as the 1972 EOS, i.e., the so-called 'chemical model,' but incorporates a number of theoretical advances that have taken place during the past thirty years. Three phases are included: a molecular solid, an atomic solid, and a fluid phase consisting of both molecular and atomic species. Ionization and the insulator-metal transition are also included. The most important improvements are in the liquid perturbation theory, the treatment of molecular vibrations and rotations, and the ionization equilibrium and mixturemore » models. In addition, new experimental data and theoretical calculations are used to calibrate certain model parameters, notably the zero-Kelvin isotherms for the molecular and atomic solids, and the quantum corrections to the liquid phase. The report gives a general overview of the model, followed by detailed discussions of the most important theoretical issues and extensive comparisons with the many experimental data that have been obtained during the last thirty years. Questions about the validity of the chemical model are also considered. Implications for modeling the 'giant planets' are also discussed.« less

Computational modeling of chemical reactions and interstitial growth and remodeling involving charged solutes and solid-bound molecules

PubMed Central

Nims, Robert J.; Maas, Steve; Weiss, Jeffrey A.

2014-01-01

Mechanobiological processes are rooted in mechanics and chemistry, and such processes may be modeled in a framework that couples their governing equations starting from fundamental principles. In many biological applications, the reactants and products of chemical reactions may be electrically charged, and these charge effects may produce driving forces and constraints that significantly influence outcomes. In this study, a novel formulation and computational implementation are presented for modeling chemical reactions in biological tissues that involve charged solutes and solid-bound molecules within a deformable porous hydrated solid matrix, coupling mechanics with chemistry while accounting for electric charges. The deposition or removal of solid-bound molecules contributes to the growth and remodeling of the solid matrix; in particular, volumetric growth may be driven by Donnan osmotic swelling, resulting from charged molecular species fixed to the solid matrix. This formulation incorporates the state of strain as a state variable in the production rate of chemical reactions, explicitly tying chemistry with mechanics for the purpose of modeling mechanobiology. To achieve these objectives, this treatment identifies the specific theoretical and computational challenges faced in modeling complex systems of interacting neutral and charged constituents while accommodating any number of simultaneous reactions where reactants and products may be modeled explicitly or implicitly. Several finite element verification problems are shown to agree with closed-form analytical solutions. An illustrative tissue engineering analysis demonstrates tissue growth and swelling resulting from the deposition of chondroitin sulfate, a charged solid-bound molecular species. This implementation is released in the open-source program FEBio (www.febio.org). The availability of this framework may be particularly beneficial to optimizing tissue engineering culture systems by examining the influence of nutrient availability on the evolution of inhomogeneous tissue composition and mechanical properties, the evolution of construct dimensions with growth, the influence of solute and solid matrix electric charge on the transport of cytokines, the influence of binding kinetics on transport, the influence of loading on binding kinetics, and the differential growth response to dynamically loaded versus free-swelling culture conditions. PMID:24558059

Computational modeling of chemical reactions and interstitial growth and remodeling involving charged solutes and solid-bound molecules.

PubMed

Ateshian, Gerard A; Nims, Robert J; Maas, Steve; Weiss, Jeffrey A

2014-10-01

Mechanobiological processes are rooted in mechanics and chemistry, and such processes may be modeled in a framework that couples their governing equations starting from fundamental principles. In many biological applications, the reactants and products of chemical reactions may be electrically charged, and these charge effects may produce driving forces and constraints that significantly influence outcomes. In this study, a novel formulation and computational implementation are presented for modeling chemical reactions in biological tissues that involve charged solutes and solid-bound molecules within a deformable porous hydrated solid matrix, coupling mechanics with chemistry while accounting for electric charges. The deposition or removal of solid-bound molecules contributes to the growth and remodeling of the solid matrix; in particular, volumetric growth may be driven by Donnan osmotic swelling, resulting from charged molecular species fixed to the solid matrix. This formulation incorporates the state of strain as a state variable in the production rate of chemical reactions, explicitly tying chemistry with mechanics for the purpose of modeling mechanobiology. To achieve these objectives, this treatment identifies the specific theoretical and computational challenges faced in modeling complex systems of interacting neutral and charged constituents while accommodating any number of simultaneous reactions where reactants and products may be modeled explicitly or implicitly. Several finite element verification problems are shown to agree with closed-form analytical solutions. An illustrative tissue engineering analysis demonstrates tissue growth and swelling resulting from the deposition of chondroitin sulfate, a charged solid-bound molecular species. This implementation is released in the open-source program FEBio ( www.febio.org ). The availability of this framework may be particularly beneficial to optimizing tissue engineering culture systems by examining the influence of nutrient availability on the evolution of inhomogeneous tissue composition and mechanical properties, the evolution of construct dimensions with growth, the influence of solute and solid matrix electric charge on the transport of cytokines, the influence of binding kinetics on transport, the influence of loading on binding kinetics, and the differential growth response to dynamically loaded versus free-swelling culture conditions.

Development of a Solid-Oxide Fuel Cell/Gas Turbine Hybrid System Model for Aerospace Applications

NASA Technical Reports Server (NTRS)

Freeh, Joshua E.; Pratt, Joseph W.; Brouwer, Jacob

2004-01-01

Recent interest in fuel cell-gas turbine hybrid applications for the aerospace industry has led to the need for accurate computer simulation models to aid in system design and performance evaluation. To meet this requirement, solid oxide fuel cell (SOFC) and fuel processor models have been developed and incorporated into the Numerical Propulsion Systems Simulation (NPSS) software package. The SOFC and reformer models solve systems of equations governing steady-state performance using common theoretical and semi-empirical terms. An example hybrid configuration is presented that demonstrates the new capability as well as the interaction with pre-existing gas turbine and heat exchanger models. Finally, a comparison of calculated SOFC performance with experimental data is presented to demonstrate model validity. Keywords: Solid Oxide Fuel Cell, Reformer, System Model, Aerospace, Hybrid System, NPSS

Overview of EPA tools for supporting local-, state- and regional-level decision makers addressing energy and environmental issues: NYC MARKAL Energy Systems Model and Municipal Solid Waste Decision Support Tool

EPA Science Inventory

A workshop will be conducted to demonstrate and focus on two decision support tools developed at EPA/ORD: 1. Community-scale MARKAL model: an energy-water technology evaluation tool and 2. Municipal Solid Waste Decision Support Tool (MSW DST). The Workshop will be part of Southea...

Anderson localization and Mott insulator phase in the time domain

PubMed Central

Sacha, Krzysztof

2015-01-01

Particles in space periodic potentials constitute standard models for investigation of crystalline phenomena in solid state physics. Time periodicity of periodically driven systems is a close analogue of space periodicity of solid state crystals. There is an intriguing question if solid state phenomena can be observed in the time domain. Here we show that wave-packets localized on resonant classical trajectories of periodically driven systems are ideal elements to realize Anderson localization or Mott insulator phase in the time domain. Uniform superpositions of the wave-packets form stationary states of a periodically driven particle. However, an additional perturbation that fluctuates in time results in disorder in time and Anderson localization effects emerge. Switching to many-particle systems we observe that depending on how strong particle interactions are, stationary states can be Bose-Einstein condensates or single Fock states where definite numbers of particles occupy the periodically evolving wave-packets. Our study shows that non-trivial crystal-like phenomena can be observed in the time domain. PMID:26074169

Silicon Nitride Equation of State

NASA Astrophysics Data System (ADS)

Swaminathan, Pazhayannur; Brown, Robert

2015-06-01

This report presents the development a global, multi-phase equation of state (EOS) for the ceramic silicon nitride (Si3N4) . Structural forms include amorphous silicon nitride normally used as a thin film and three crystalline polymorphs. Crystalline phases include hexagonal α-Si3N4, hexagonalβ-Si3N4, and the cubic spinel c-Si3N4. Decomposition at about 1900 °C results in a liquid silicon phase and gas phase products such as molecular nitrogen, atomic nitrogen, and atomic silicon. The silicon nitride EOS was developed using EOSPro which is a new and extended version of the PANDA II code. Both codes are valuable tools and have been used successfully for a variety of material classes. Both PANDA II and EOSPro can generate a tabular EOS that can be used in conjunction with hydrocodes. The paper describes the development efforts for the component solid phases and presents results obtained using the EOSPro phase transition model to investigate the solid-solid phase transitions in relation to the available shock data. Furthermore, the EOSPro mixture model is used to develop a model for the decomposition products and then combined with the single component solid models to study the global phase diagram. Sponsored by the NASA Goddard Space Flight Center Living With a Star program office.

Bonding prediction in friction stir consolidation of aluminum alloys: A preliminary study

NASA Astrophysics Data System (ADS)

Baffari, Dario; Reynolds, Anthony P.; Li, Xiao; Fratini, Livan

2018-05-01

Friction Stir Consolidation (FSC) is a solid-state process that results in consolidation of metal powders or chips producing solid billet through severe plastic deformation and the solid-state bonding phenomena. This process can be used both for primary production and for metal scrap recycling. During the FSC process, a rotating die is plunged into a hollow chamber containing the finely divided, unconsolidated material to be processed. In this paper, a FEM numerical model for the prediction of the quality of the consolidated billet is presented. In particular, a dedicated bonding criterion that takes into account the peculiar process mechanics of this innovative technology is proposed.

Effect of solid state fermentation of peanut shell on its dye adsorption performance.

PubMed

Liu, Jiayang; Wang, Zhixin; Li, Hongyan; Hu, Changwei; Raymer, Paul; Huang, Qingguo

2018-02-01

The effect of solid state fermentation of peanut shell to produce beneficial laccase and on its dye adsorption performance was evaluated. The resulting residues from solid fermentation were tested as sorbents (designated as SFs) in comparison to the raw peanut shell (RPS) for their ability to remove crystal violet from water. The fermentation process reduced the adsorption capacity (q m ) of SF by about 50%, and changed the sorptive behavior when compared to the RPS. The Langmuir model was more suitable for fitting adsorption by SFs. q m was positively correlated with the surface area of peanut shell, but negatively correlated with acid detergent lignin content. For all the sorbents tested, the process was spontaneous and endothermic, and the adsorption followed both the pseudo 1st and 2nd order kinetic model and the film diffusion model. Dye adsorption efficiency was greater when SFs dispersed solution than when placed in filter packets. Copyright © 2017 Elsevier Ltd. All rights reserved.

Mechanochemical pattern formation in simple models of active viscoelastic fluids and solids

NASA Astrophysics Data System (ADS)

Alonso, Sergio; Radszuweit, Markus; Engel, Harald; Bär, Markus

2017-11-01

The cytoskeleton of the organism Physarum polycephalum is a prominent example of a complex active viscoelastic material wherein stresses induce flows along the organism as a result of the action of molecular motors and their regulation by calcium ions. Experiments in Physarum polycephalum have revealed a rich variety of mechanochemical patterns including standing, traveling and rotating waves that arise from instabilities of spatially homogeneous states without gradients in stresses and resulting flows. Herein, we investigate simple models where an active stress induced by molecular motors is coupled to a model describing the passive viscoelastic properties of the cellular material. Specifically, two models for viscoelastic fluids (Maxwell and Jeffrey model) and two models for viscoelastic solids (Kelvin-Voigt and Standard model) are investigated. Our focus is on the analysis of the conditions that cause destabilization of spatially homogeneous states and the related onset of mechano-chemical waves and patterns. We carry out linear stability analyses and numerical simulations in one spatial dimension for different models. In general, sufficiently strong activity leads to waves and patterns. The primary instability is stationary for all active fluids considered, whereas all active solids have an oscillatory primary instability. All instabilities found are of long-wavelength nature reflecting the conservation of the total calcium concentration in the models studied.

Solid State Research

DTIC Science & Technology

1999-02-23

pumped at frequencies up to 5.5 kHz (with 10-W pumping). At high pulse repetition rates the radius of the beam waist decreases to ~60 jum, owing to...1998) A 1.3-GHz SOI CMOS Test Chip for R. Berger Low-Power High -Speed Pulse W. G. Lyons Processing A. M. Soares IEEE J. Solid-State Circuits...Goodhue D. E. Mull J. M. Rossler Y. Royter C.G.Fonstad* /. Vac. Sei. Technol. Modeling the Microwave Impedance of High -Tc Long Josephson

Impurity-induced photoconductivity of narrow-gap Cadmium–Mercury–Telluride structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kozlov, D. V., E-mail: dvkoz@impras.ru; Rumyantsev, V. V.; Morozov, S. V.

2015-12-15

The photoconductivity (PC) spectra of CdHgTe (MCT) solid solutions with a Cd fraction of 17 and 19% are measured. A simple model for calculating the states of doubly charged acceptors in MCT solid solutions, which makes it possible to describe satisfactorily the observed photoconductivity spectra, is proposed. The found lines in the photoconductivity spectra of narrow-gap MCT structures are associated with transitions between the states of both charged and neutral acceptor centers.

Bioenergy Potential from Food Waste in California

DOE Office of Scientific and Technical Information (OSTI.GOV)

Breunig, Hanna M.; Jin, Ling; Robinson, Alastair

This paper presents the first detailed analysis of monthly food waste generation in California at a county level, and its potential contribution to the state's energy production. Scenarios that rely on excess capacity at existing anaerobic digester (AD) and solid biomass combustion facilities, and alternatives that allow for new facility construction, are developed and modeled. Potential monthly electricity generation from the conversion of gross food waste using a combination of AD and combustion varies from 420 to 700 MW, averaging 530 MW. At least 66% of gross high moisture solids and 23% of gross low moisture solids can be treatedmore » using existing county infrastructure, and this fraction increases to 99% of high moisture solids and 55% of low moisture solids if waste can be shipped anywhere within the state. Biogas flaring practices at AD facilities can reduce potential energy production by 10 to 40%.« less

FLUSH: A tool for the design of slush hydrogen flow systems

NASA Technical Reports Server (NTRS)

Hardy, Terry L.

1990-01-01

As part of the National Aerospace Plane Project an analytical model was developed to perform calculations for in-line transfer of solid-liquid mixtures of hydrogen. This code, called FLUSH, calculates pressure drop and solid fraction loss for the flow of slush hydrogen through pipe systems. The model solves the steady-state, one-dimensional equation of energy to obtain slush loss estimates. A description of the code is provided as well as a guide for users of the program. Preliminary results are also presented showing the anticipated degradation of slush hydrogen solid content for various piping systems.

NMR Crystallography of Enzyme Active Sites: Probing Chemically-Detailed, Three-Dimensional Structure in Tryptophan Synthase

PubMed Central

Dunn, Michael F.

2013-01-01

Conspectus NMR crystallography – the synergistic combination of X-ray diffraction, solid-state NMR spectroscopy, and computational chemistry – offers unprecedented insight into three-dimensional, chemically-detailed structure. From its initial role in refining diffraction data of organic and inorganic solids, NMR crystallography is now being developed for application to active sites in biomolecules, where it reveals chemically-rich detail concerning the interactions between enzyme site residues and the reacting substrate that is not achievable when X-ray, NMR, or computational methodologies are applied in isolation. For example, typical X-ray crystal structures (1.5 to 2.5 Å resolution) of enzyme-bound intermediates identify possible hydrogen-bonding interactions between site residues and substrate, but do not directly identify the protonation state of either. Solid-state NMR can provide chemical shifts for selected atoms of enzyme-substrate complexes, but without a larger structural framework in which to interpret them, only empirical correlations with local chemical structure are possible. Ab initio calculations and molecular mechanics can build models for enzymatic processes, but rely on chemical details that must be specified. Together, however, X-ray diffraction, solid-state NMR spectroscopy, and computational chemistry can provide consistent and testable models for structure and function of enzyme active sites: X-ray crystallography provides a coarse framework upon which models of the active site can be developed using computational chemistry; these models can be distinguished by comparison of their calculated NMR chemical shifts with the results of solid-state NMR spectroscopy experiments. Conceptually, each technique is a puzzle piece offering a generous view of the big picture. Only when correctly pieced together, however, can they reveal the big picture at highest resolution. In this Account, we detail our first steps in the development of NMR crystallography for application to enzyme catalysis. We begin with a brief introduction to NMR crystallography and then define the process that we have employed to probe the active site in the β-subunit of tryptophan synthase with unprecedented atomic-level resolution. This approach has resulted in a novel structural hypothesis for the protonation state of the quinonoid intermediate in tryptophan synthase and its surprising role in directing the next step in the catalysis of L-Trp formation. PMID:23537227

Emerging applications of spark plasma sintering in all solid-state lithium-ion batteries and beyond

NASA Astrophysics Data System (ADS)

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.

A phenomenological continuum model for force-driven nano-channel liquid flows

NASA Astrophysics Data System (ADS)

Ghorbanian, Jafar; Celebi, Alper T.; Beskok, Ali

2016-11-01

A phenomenological continuum model is developed using systematic molecular dynamics (MD) simulations of force-driven liquid argon flows confined in gold nano-channels at a fixed thermodynamic state. Well known density layering near the walls leads to the definition of an effective channel height and a density deficit parameter. While the former defines the slip-plane, the latter parameter relates channel averaged density with the desired thermodynamic state value. Definitions of these new parameters require a single MD simulation performed for a specific liquid-solid pair at the desired thermodynamic state and used for calibration of model parameters. Combined with our observations of constant slip-length and kinematic viscosity, the model accurately predicts the velocity distribution and volumetric and mass flow rates for force-driven liquid flows in different height nano-channels. Model is verified for liquid argon flow at distinct thermodynamic states and using various argon-gold interaction strengths. Further verification is performed for water flow in silica and gold nano-channels, exhibiting slip lengths of 1.2 nm and 15.5 nm, respectively. Excellent agreements between the model and the MD simulations are reported for channel heights as small as 3 nm for various liquid-solid pairs.

Perspectives on continuum flow models for force-driven nano-channel liquid flows

NASA Astrophysics Data System (ADS)

Beskok, Ali; Ghorbanian, Jafar; Celebi, Alper

2017-11-01

A phenomenological continuum model is developed using systematic molecular dynamics (MD) simulations of force-driven liquid argon flows confined in gold nano-channels at a fixed thermodynamic state. Well known density layering near the walls leads to the definition of an effective channel height and a density deficit parameter. While the former defines the slip-plane, the latter parameter relates channel averaged density with the desired thermodynamic state value. Definitions of these new parameters require a single MD simulation performed for a specific liquid-solid pair at the desired thermodynamic state and used for calibration of model parameters. Combined with our observations of constant slip-length and kinematic viscosity, the model accurately predicts the velocity distribution and volumetric and mass flow rates for force-driven liquid flows in different height nano-channels. Model is verified for liquid argon flow at distinct thermodynamic states and using various argon-gold interaction strengths. Further verification is performed for water flow in silica and gold nano-channels, exhibiting slip lengths of 1.2 nm and 15.5 nm, respectively. Excellent agreements between the model and the MD simulations are reported for channel heights as small as 3 nm for various liquid-solid pairs.

Einstein Observatory SSS and MPC observations of the complex X-ray spectra of Seyfert galaxies. [Solid State Spectrometer and Monitor Proportional Counter

NASA Technical Reports Server (NTRS)

Turner, T. J.; Weaver, K. A.; Mushotzky, R. F.; Holt, S. S.; Madejski, G. M.

1991-01-01

The X-ray spectra of 25 Seyfert galaxies measured with the Solid State Spectrometer on the Einstein Observatory have been investigated. This new investigation utilizes simultaneous data from the Monitor Proportional Counter, and automatic correction for systematic effects in the Solid State Spectrometer which were previously handled subjectively. It is found that the best-fit single-power-law indices generally agree with those previously reported, but that soft excesses of some form are inferred for about 48 percent of the sources. One possible explanation of the soft excess emission is a blend of soft X-ray lines, centered around 0.8 keV. The implications of these results for accretion disk models are discussed.

Parallel Grand Canonical Monte Carlo (ParaGrandMC) Simulation Code

NASA Technical Reports Server (NTRS)

Yamakov, Vesselin I.

2016-01-01

This report provides an overview of the Parallel Grand Canonical Monte Carlo (ParaGrandMC) simulation code. This is a highly scalable parallel FORTRAN code for simulating the thermodynamic evolution of metal alloy systems at the atomic level, and predicting the thermodynamic state, phase diagram, chemical composition and mechanical properties. The code is designed to simulate multi-component alloy systems, predict solid-state phase transformations such as austenite-martensite transformations, precipitate formation, recrystallization, capillary effects at interfaces, surface absorption, etc., which can aid the design of novel metallic alloys. While the software is mainly tailored for modeling metal alloys, it can also be used for other types of solid-state systems, and to some degree for liquid or gaseous systems, including multiphase systems forming solid-liquid-gas interfaces.

Progress and prospect on failure mechanisms of solid-state lithium batteries

NASA Astrophysics Data System (ADS)

Ma, Jun; Chen, Bingbing; Wang, Longlong; Cui, Guanglei

2018-07-01

By replacing traditional liquid organic electrolyte with solid-state electrolyte, the solid-state lithium batteries powerfully come back to the energy storage field due to their eminent safety and energy density. In recent years, a variety of solid-state lithium batteries based on excellent solid-state electrolytes are developed. However, the performance degradation of solid-state lithium batteries during cycling and storing is still a serious challenge for practical application. Therefore, this review summarizes the research progress of solid-state lithium batteries from the perspectives of failure phenomena and failure mechanisms. Additionally, the development of methodologies on studying the failure mechanisms of solid-state lithium batteries is also reviewed. Moreover, some perspectives on the remaining questions for understanding the failure behaviors and achieving long cycle life, high safety and high energy density solid-state lithium batteries are presented. This review will help researchers to recognize the status of solid-state lithium batteries objectively and attract much more research interest in conquering the failure issues of solid-state lithium batteries.

Two dimensional, transient catalytic combustion of CO-air on platinum

NASA Technical Reports Server (NTRS)

Sinha, N.; Bruno, C.; Bracco, F. V.

1985-01-01

The light off transient of catalytic combustion of lean CO-air mixtures in a platinum coated channel of a honeycomb monolith is studied with a model that resolves transient radial and axial gradients in both the gas and the solid. For the conditions studied it is concluded that: the initial heat release occurs near the entrance at the gas-solid interface and is controlled by heterogeneous reactions; large spatial and temporal temperature gradients occur in the solid near the entrance controlled mostly by the availability of fuel; the temperature of the solid near the entrance achieves almost its steady state value before significant heating of the back; heterogeneous reactions and the gas heated up front and flowing downstream heat the back of the solid; the overall transient time is controlled by the thermal inertia of the solid and by forced convection; radiation significantly influences both transient and steady state particularly near the entrance; the oxidation of CO occurs mostly on the catalyst and becomes diffusion controlled soon into the transient.

Electrochemical Stability of Li 10GeP 2S 12 and Li 7La 3Zr 2O 12 Solid Electrolytes

DOE PAGES

Han, Fudong; Zhu, Yizhou; He, Xingfeng; ...

2016-01-21

The electrochemical stability window of solid electrolyte is overestimated by the conventional experimental method using a Li/electrolyte/inert metal semiblocking electrode because of the limited contact area between solid electrolyte and inert metal. Since the battery is cycled in the overestimated stability window, the decomposition of the solid electrolyte at the interfaces occurs but has been ignored as a cause for high interfacial resistances in previous studies, limiting the performance improvement of the bulk-type solid-state battery despite the decades of research efforts. Thus, there is an urgent need to identify the intrinsic stability window of the solid electrolyte. The thermodynamic electrochemicalmore » stability window of solid electrolytes is calculated using first principles computation methods, and an experimental method is developed to measure the intrinsic electrochemical stability window of solid electrolytes using a Li/electrolyte/electrolyte-carbon cell. The most promising solid electrolytes, Li10GeP2S12 and cubic Li-garnet Li7La3Zr2O12, are chosen as the model materials for sulfide and oxide solid electrolytes, respectively. The results provide valuable insights to address the most challenging problems of the interfacial stability and resistance in high-performance solid-state batteries.« less

Solid oxide fuel cells fueled with reducible oxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chuang, Steven S.; Fan, Liang Shih

A direct-electrochemical-oxidation fuel cell for generating electrical energy includes a cathode provided with an electrochemical-reduction catalyst that promotes formation of oxygen ions from an oxygen-containing source at the cathode, a solid-state reduced metal, a solid-state anode provided with an electrochemical-oxidation catalyst that promotes direct electrochemical oxidation of the solid-state reduced metal in the presence of the oxygen ions to produce electrical energy, and an electrolyte disposed to transmit the oxygen ions from the cathode to the solid-state anode. A method of operating a solid oxide fuel cell includes providing a direct-electrochemical-oxidation fuel cell comprising a solid-state reduced metal, oxidizing themore » solid-state reduced metal in the presence of oxygen ions through direct-electrochemical-oxidation to obtain a solid-state reducible metal oxide, and reducing the solid-state reducible metal oxide to obtain the solid-state reduced metal.« less

The effect of gas double-dynamic on mass distribution in solid-state fermentation.

PubMed

Chen, Hong-Zhang; Zhao, Zhi-Min; Li, Hong-Qiang

2014-05-10

The mass distribution regularity in substrate of solid-state fermentation (SSF) has rarely been reported due to the heterogeneity of solid medium and the lack of suitable instrument and method, which limited the comprehensive analysis and enhancement of the SSF performance. In this work, the distributions of water, biomass, and fermentation product in different medium depths of SSF were determined using near-infrared spectroscopy (NIRS) and the developed models. Based on the mass distribution regularity, the effects of gas double-dynamic on heat transfer, microbial growth and metabolism, and product distribution gradient were systematically investigated. Results indicated that the maximum temperature of substrate and the maximum carbon dioxide evolution rate (CER) were 39.5°C and 2.48mg/(hg) under static aeration solid-state fermentation (SASSF) and 33.9°C and 5.38mg/(hg) under gas double-dynamic solid-state fermentation (GDSSF), respectively, with the environmental temperature for fermentation of 30±1°C. The fermentation production (cellulase activity) ratios of the upper, middle, and lower levels were 1:0.90:0.78 at seventh day under SASSF and 1:0.95:0.89 at fifth day under GDSSF. Therefore, combined with NIRS analysis, gas double-dynamic could effectively strengthen the solid-state fermentation performance due to the enhancement of heat transfer, the stimulation of microbial metabolism and the increase of the homogeneity of fermentation products. Copyright © 2014 Elsevier Inc. All rights reserved.

Effects of rotational states on the c / a ratio in solid hydrogens

DOE PAGES

Strzhemechny, Mikhail A.; Hemley, Russell J.

2015-04-08

We propose an approach to the problem of lattice distortions at low temperatures and ambient pressure in the solid hydrogens in their rotational ground states that explicitly accounts for the molecular nature of the constituent particles. The model is based on the idea that the second-order rotation-related correction to the ground-state energy depends on the lattice parameters. The calculated ground-state rotation-related contributions, δ gs = c/a–(8/3) 1/2, are negative for all species, amounting to about –1.5×10 –5 for H 2 and D 2, whereas for HD this contribution is about –0.6×10 –3, which is roughly 50 times larger. This substantialmore » difference stems from the fact that the rotational dynamics in the homonuclear solids and in HD differ appreciably. Furthermore, the approach can be generalized to high pressures.« less

Tight-Binding Description of Impurity States in Semiconductors

ERIC Educational Resources Information Center

Dominguez-Adame, F.

2012-01-01

Introductory textbooks in solid state physics usually present the hydrogenic impurity model to calculate the energy of carriers bound to donors or acceptors in semiconductors. This model treats the pure semiconductor as a homogeneous medium and the impurity is represented as a fixed point charge. This approach is only valid for shallow impurities…

Rotational symmetry breaking toward a string-valence bond solid phase in frustrated J1 -J2 transverse field Ising model

NASA Astrophysics Data System (ADS)

Sadrzadeh, M.; Langari, A.

2018-06-01

We study the effect of quantum fluctuations by means of a transverse magnetic field (Γ) on the highly degenerate ground state of antiferromagnetic J1 -J2 Ising model on the square lattice, at the limit J2 /J1 = 0.5 . We show that harmonic quantum fluctuations based on single spin flips can not lift such degeneracy, however an-harmonic quantum fluctuations based on multi spin cluster flip excitations lift the degeneracy toward a unique ground state with string-valence bond solid (VBS) nature. A cluster operator formalism has been implemented to incorporate an-harmonic quantum fluctuations. We show that cluster-type excitations of the model lead not only to lower the excitation energy compared with a single-spin flip but also to lift the extensive degeneracy in favor of a string-VBS state, which breaks lattice rotational symmetry with only two fold degeneracy. The tendency toward the broken symmetry state is justified by numerical exact diagonalization. Moreover, we introduce a map to find the relation between the present model on the checkerboard and square lattices.

Design Through Manufacturing: The Solid Model - Finite Element Analysis Interface

NASA Technical Reports Server (NTRS)

Rubin, Carol

2003-01-01

State-of-the-art computer aided design (CAD) presently affords engineers the opportunity to create solid models of machine parts which reflect every detail of the finished product. Ideally, these models should fulfill two very important functions: (1) they must provide numerical control information for automated manufacturing of precision parts, and (2) they must enable analysts to easily evaluate the stress levels (using finite element analysis - FEA) for all structurally significant parts used in space missions. Today's state-of-the-art CAD programs perform function (1) very well, providing an excellent model for precision manufacturing. But they do not provide a straightforward and simple means of automating the translation from CAD to FEA models, especially for aircraft-type structures. The research performed during the fellowship period investigated the transition process from the solid CAD model to the FEA stress analysis model with the final goal of creating an automatic interface between the two. During the period of the fellowship a detailed multi-year program for the development of such an interface was created. The ultimate goal of this program will be the development of a fully parameterized automatic ProE/FEA translator for parts and assemblies, with the incorporation of data base management into the solution, and ultimately including computational fluid dynamics and thermal modeling in the interface.

Non-Faradaic Li + Migration and Chemical Coordination across Solid-State Battery Interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gittleson, Forrest S.; El Gabaly, Farid

Efficient and reversible charge transfer is essential to realizing high-performance solid-state batteries. Efforts to enhance charge transfer at critical electrode–electrolyte interfaces have proven successful, yet interfacial chemistry and its impact on cell function remains poorly understood. Using X-ray photoelectron spectroscopy combined with electrochemical techniques, we elucidate chemical coordination near the LiCoO 2–LIPON interface, providing experimental validation of space-charge separation. Space-charge layers, defined by local enrichment and depletion of charges, have previously been theorized and modeled, but the unique chemistry of solid-state battery interfaces is now revealed. Here we highlight the non-Faradaic migration of Li+ ions from the electrode to themore » electrolyte, which reduces reversible cathodic capacity by ~15%. Inserting a thin, ion-conducting LiNbO 3 interlayer between the electrode and electrolyte, however, can reduce space-charge separation, mitigate the loss of Li+ from LiCoO 2, and return cathodic capacity to its theoretical value. This work illustrates the importance of interfacial chemistry in understanding and improving solid-state batteries.« less

An unstructured mathematical model for growth of Pleurotus ostreatus on lignocellulosic material in solid-state fermentation systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarikaya, A.; Ladisch, M.R.

1997-01-01

Inedible plant material, generated in a Controlled Ecological Life Support System (CELSS), should be recycled preferably by bioregenerative methods that utilize enzymes or micro-organisms. This material consists of hemicellulose, cellulose, and lignin with the lignin fraction representing a recalcitrant component that is not readily treated by enzymatic methods. Consequently, the white-rot fungus, Pleurotus ostreatus, is attractive since it effectively degrades lignin and produces edible mushrooms. This work describes an unstructured model for the growth of P. ostreatus in a solid-state fermentation system using lignocellulosic plant materials from Brassica napus (rapeseed) as a substrate at three different particle sizes. A logisticmore » function model based on area was found to fit the surface growth of the mycelium on the solid substrate with respect to time, whereas a model based on diameter, alone, did not fit the data as well. The difference between the two measures of growth was also evident for mycelial growth in a bioreactor designed to facilitate a slow flowrate of air through the 1.5 cm thick mat of lignocellulosic biomass particles. The result is consistent with the concept of competition of the mycelium for the substrate that surrounds it, rather than just substrate that is immediately available to single cells. This approach provides a quantitative measure of P. ostreatus growth on lignocellulosic biomass in a solid-state fermentation system. The experimental data show that the best growth is obtained for the largest particles (1 cm) of the lignocellulosic substrate. 13 refs., 6 figs., 2 tabs.« less

High-Power Collective Charging of a Solid-State Quantum Battery

NASA Astrophysics Data System (ADS)

Ferraro, Dario; Campisi, Michele; Andolina, Gian Marcello; Pellegrini, Vittorio; Polini, Marco

2018-03-01

Quantum information theorems state that it is possible to exploit collective quantum resources to greatly enhance the charging power of quantum batteries (QBs) made of many identical elementary units. We here present and solve a model of a QB that can be engineered in solid-state architectures. It consists of N two-level systems coupled to a single photonic mode in a cavity. We contrast this collective model ("Dicke QB"), whereby entanglement is genuinely created by the common photonic mode, to the one in which each two-level system is coupled to its own separate cavity mode ("Rabi QB"). By employing exact diagonalization, we demonstrate the emergence of a quantum advantage in the charging power of Dicke QBs, which scales like √{N } for N ≫1 .

Ne matrix spectra of the sym-C6Br3F3+ radical cation

USGS Publications Warehouse

Bondybey, V.E.; Sears, T.J.; Miller, T.A.; Vaughn, C.; English, J.H.; Shiley, R.S.

1981-01-01

The electronic absorption and laser excited, wavelength resolved fluorescence spectra of the title cation have been observed in solid Ne matrix and vibrationally analysed. The vibrational structure of the excited B2A2??? state shows close similarity to the parent compound. The X2E??? ground state structure is strongly perturbed and irregular owing to a large Jahn-Teller distortion. The data are analysed in terms of a recently developed, sophisticated multimode Jahn-Teller theoretical model. We have generated the sym-C6Br3F3+ cations in solid Ne matrix and obtained their wavelength resolved emission and absorption spectra. T ground electronic X2E??? state exhibits an irregular and strongly perturbed vibrational structure, which can be successfully modeled using sophisticated multimode Jahn-Teller theory. ?? 1981.

TU-FG-209-09: Mathematical Estimation and Experimental Measurement of Patient Free-In-Air Skin Entrance Exposure During a Panoramic Dental X-Ray Procedure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Errico, A; Behrman, R; Li, B

Purpose: To develop a simple mathematical model for estimating the patient free-in-air skin entrance exposure (SEE) during a panoramic dental x-ray that does not require the use of a head phantom. This eliminates issues associated with phantom centering and the mounting of a detector on the phantom for routine QC testing. Methods: We used a Sirona Orthophos XG panoramic radiographic unit and a Radcal Accu-Gold system for this study. A solid state detector was attached over the slit of the Orthophos’ sensor with the help of a custom-built jig. A single measurement of the free-in-air exposure at this position wasmore » taken over a full panoramic scan. A mathematical model for estimating the SEE was developed based upon this measurement, the system geometry, x-ray field beam width, and x-ray sweep angle. To validate the model, patient geometry was simulated by a 16 cm diameter PMMA CTDI phantom centered at the machine’s isocenter. Measurements taken on the phantom’s surface were made using a solid state detector with lead backing, an ion chamber, and the ion chamber with the phantom wrapped in lead to mitigate backscatter. Measurements were taken near the start position of the tube and at 90 degrees from the start position. Results: Using the solid state detector, the average SEE was 23.5+/−0.02 mR and 55.5+/−0.08 mR at 64 kVp and 73 kVp, respectively. With the lead-wrapping, the measurements from the ion chamber matched those of the solid state detector to within 0.1%. Preliminary results gave the difference between the mathematical model and the phantom measurements to be approximately 5% at both kVps. Conclusion: Reasonable estimates of patient SEE for panoramic dental radiography can be made using a simple mathematical model without the need for a head phantom.« less

The potential for the indirect crystal structure verification of methyl glycosides based on acetates' parent structures: GIPAW and solid-state NMR approaches

NASA Astrophysics Data System (ADS)

Szeleszczuk, Łukasz; Gubica, Tomasz; Zimniak, Andrzej; Pisklak, Dariusz M.; Dąbrowska, Kinga; Cyrański, Michał K.; Kańska, Marianna

2017-10-01

A convenient method for the indirect crystal structure verification of methyl glycosides was demonstrated. Single-crystal X-ray diffraction structures for methyl glycoside acetates were deacetylated and subsequently subjected to DFT calculations under periodic boundary conditions. Solid-state NMR spectroscopy served as a guide for calculations. A high level of accuracy of the modelled crystal structures of methyl glycosides was confirmed by comparison with published results of neutron diffraction study using RMSD method.

Electron capture into large-l Rydberg states of multiply charged ions escaping from solid surfaces

NASA Astrophysics Data System (ADS)

Nedeljković, N.; Nedeljković, Lj.; Mirković, M.

2003-07-01

We have investigated the electron capture into large-l Rydberg states of multiply charged ionic projectiles (e.g., the core charges Z=6, 7, and 8) escaping solid surfaces with intermediate velocities (v≈1 a.u.) in the normal emergence geometry. A model of the nonresonant electron capture from the solid conduction band into the moving large angular-momentum Rydberg states of the ions is developed through a generalization of our results obtained previously for the low-l cases (l=0, 1, and 2). The model is based on the two-wave-function dynamics of the Demkov-Ostrovskii type. The electron exchange process is described by a mixed flux through a moving plane (“Firsov plane”), placed between the solid surface and the ionic projectile. Due to low eccentricities of the large-l Rydberg systems, the mixed flux must be evaluated through the whole Firsov plane. It is for this purpose that a suitable asymptotic method is developed. For intermediate ionic velocities and for all relevant values of the principal quantum number n≈Z, the population probability Pnl is obtained as a nonlinear l distribution. The theoretical predictions concerning the ions S VI, Cl VII, and Ar VIII are compared with the available results of the beam-foil experiments.

Solid-state proton conductors

NASA Astrophysics Data System (ADS)

Jewulski, J. R.; Osif, T. L.; Remick, R. J.

1990-12-01

The purpose of this program was to survey the field of solid-state proton conductors (SSPC), identify conductors that could be used to develop solid-state fuel cells suitable for use with coal derived fuel gases, and begin the experimental research required for the development of these fuel cells. This document covers the following topics: the history of developments and current status of the SSPC, including a review of proton conducting electrolyte structures, the current status of the medium temperature SSPC development, electrodes for moderate temperature (SSPC) fuel cell, basic material and measurement techniques applicable for SSPC development, modeling, and optimization studies. Correlation and optimization studies are described which include correlation studies on proton conduction and oxide cathode optimization for the SSPC fuel cell. Experiments with the SSPC fuel cells are presented which include the fabrication of the electrolyte disks, apparatus for conducting measurements, the strontium-cerium based electrolyte, the barium-cerium based electrolyte with solid foil electrodes, the barium-cerium based electrolyte with porous electrodes, and conduction mechanisms.

Alfven seismic vibrations of crustal solid-state plasma in quaking paramagnetic neutron star

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bastrukov, S.; Xu, R.-X.; Molodtsova, I.

2010-11-15

Magneto-solid-mechanical model of two-component, core-crust, paramagnetic neutron star responding to quake-induced perturbation by differentially rotational, torsional, oscillations of crustal electron-nuclear solid-state plasma about axis of magnetic field frozen in the immobile paramagnetic core is developed. Particular attention is given to the node-free torsional crust-against-core vibrations under combined action of Lorentz magnetic and Hooke's elastic forces; the damping is attributed to Newtonian force of shear viscose stresses in crustal solid-state plasma. The spectral formulas for the frequency and lifetime of this toroidal mode are derived in analytic form and discussed in the context of quasiperiodic oscillations of the x-ray outburst fluxmore » from quaking magnetars. The application of obtained theoretical spectra to modal analysis of available data on frequencies of oscillating outburst emission suggests that detected variability is the manifestation of crustal Alfven's seismic vibrations restored by Lorentz force of magnetic field stresses.« less

Prediction of Sublimation Pressures of Low Volatility Solids

NASA Astrophysics Data System (ADS)

Drake, Bruce Douglas

Sublimation pressures are required for solid-vapor phase equilibrium models in design of processes such as supercritical fluid extraction, sublimation purification and vapor epitaxy. The objective of this work is to identify and compare alternative methods for predicting sublimation pressures. A bibliography of recent sublimation data is included. Corresponding states methods based on the triple point (rather than critical point) are examined. A modified Trouton's rule is the preferred method for estimating triple point pressure in the absence of any sublimation data. Only boiling and melting temperatures are required. Typical error in log_{10} P _{rm triple} is 0.3. For lower temperature estimates, the slope of the sublimation curve is predicted by a correlation based on molar volume. Typical error is 10% of slope. Molecular dynamics methods for surface modeling are tested as estimators of vapor pressure. The time constants of the vapor and solid phases are too different to allow the vapor to come to thermal equilibrium with the solid. The method shows no advantages in prediction of sublimation pressure but provides insight into appropriate models and experimental methods for sublimation. Density-dependent augmented van der Waals equations of state based on hard-sphere distribution functions are examined. The perturbation term is almost linear and is well fit by a simple quadratic. Use of the equation provides reasonable fitting of sublimation pressures from one data point. Order-of-magnitude estimation is possible from melting temperature and solid molar volume. The inverse -12 fluid is used to develop an additional equation of state. Sublimation pressure results, including quality of pressure predictions, are similar to the hard-sphere results. Three-body (Axilrod -Teller) interactions are used to improve results.

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass

NASA Astrophysics Data System (ADS)

Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caër, Gérard

2013-06-01

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant CQ ∝ |Vzz| and the asymmetry parameter ηQ that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass.

PubMed

Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caër, Gérard

2013-06-26

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant C(Q) is proportional to |V(zz)| and the asymmetry parameter η(Q) that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

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

PubMed

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.

Some remarks on the early evolution of Enceladus

NASA Astrophysics Data System (ADS)

Czechowski, Leszek

2014-12-01

Thermal history of Enceladus is investigated from the beginning of accretion to formation of its core (~400 My). We consider model with solid state convection (in a solid layer) as well as liquid state convection (in molten parts of the satellite). The numerical model of convection uses full conservative finite difference method. The roles of two modes of convection are considered using the parameterized theory of convection. The following heat sources are included: short lived and long lived radioactive isotopes, accretion, serpentinization, and phase changes. Heat transfer processes are: conduction, solid state convection, and liquid state convection. It is found that core formation was completed only when liquid state convection had slowed down. Eventually, the porous core with pores filled with water was formed. Recent data concerning gravity field of Enceladus confirm low density of the core. We investigated also thermal history for different values of the following parameters: time of beginning of accretion tini, duration of accretion tacr, viscosity of ice close to the melting point ηm, activation energy in formula for viscosity E, thermal conductivity of silicate component ksil, ammonia content XNH3, and energy of serpentinization cserp. All these parameters are important for evolution, but not dramatic differences are found for realistic values. Moreover, the hypothesis of proto-Enceladus (stating that initially Enceladus was substantially larger) is considered and thermal history of such body is calculated. The last subject is the Mimas-Enceladus paradox. Comparison of thermal models of Mimas and Enceladus indicates that period favorable for 'excited path of evolution' was significantly shorter for Mimas than for Enceladus.

An Alternative to the Ionic Model

ERIC Educational Resources Information Center

Sanderson, R. T.

1975-01-01

Describes the "coordinated polymeric model," which yields more accurate energy calculations than the "ionic model" for compounds which exhibit considerable covalency. The dichotomy between ionic and covalent bonding is thus largely broken down for solids which are nonmolecular in the crystalline state. (MLH)

First-Principles Study of Charge Diffusion between Proximate Solid-State Qubits and Its Implications on Sensor Applications

NASA Astrophysics Data System (ADS)

Chou, Jyh-Pin; Bodrog, Zoltán; Gali, Adam

2018-03-01

Solid-state qubits from paramagnetic point defects in solids are promising platforms to realize quantum networks and novel nanoscale sensors. Recent advances in materials engineering make it possible to create proximate qubits in solids that might interact with each other, leading to electron spin or charge fluctuation. Here we develop a method to calculate the tunneling-mediated charge diffusion between point defects from first principles and apply it to nitrogen-vacancy (NV) qubits in diamond. The calculated tunneling rates are in quantitative agreement with previous experimental data. Our results suggest that proximate neutral and negatively charged NV defect pairs can form a NV-NV molecule. A tunneling-mediated model for the source of decoherence of the near-surface NV qubits is developed based on our findings on the interacting qubits in diamond.

Silicon nitride equation of state

NASA Astrophysics Data System (ADS)

Brown, Robert C.; Swaminathan, Pazhayannur K.

2017-01-01

This report presents the development of a global, multi-phase equation of state (EOS) for the ceramic silicon nitride (Si3N4).1 Structural forms include amorphous silicon nitride normally used as a thin film and three crystalline polymorphs. Crystalline phases include hexagonal α-Si3N4, hexagonal β-Si3N4, and the cubic spinel c-Si3N4. Decomposition at about 1900 °C results in a liquid silicon phase and gas phase products such as molecular nitrogen, atomic nitrogen, and atomic silicon. The silicon nitride EOS was developed using EOSPro which is a new and extended version of the PANDA II code. Both codes are valuable tools and have been used successfully for a variety of material classes. Both PANDA II and EOSPro can generate a tabular EOS that can be used in conjunction with hydrocodes. The paper describes the development efforts for the component solid phases and presents results obtained using the EOSPro phase transition model to investigate the solid-solid phase transitions in relation to the available shock data that have indicated a complex and slow time dependent phase change to the c-Si3N4 phase. Furthermore, the EOSPro mixture model is used to develop a model for the decomposition products; however, the need for a kinetic approach is suggested to combine with the single component solid models to simulate and further investigate the global phase coexistences.

Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles.

PubMed

Mirzaeinia, Ali; Feyzi, Farzaneh; Hashemianzadeh, Seyed Majid

2017-12-07

Simple and accurate expressions are presented for the equation of state (EOS) and absolute Helmholtz free energy of a system composed of simple atomic particles interacting through the repulsive Lennard-Jones potential model in the fluid and solid phases. The introduced EOS has 17 and 22 coefficients for fluid and solid phases, respectively, which are regressed to the Monte Carlo (MC) simulation data over the reduced temperature range of 0.6≤T * ≤6.0 and the packing fraction range of 0.1 ≤ η ≤ 0.72. The average absolute relative percent deviation in fitting the EOS parameters to the MC data is 0.06 and 0.14 for the fluid and solid phases, respectively. The thermodynamic integration method is used to calculate the free energy using the MC simulation results. The Helmholtz free energy of the ideal gas is employed as the reference state for the fluid phase. For the solid phase, the values of the free energy at the reduced density equivalent to the close-packed of a hard sphere are used as the reference state. To check the validity of the predicted values of the Helmholtz free energy, the Widom particle insertion method and the Einstein crystal technique of Frenkel and Ladd are employed. The results obtained from the MC simulation approaches are well agreed to the EOS results, which show that the proposed model can reliably be utilized in the framework of thermodynamic theories.

Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles

NASA Astrophysics Data System (ADS)

Mirzaeinia, Ali; Feyzi, Farzaneh; Hashemianzadeh, Seyed Majid

2017-12-01

Simple and accurate expressions are presented for the equation of state (EOS) and absolute Helmholtz free energy of a system composed of simple atomic particles interacting through the repulsive Lennard-Jones potential model in the fluid and solid phases. The introduced EOS has 17 and 22 coefficients for fluid and solid phases, respectively, which are regressed to the Monte Carlo (MC) simulation data over the reduced temperature range of 0.6 ≤T*≤6.0 and the packing fraction range of 0.1 ≤ η ≤ 0.72. The average absolute relative percent deviation in fitting the EOS parameters to the MC data is 0.06 and 0.14 for the fluid and solid phases, respectively. The thermodynamic integration method is used to calculate the free energy using the MC simulation results. The Helmholtz free energy of the ideal gas is employed as the reference state for the fluid phase. For the solid phase, the values of the free energy at the reduced density equivalent to the close-packed of a hard sphere are used as the reference state. To check the validity of the predicted values of the Helmholtz free energy, the Widom particle insertion method and the Einstein crystal technique of Frenkel and Ladd are employed. The results obtained from the MC simulation approaches are well agreed to the EOS results, which show that the proposed model can reliably be utilized in the framework of thermodynamic theories.

A Computational Approach to Modeling Magma Ocean Evolution in 2-D and 3-D

NASA Astrophysics Data System (ADS)

Tackley, P. J.; Louro Lourenço, D. J.; Fomin, I.

2017-12-01

Models of magma ocean evolution have typically been performed in 1-D (e.g. Abe, PEPI 1997; Solomatov and Stevenson, JGR 1993; Elkins-Tanton EPSL 2008). However, 1-D models may miss important aspects of the process, in particular the possible development of solid-state convection before the magma ocean has completely crystallised, and possible large-scale overturn driven by thermal and/or compositional gradients. On the other hand, fully resolving magma ocean evolution in 2-D or 3-D would be extremely challenging due to the small time-scales and length-scales associated with turbulent convection in the magma and the extreme viscosity contrast between regions of high melt fraction and regions of low melt fraction, which are separated by a rheological threshold associated with the solid forming an interconnected matrix. Here, an intermediate approach to treat these has been implemented within the framework of the mantle convection code StagYY (Tackley, PEPI 2008). The basic approach is to resolve processes that occur in the mostly solid state (i.e. below the rheological threshold) while parameterising processes that occur in the mostly liquid state, based largely on the works of Y. Abe. Thus, turbulent convection in magma-rich regions is treated using an effective thermal conductivity based on mixing-length theory, and segregation of solid and liquid is treated using Darcy's law for low melt fractions or crystal settling (offset by vigorous convection) for high melt fractions. At the outer surface a combined radiative-conductive heat balance is implemented, including the temperature drop over a very thin ( cm) thermal boundary layer and reduction of radiative heat loss by an atmosphere. Key to the whole process is petrology: the coexisting compositions of magma and solid under various conditions including possible fractionation, and for this different approaches have been parameterised ranging from a simple basalt-harzburgite parameterisation to a bi-eutectic lower mantle melting model based on ab initio and laboratory experiments.

A computational approach to modelling magma ocean evolution in 2-D and 3-D

NASA Astrophysics Data System (ADS)

Tackley, Paul; Lourenco, Diogo; Fomin, Ilya

2017-04-01

Models of magma ocean evolution have typically been performed in 1-D (e.g. Abe, PEPI 1997; Solomatov and Stevenson, JGR 1993; Elkins-Tanton EPSL 2008). However, 1-D models may miss important aspects of the process, in particular the possible development of solid-state convection before the magma ocean has completely crystallised, and possible large-scale overturn driven by thermal and/or compositional gradients. On the other hand, fully resolving magma ocean evolution in 2-D or 3-D would be extremely challenging due to the small time-scales and length-scales associated with turbulent convection in the magma and the extreme viscosity contrast between regions of high melt fraction and regions of low melt fraction, which are separated by a rheological threshold associated with the solid forming an interconnected matrix. Here, an intermediate approach to treat these has been implemented within the framework of the mantle convection code StagYY (Tackley, PEPI 2008). The basic approach is to resolve processes that occur in the mostly solid state (i.e. below the rheological threshold) while parameterising processes that occur in the mostly liquid state, based largely on the works of Y. Abe. Thus, turbulent convection in magma-rich regions is treated using an effective thermal conductivity based on mixing-length theory, and segregation of solid and liquid is treated using Darcy's law for low melt fractions or crystal settling (offset by vigorous convection) for high melt fractions. At the outer surface a combined radiative-conductive heat balance is implemented, including the temperature drop over a very thin ( cm) thermal boundary layer and reduction of radiative heat loss by an atmosphere. Key to the whole process is petrology: the coexisting compositions of magma and solid under various conditions including possible fractionation, and for this different approaches have been parameterised ranging from a simple basalt-harzburgite parameterisation to a bi-eutectic lower mantle melting model based on ab initio and laboratory experiments.

Dry-thermophilic anaerobic digestion of organic fraction of municipal solid waste: methane production modeling.

PubMed

Fdez-Güelfo, L A; Alvarez-Gallego, C; Sales, D; García, L I Romero

2012-03-01

The influence of particle size and organic matter content of organic fraction of municipal solid waste (OFMSW) in the overall kinetics of dry (30% total solids) thermophilic (55°C) anaerobic digestion have been studied in a semi-continuous stirred tank reactor (SSTR). Two types of wastes were used: synthetic OFMSW (average particle size of 1mm; 0.71 g Volatile Solids/g waste), and OFMSW coming from a composting full scale plant (average particle size of 30 mm; 0.16 g Volatile Solids/g waste). A modification of a widely-validated product-generation kinetic model has been proposed. Results obtained from the modified-model parameterization at steady-state (that include new kinetic parameters as K, Y(pMAX) and θ(MIN)) indicate that the features of the feedstock strongly influence the kinetics of the process. The overall specific growth rate of microorganisms (μ(max)) with synthetic OFMSW is 43% higher compared to OFMSW coming from a composting full scale plant: 0.238 d(-1) (K=1.391 d(-1); Y(pMAX)=1.167 L CH(4)/gDOC(c); θ(MIN)=7.924 days) vs. 0.135 d(-1) (K=1.282 d(-1); Y(pMAX)=1.150 L CH(4)/gDOC(c); θ(MIN)=9.997 days) respectively. Finally, it could be emphasized that the validation of proposed modified-model has been performed successfully by means of the simulation of non-steady state data for the different SRTs tested with each waste. Copyright © 2011 Elsevier Ltd. All rights reserved.

Ionization potential depression in an atomic-solid-plasma picture

NASA Astrophysics Data System (ADS)

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.

Three-Dimensional Modeling of Flow and Thermochemical Behavior in a Blast Furnace

NASA Astrophysics Data System (ADS)

Shen, Yansong; Guo, Baoyu; Chew, Sheng; Austin, Peter; Yu, Aibing

2015-02-01

An ironmaking blast furnace (BF) is a complex high-temperature moving bed reactor involving counter-, co- and cross-current flows of gas, liquid and solid, coupled with heat and mass exchange and chemical reactions. Two-dimensional (2D) models were widely used for understanding its internal state in the past. In this paper, a three-dimensional (3D) CFX-based mathematical model is developed for describing the internal state of a BF in terms of multiphase flow and the related thermochemical behavior, as well as process indicators. This model considers the intense interactions between gas, solid and liquid phases, and also their competition for the space. The model is applied to a BF covering from the burden surface at the top to the liquid surface in the hearth, where the raceway cavity is considered explicitly. The results show that the key in-furnace phenomena such as flow/temperature patterns and component distributions of solid, gas and liquid phases can be described and characterized in different regions inside the BF, including the gas and liquids flow circumferentially over the 3D raceway surface. The in-furnace distributions of key performance indicators such as reduction degree and gas utilization can also be predicted. This model offers a cost-effective tool to understand and control the complex BF flow and performance.

The effect of volume phase changes, mass transport, sunlight penetration, and densification on the thermal regime of icy regoliths

NASA Technical Reports Server (NTRS)

Fanale, Fraser P.; Salvail, James R.; Matson, Dennis L.; Brown, Robert H.

1990-01-01

The present quantitative modeling of convective, condensational, and sublimational effects on porous ice crust volumes subjected to solar radiation encompasses the effect of such insolation's penetration of visible bandpass-translucent light, but opaque to the IR bandpass. Quasi-steady-state temperatures, H2O mass fluxes, and ice mass-density change rates are computed as functions of time of day and ice depth. When the effects of latent heat and mass transport are included in the model, the enhancement of near-surface temperature due to the 'solid-state greenhouse effect' is substantially diminished. When latent heat, mass transport, and densification effects are considered, however, a significant solid-state greenhouse effect is shown to be compatible with both morphological evidence for high crust strengths and icy shell decoupling from the lithosphere.

Coordinated garbage collection for raid array of solid state disks

DOEpatents

Dillow, David A; Ki, Youngjae; Oral, Hakki S; Shipman, Galen M; Wang, Feiyi

2014-04-29

An optimized redundant array of solid state devices may include an array of one or more optimized solid-state devices and a controller coupled to the solid-state devices for managing the solid-state devices. The controller may be configured to globally coordinate the garbage collection activities of each of said optimized solid-state devices, for instance, to minimize the degraded performance time and increase the optimal performance time of the entire array of devices.

Discharge, Relaxation, and Charge Model for the Lithium Trivanadate Electrode: Reactions, Phase Change, and Transport

DOE PAGES

Brady, Nicholas W.; Zhang, Qing; Knehr, K. W.; ...

2016-10-26

The electrochemical behavior of lithium trivanadate (LiV 3O 8) during lithiation, delithiation, and voltage recovery experiments is simulated using a crystal-scale model that accounts for solid-state diffusion, charge-transfer kinetics, and phase transformations. The kinetic expression for phase change was modeled using an approach inspired by the Avrami formulation for nucleation and growth. Numerical results indicate that the solid-state diffusion coefficient of lithium in LiV 3O 8 is ~ 10 -13 cm 2 s -1 and the equilibrium compositions in the two phase region (~2.5 V) are Li 2.5V 3O 8:Li 4V 3O 8. Agreement between the simulated and experimental resultsmore » is excellent. Relative to the lithiation curves, the experimental delithiation curves show significantly less overpotential and at low levels of lithiation (end of charge). Simulations are only able to capture this result by assuming that the solid-state mass-transfer resistance is less during delithiation. The proposed rationale for this difference is that the (100) face is inactive during lithiation, but active during delithiation. Finally, by assuming non-instantaneous phase-change kinetics, estimates are made for the overpotential due to imperfect phase change (supersaturation).« less

Direct comparison of low- and mid-frequency Raman spectroscopy for quantitative solid-state pharmaceutical analysis.

PubMed

Lipiäinen, Tiina; Fraser-Miller, Sara J; Gordon, Keith C; Strachan, Clare J

2018-02-05

This study considers the potential of low-frequency (terahertz) Raman spectroscopy in the quantitative analysis of ternary mixtures of solid-state forms. Direct comparison between low-frequency and mid-frequency spectral regions for quantitative analysis of crystal form mixtures, without confounding sampling and instrumental variations, is reported for the first time. Piroxicam was used as a model drug, and the low-frequency spectra of piroxicam forms β, α2 and monohydrate are presented for the first time. These forms show clear spectral differences in both the low- and mid-frequency regions. Both spectral regions provided quantitative models suitable for predicting the mixture compositions using partial least squares regression (PLSR), but the low-frequency data gave better models, based on lower errors of prediction (2.7, 3.1 and 3.2% root-mean-square errors of prediction [RMSEP] values for the β, α2 and monohydrate forms, respectively) than the mid-frequency data (6.3, 5.4 and 4.8%, for the β, α2 and monohydrate forms, respectively). The better performance of low-frequency Raman analysis was attributed to larger spectral differences between the solid-state forms, combined with a higher signal-to-noise ratio. Copyright © 2017 Elsevier B.V. All rights reserved.

Modeling the effect of heatsink performance in high-peak-power laser-diode-bar pump sources for solid-state lasers 011 011

DOE Office of Scientific and Technical Information (OSTI.GOV)

Honea, E.C., LLNL

We derive approximate expressions for transient output power and wavelength chirp of high- peak-power laser-diode bars assuming one-dimensional heat flow and linear temperature dependences for chirp and efficiency. The model is derived for pulse durations, 10 < {tau} < 1000 ps, typically used for diode-pumped solid-state lasers and is in good agreement with experimental data for Si heatsink mounted 940 nm laser-diode bars operating at 100 W/cm. The analytic expressions are more flexible and easily used than the results of operating point dependent numerical modeling. In addition, the analytic expressions used here can be integrated to describe the energy permore » unit wavelength for a given pulse duration, initial emission bandwidth and heatsink material. We find that the figure-of-merit for a heatsink material in this application is ({rho}C{sub p}K) where {rho}C{sub p} is the volumetric heat capacity and K is the thermal conductivity. As an example of the utility of the derived expressions, we determine an effective absorption coefficient as a function of pump pulse duration for a diode-pumped solid-state laser utilizing Yb:Sr{sub 5}(PO{sub 4}){sub 3}F (Yb:S-FAP) as the gain medium.« less

Moisture and drug solid-state monitoring during a continuous drying process using empirical and mass balance models.

PubMed

Fonteyne, Margot; Gildemyn, Delphine; Peeters, Elisabeth; Mortier, Séverine Thérèse F C; Vercruysse, Jurgen; Gernaey, Krist V; Vervaet, Chris; Remon, Jean Paul; Nopens, Ingmar; De Beer, Thomas

2014-08-01

Classically, the end point detection during fluid bed drying has been performed using indirect parameters, such as the product temperature or the humidity of the outlet drying air. This paper aims at comparing those classic methods to both in-line moisture and solid-state determination by means of Process Analytical Technology (PAT) tools (Raman and NIR spectroscopy) and a mass balance approach. The six-segmented fluid bed drying system being part of a fully continuous from-powder-to-tablet production line (ConsiGma™-25) was used for this study. A theophylline:lactose:PVP (30:67.5:2.5) blend was chosen as model formulation. For the development of the NIR-based moisture determination model, 15 calibration experiments in the fluid bed dryer were performed. Six test experiments were conducted afterwards, and the product was monitored in-line with NIR and Raman spectroscopy during drying. The results (drying endpoint and residual moisture) obtained via the NIR-based moisture determination model, the classical approach by means of indirect parameters and the mass balance model were then compared. Our conclusion is that the PAT-based method is most suited for use in a production set-up. Secondly, the different size fractions of the dried granules obtained during different experiments (fines, yield and oversized granules) were compared separately, revealing differences in both solid state of theophylline and moisture content between the different granule size fractions. Copyright © 2014 Elsevier B.V. All rights reserved.

Thermodynamics of HMX Polymorphs and HMX/RDX Mixtures

DOE PAGES

Myint, Philip C.; Nichols, Albert L.

2016-12-09

In this paper, we present thermodynamic models for the five most commonly studied phases of the energetic material octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): liquid HMX and four solid polymorphs (α-, β-, γ-, and δ-HMX). We show results for the density, heat capacity, bulk modulus, and sound speed, as well as a phase diagram that illustrates the temperature and pressure regions over which the various HMX phases are most thermodynamically stable. The models are based on the same equation of state presented in our recently published paper [Myint et al., Ind. Eng. Chem. Res., 2016, 55, 2252] on another energetic material, hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Wemore » combine our HMX and RDX models together so that the equation of state can also be applied to liquid and solid mixtures of HMX/RDX. This allows us to generate an HMX/RDX phase diagram and calculate the enthalpy change associated with a few different kinds of phase transitions that these mixtures may undergo. Our paper is the first to present a single equation of state that is capable of modeling both pure HMX and HMX/RDX mixtures. A distinct feature of HMX is the strongly metastable nature of its polymorphs. This has caused some ambiguity in the literature regarding the thermodynamic stability of α-HMX. Finally, by examining possible arrangements for the relative order of the six different solid-solid transition (α–β, α–γ, α–δ, β–γ, β–δ, and γ–δ) temperatures, we conclude that α-HMX must be thermodynamically stable so that the HMX phase diagram must have an α phase region.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Myint, Philip C.; Nichols, Albert L.

In this paper, we present thermodynamic models for the five most commonly studied phases of the energetic material octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): liquid HMX and four solid polymorphs (α-, β-, γ-, and δ-HMX). We show results for the density, heat capacity, bulk modulus, and sound speed, as well as a phase diagram that illustrates the temperature and pressure regions over which the various HMX phases are most thermodynamically stable. The models are based on the same equation of state presented in our recently published paper [Myint et al., Ind. Eng. Chem. Res., 2016, 55, 2252] on another energetic material, hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Wemore » combine our HMX and RDX models together so that the equation of state can also be applied to liquid and solid mixtures of HMX/RDX. This allows us to generate an HMX/RDX phase diagram and calculate the enthalpy change associated with a few different kinds of phase transitions that these mixtures may undergo. Our paper is the first to present a single equation of state that is capable of modeling both pure HMX and HMX/RDX mixtures. A distinct feature of HMX is the strongly metastable nature of its polymorphs. This has caused some ambiguity in the literature regarding the thermodynamic stability of α-HMX. Finally, by examining possible arrangements for the relative order of the six different solid-solid transition (α–β, α–γ, α–δ, β–γ, β–δ, and γ–δ) temperatures, we conclude that α-HMX must be thermodynamically stable so that the HMX phase diagram must have an α phase region.« less

Solid-State Thermionic Power Generators: An Analytical Analysis in the Nonlinear Regime

NASA Astrophysics Data System (ADS)

Zebarjadi, M.

2017-07-01

Solid-state thermionic power generators are an alternative to thermoelectric modules. In this paper, we develop an analytical model to investigate the performance of these generators in the nonlinear regime. We identify dimensionless parameters determining their performance and provide measures to estimate an acceptable range of thermal and electrical resistances of thermionic generators. We find the relation between the optimum load resistance and the internal resistance and suggest guidelines for the design of thermionic power generators. Finally, we show that in the nonlinear regime, thermionic power generators can have efficiency values higher than the state-of-the-art thermoelectric modules.

Study of solid state photomultiplier

NASA Technical Reports Server (NTRS)

Hays, K. M.; Laviolette, R. A.

1987-01-01

Available solid state photomultiplier (SSPM) detectors were tested under low-background, low temperature conditions to determine the conditions producing optimal sensitivity in a space-based astronomy system such as a liquid cooled helium telescope in orbit. Detector temperatures varied between 6 and 9 K, with background flux ranging from 10 to the 13th power to less than 10 to the 6th power photons/square cm-s. Measured parameters included quantum efficiency, noise, dark current, and spectral response. Experimental data were reduced, analyzed, and combined with existing data to build the SSPM data base included herein. The results were compared to analytical models of SSPM performance where appropriate models existed. Analytical models presented here were developed to be as consistent with the data base as practicable. Significant differences between the theory and data are described. Some models were developed or updated as a result of this study.

Detection of drug active ingredients by chemometric processing of solid-state NMR spectrometry data -- the case of acetaminophen.

PubMed

Paradowska, Katarzyna; Jamróz, Marta Katarzyna; Kobyłka, Mariola; Gowin, Ewelina; Maczka, Paulina; Skibiński, Robert; Komsta, Łukasz

2012-01-01

This paper presents a preliminary study in building discriminant models from solid-state NMR spectrometry data to detect the presence of acetaminophen in over-the-counter pharmaceutical formulations. The dataset, containing 11 spectra of pure substances and 21 spectra of various formulations, was processed by partial least squares discriminant analysis (PLS-DA). The model found coped with the discrimination, and its quality parameters were acceptable. It was found that standard normal variate preprocessing had almost no influence on unsupervised investigation of the dataset. The influence of variable selection with the uninformative variable elimination by PLS method was studied, reducing the dataset from 7601 variables to around 300 informative variables, but not improving the model performance. The results showed the possibility to construct well-working PLS-DA models from such small datasets without a full experimental design.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Menikoff, Ralph

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 review of lithium and non-lithium based solid state batteries

NASA Astrophysics Data System (ADS)

Kim, Joo Gon; Son, Byungrak; Mukherjee, Santanu; Schuppert, Nicholas; Bates, Alex; Kwon, Osung; Choi, Moon Jong; Chung, Hyun Yeol; Park, Sam

2015-05-01

Conventional lithium-ion liquid-electrolyte batteries are widely used in portable electronic equipment such as laptop computers, cell phones, and electric vehicles; however, they have several drawbacks, including expensive sealing agents and inherent hazards of fire and leakages. All solid state batteries utilize solid state electrolytes to overcome the safety issues of liquid electrolytes. Drawbacks for all-solid state lithium-ion batteries include high resistance at ambient temperatures and design intricacies. This paper is a comprehensive review of all aspects of solid state batteries: their design, the materials used, and a detailed literature review of various important advances made in research. The paper exhaustively studies lithium based solid state batteries, as they are the most prevalent, but also considers non-lithium based systems. Non-lithium based solid state batteries are attaining widespread commercial applications, as are also lithium based polymeric solid state electrolytes. Tabular representations and schematic diagrams are provided to underscore the unique characteristics of solid state batteries and their capacity to occupy a niche in the alternative energy sector.

Transient Numerical Modeling of Catalytic Channels

NASA Technical Reports Server (NTRS)

Struk, Peter M.; Dietrich, Daniel L.; Miller, Fletcher J.; T'ien, James S.

2007-01-01

This paper presents a transient model of catalytic combustion suitable for isolated channels and monolith reactors. The model is a lumped two-phase (gas and solid) model where the gas phase is quasi-steady relative to the transient solid. Axial diffusion is neglected in the gas phase; lateral diffusion, however, is accounted for using transfer coefficients. The solid phase includes axial heat conduction and external heat loss due to convection and radiation. The combustion process utilizes detailed gas and surface reaction models. The gas-phase model becomes a system of stiff ordinary differential equations while the solid phase reduces, after discretization, into a system of stiff ordinary differential-algebraic equations. The time evolution of the system came from alternating integrations of the quasi-steady gas and transient solid. This work outlines the numerical model and presents some sensitivity studies on important parameters including internal transfer coefficients, catalytic surface site density, and external heat-loss (if applicable). The model is compared to two experiments using CO fuel: (1) steady-state conversion through an isothermal platinum (Pt) tube and (2) transient propagation of a catalytic reaction inside a small Pt tube. The model requires internal mass-transfer resistance to match the experiments at lower residence times. Under mass-transport limited conditions, the model reasonably predicted exit conversion using global mass-transfer coefficients. Near light-off, the model results did not match the experiment precisely even after adjustment of mass-transfer coefficients. Agreement improved for the first case after adjusting the surface kinetics such that the net rate of CO adsorption increased compared to O2. The CO / O2 surface mechanism came from a sub-set of reactions in a popular CH4 / O2 mechanism. For the second case, predictions improved for lean conditions with increased external heat loss or adjustment of the kinetics as in the first case. Finally, the results show that different initial surface-species distribution leads to different steady-states under certain conditions. These results demonstrate the utility of a lumped two-phase model of a transient catalytic combustor with detailed chemistry.

Where's the Psychology? A Commentary on "Unique Characteristics of Diagnostic Classification Models: A Comprehensive Review of the Current State-of-the-Art"

ERIC Educational Resources Information Center

Leighton, Jacqueline P.

2008-01-01

In this commentary, the author asks the analogous question, "where's the psychology?" Not because the authors of the focus article "Unique Characteristics of Diagnostic Classification Models: A Comprehensive Review of the Current State-of-the-Art" have not provided a solid review of the technical aspects of Diagnostic…

Study of the solid-state amorphization of (GaSb){sub 1-x}Ge{sub x} semiconductors by real-time neutron diffraction and electron microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fedotov, V. K., E-mail: fedotov@issp.ac.ru; Ponyatovsky, E. G.

2011-12-15

The spontaneous amorphization of high-pressure quenched phases of the GaSb-Ge system has been studied by neutron diffraction while slowly heating the phases at atmospheric pressure. The sequence of changes in the structural parameters of the initial crystalline phase and the final amorphous phase is established. The behavior of the phases and the correlation in the structural features of the phase transitions and anomalous thermal effects exhibit signs of the inhomogeneous model of solid-state amorphization.

Surface-mediated nucleation in the solid-state polymorph transformation of terephthalic acid.

PubMed

Beckham, Gregg T; Peters, Baron; Starbuck, Cindy; Variankaval, Narayan; Trout, Bernhardt L

2007-04-18

A molecular mechanism for nucleation for the solid-state polymorph transformation of terephthalic acid is presented. New methods recently developed in our group, aimless shooting and likelihood maximization, are employed to construct a model for the reaction coordinate for the two system sizes studied. The reaction coordinate approximation is validated using the committor probability analysis. The transformation proceeds via a localized, elongated nucleus along the crystal edge formed by fluctuations in the supramolecular synthons, suggesting a nucleation and growth mechanism in the macroscopic system.

Wide-angle x-ray scattering and solid-state nuclear magnetic resonance data combined to test models for cellulose microfibrils in mung bean cell walls.

PubMed

Newman, Roger H; Hill, Stefan J; Harris, Philip J

2013-12-01

A synchrotron wide-angle x-ray scattering study of mung bean (Vigna radiata) primary cell walls was combined with published solid-state nuclear magnetic resonance data to test models for packing of (1→4)-β-glucan chains in cellulose microfibrils. Computer-simulated peak shapes, calculated for 36-chain microfibrils with perfect order or uncorrelated disorder, were sharper than those in the experimental diffractogram. Introducing correlated disorder into the models broaden the simulated peaks but only when the disorder was increased to unrealistic magnitudes. Computer-simulated diffractograms, calculated for 24- and 18-chain models, showed good fits to experimental data. Particularly good fits to both x-ray and nuclear magnetic resonance data were obtained for collections of 18-chain models with mixed cross-sectional shapes and occasional twinning. Synthesis of 18-chain microfibrils is consistent with a model for cellulose-synthesizing complexes in which three cellulose synthase polypeptides form a particle and six particles form a rosette.

Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Changlani, Hitesh J.; Zheng, Huihuo; Wagner, Lucas K.

2015-09-14

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard U{sup ∗}/t tomore » be 1.3 ± 0.2, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large-scale calculations using techniques designed for lattice models.« less

Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register.

PubMed

Wang, Ya; Dolde, Florian; Biamonte, Jacob; Babbush, Ryan; Bergholm, Ville; Yang, Sen; Jakobi, Ingmar; Neumann, Philipp; Aspuru-Guzik, Alán; Whitfield, James D; Wrachtrup, Jörg

2015-08-25

Ab initio computation of molecular properties is one of the most promising applications of quantum computing. While this problem is widely believed to be intractable for classical computers, efficient quantum algorithms exist which have the potential to vastly accelerate research throughput in fields ranging from material science to drug discovery. Using a solid-state quantum register realized in a nitrogen-vacancy (NV) defect in diamond, we compute the bond dissociation curve of the minimal basis helium hydride cation, HeH(+). Moreover, we report an energy uncertainty (given our model basis) of the order of 10(-14) hartree, which is 10 orders of magnitude below the desired chemical precision. As NV centers in diamond provide a robust and straightforward platform for quantum information processing, our work provides an important step toward a fully scalable solid-state implementation of a quantum chemistry simulator.

The 20 GHz solid state transmitter design, impatt diode development and reliability assessment

NASA Technical Reports Server (NTRS)

Picone, S.; Cho, Y.; Asmus, J. R.

1984-01-01

A single drift gallium arsenide (GaAs) Schottky barrier IMPATT diode and related components were developed. The IMPATT diode reliability was assessed. A proof of concept solid state transmitter design and a technology assessment study were performed. The transmitter design utilizes technology which, upon implementation, will demonstrate readiness for development of a POC model within the 1982 time frame and will provide an information base for flight hardware capable of deployment in a 1985 to 1990 demonstrational 30/20 GHz satellite communication system. Life test data for Schottky barrier GaAs diodes and grown junction GaAs diodes are described. The results demonstrate the viability of GaAs IMPATTs as high performance, reliable RF power sources which, based on the recommendation made herein, will surpass device reliability requirements consistent with a ten year spaceborne solid state power amplifier mission.

Transition from direct to inverted charge transport Marcus regions in molecular junctions via molecular orbital gating

NASA Astrophysics Data System (ADS)

Yuan, Li; Wang, Lejia; Garrigues, Alvar R.; Jiang, Li; Annadata, Harshini Venkata; Anguera Antonana, Marta; Barco, Enrique; Nijhuis, Christian A.

2018-04-01

Solid-state molecular tunnel junctions are often assumed to operate in the Landauer regime, which describes essentially activationless coherent tunnelling processes. In solution, on the other hand, charge transfer is described by Marcus theory, which accounts for thermally activated processes. In practice, however, thermally activated transport phenomena are frequently observed also in solid-state molecular junctions but remain poorly understood. Here, we show experimentally the transition from the Marcus to the inverted Marcus region in a solid-state molecular tunnel junction by means of intra-molecular orbital gating that can be tuned via the chemical structure of the molecule and applied bias. In the inverted Marcus region, charge transport is incoherent, yet virtually independent of temperature. Our experimental results fit well to a theoretical model that combines Landauer and Marcus theories and may have implications for the interpretation of temperature-dependent charge transport measurements in molecular junctions.

Mechanism of formation of humus coatings on mineral surfaces 3. Composition of adsorbed organic acids from compost leachate on alumina by solid-state 13C NMR

USGS Publications Warehouse

Wershaw, R. L.; Llaguno, E.C.; Leenheer, J.A.

1996-01-01

The adsorption of compost leachate DOC on alumina is used as a model for elucidation of the mechanism of formation of natural organic coatings on hydrous metal oxide surfaces in soils and sediments. Compost leachate DOC is composed mainly of organic acid molecules. The solid-state 13C NMR spectra of these organic acids indicate that they are very similar in composition to aquatic humic substances. Changes in the solid-state 13C NMR spectra of compost leachate DOC fractions adsorbed on alumina indicate that the DOC molecules are most likely adsorbed on metal oxide surfaces through a combination of polar and hydrophobic interaction mechanisms. This combination of polar and hydrophobic mechanism leads to the formation of bilayer coatings of the leachate molecules on the oxide surfaces.

Molecular processes from the AGB to the PN stage

NASA Astrophysics Data System (ADS)

García-Hernández, D. Anibal

2012-08-01

Many complex organic molecules and inorganic solid-state compounds have been observed in the circumstellar shell of stars (both C-rich and O-rich) in the transition phase between Asymptotic Giant Branch (AGB) stars and Planetary Nebulae (PNe). This short (~102-104 years) phase of stellar evolution represents a wonderful laboratory for astrochemistry and provides severe constraints on any model of gas-phase and solid-state chemistry. One of the major challenges of present day astrophysics and astrochemistry is to understand the formation pathways of these complex organic molecules and inorganic solid-state compounds (e.g., polycyclic aromatic hydrocarbons, fullerenes, and graphene in the case of a C-rich chemistry and oxides and crystalline silicates in O-rich environments) in space. In this review, I present an observational review of the molecular processes in the late stages of stellar evolution with a special emphasis on the first detections of fullerenes and graphene in PNe.

Radiation risk models for all solid cancers other than those types of cancer requiring individual assessments after a nuclear accident.

PubMed

Walsh, Linda; Zhang, Wei

2016-03-01

In the assessment of health risks after nuclear accidents, some health consequences require special attention. For example, in their 2013 report on health risk assessment after the Fukushima nuclear accident, the World Health Organisation (WHO) panel of experts considered risks of breast cancer, thyroid cancer and leukaemia. For these specific cancer types, use was made of already published excess relative risk (ERR) and excess absolute risk (EAR) models for radiation-related cancer incidence fitted to the epidemiological data from the Japanese A-bomb Life Span Study (LSS). However, it was also considered important to assess all other types of solid cancer together and the WHO, in their above-mentioned report, stated "No model to calculate the risk for all other solid cancer excluding breast and thyroid cancer risks is available from the LSS data". Applying the LSS models for all solid cancers along with the models for the specific sites means that some cancers have an overlap in the risk evaluations. Thus, calculating the total solid cancer risk plus the breast cancer risk plus the thyroid cancer risk can overestimate the total risk by several per cent. Therefore, the purpose of this paper was to publish the required models for all other solid cancers, i.e. all solid cancers other than those types of cancer requiring special attention after a nuclear accident. The new models presented here have been fitted to the same LSS data set from which the risks provided by the WHO were derived. Although it is known already that the EAR and ERR effect modifications by sex are statistically significant for the outcome "all solid cancer", it is shown here that sex modification is not statistically significant for the outcome "all solid cancer other than thyroid and breast cancer". It is also shown here that the sex-averaged solid cancer risks with and without the sex modification are very similar once breast and thyroid cancers are factored out. Some other notable model differences between those already published for all solid cancers and those presented here for all other solid cancers are also given here. The models presented here can be used to improve on the methodology adopted by WHO after Fukushima and could contribute to emergency preparedness for future nuclear accidents.

Variable-amplitude oscillatory shear response of amorphous materials.

PubMed

Perchikov, Nathan; Bouchbinder, Eran

2014-06-01

Variable-amplitude oscillatory shear tests are emerging as powerful tools to investigate and quantify the nonlinear rheology of amorphous solids, complex fluids, and biological materials. Quite a few recent experimental and atomistic simulation studies demonstrated that at low shear amplitudes, an amorphous solid settles into an amplitude- and initial-conditions-dependent dissipative limit cycle, in which back-and-forth localized particle rearrangements periodically bring the system to the same state. At sufficiently large shear amplitudes, the amorphous system loses memory of the initial conditions, exhibits chaotic particle motions accompanied by diffusive behavior, and settles into a stochastic steady state. The two regimes are separated by a transition amplitude, possibly characterized by some critical-like features. Here we argue that these observations support some of the physical assumptions embodied in the nonequilibrium thermodynamic, internal-variables based, shear-transformation-zone model of amorphous viscoplasticity; most notably that "flow defects" in amorphous solids are characterized by internal states between which they can make transitions, and that structural evolution is driven by dissipation associated with plastic deformation. We present a rather extensive theoretical analysis of the thermodynamic shear-transformation-zone model for a variable-amplitude oscillatory shear protocol, highlighting its success in accounting for various experimental and simulational observations, as well as its limitations. Our results offer a continuum-level theoretical framework for interpreting the variable-amplitude oscillatory shear response of amorphous solids and may promote additional developments.

Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations.

PubMed

Lin, Shiang-Tai; Maiti, Prabal K; Goddard, William A

2010-06-24

Presented here is the two-phase thermodynamic (2PT) model for the calculation of energy and entropy of molecular fluids from the trajectory of molecular dynamics (MD) simulations. In this method, the density of state (DoS) functions (including the normal modes of translation, rotation, and intramolecular vibration motions) are determined from the Fourier transform of the corresponding velocity autocorrelation functions. A fluidicity parameter (f), extracted from the thermodynamic state of the system derived from the same MD, is used to partition the translation and rotation modes into a diffusive, gas-like component (with 3Nf degrees of freedom) and a nondiffusive, solid-like component. The thermodynamic properties, including the absolute value of entropy, are then obtained by applying quantum statistics to the solid component and applying hard sphere/rigid rotor thermodynamics to the gas component. The 2PT method produces exact thermodynamic properties of the system in two limiting states: the nondiffusive solid state (where the fluidicity is zero) and the ideal gas state (where the fluidicity becomes unity). We examine the 2PT entropy for various water models (F3C, SPC, SPC/E, TIP3P, and TIP4P-Ew) at ambient conditions and find good agreement with literature results obtained based on other simulation techniques. We also validate the entropy of water in the liquid and vapor phases along the vapor-liquid equilibrium curve from the triple point to the critical point. We show that this method produces converged liquid phase entropy in tens of picoseconds, making it an efficient means for extracting thermodynamic properties from MD simulations.

Formation of the racemic compound of ephedrine base from a physical mixture of its enantiomers in the solid, liquid, solution, or vapor state.

PubMed

Duddu, S P; Grant, D J

1992-08-01

Physical mixtures (conglomerates) of the two enantiomers of ephedrine base, each containing 0.5% (w/w) of water, were observed to be converted to the 1:1 racemic compound in the solid, liquid, solution, or vapor state. From a geometrically mixed racemic conglomerate of particle size 250-300 microns (50-60 mesh), the formation of the racemic compound follows second-order kinetics (first order with respect to each enantiomer), with a rate constant of 392 mol-1 hr-1 at 22 degrees C. The reaction appears to proceed via the vapor phase as indicated by the growth of the crystals of the racemic compound between diametrically separated crystals of the two enantiomers in a glass petri dish. The observed kinetics of conversion in the solid state are explained by a homogeneous reaction model via the vapor and/or liquid states. Formation of the racemic compound from the crystals of ephedrine enantiomers in the solution state may explain why Schmidt et al. (Pharm. Res. 5:391-395, 1988) observed a consistently lower aqueous solubility of the mixture than of the pure enantiomers. The solid phase in equilibrium with the solution at the end of the experiment was found to be the racemic compound, whose melting point and heat of fusion are higher than those of the enantiomers. An association reaction, of measurable rate, between the opposite enantiomers in a binary mixture in the solid, liquid, solution, or vapor state to form the racemic compound may be more common than is generally realized.

Deep level transient spectroscopy (DLTS) on colloidal-synthesized nanocrystal solids.

PubMed

Bozyigit, Deniz; Jakob, Michael; Yarema, Olesya; Wood, Vanessa

2013-04-24

We demonstrate current-based, deep level transient spectroscopy (DLTS) on semiconductor nanocrystal solids to obtain quantitative information on deep-lying trap states, which play an important role in the electronic transport properties of these novel solids and impact optoelectronic device performance. Here, we apply this purely electrical measurement to an ethanedithiol-treated, PbS nanocrystal solid and find a deep trap with an activation energy of 0.40 eV and a density of NT = 1.7 × 10(17) cm(-3). We use these findings to draw and interpret band structure models to gain insight into charge transport in PbS nanocrystal solids and the operation of PbS nanocrystal-based solar cells.

Solid waste treatment processes for space station

NASA Technical Reports Server (NTRS)

Marrero, T. R.

1983-01-01

The purpose of this study was to evaluate the state-of-the-art of solid waste(s) treatment processes applicable to a Space Station. From the review of available information a source term model for solid wastes was determined. An overall system is proposed to treat solid wastes under constraints of zero-gravity and zero-leakage. This study contains discussion of more promising potential treatment processes, including supercritical water oxidation, wet air (oxygen) oxidation, and chemical oxidation. A low pressure, batch-type treament process is recommended. Processes needed for pretreatment and post-treatment are hardware already developed for space operations. The overall solid waste management system should minimize transfer of wastes from their collection point to treatment vessel.

Nonlinear quantum Langevin equations for bosonic modes in solid-state systems

NASA Astrophysics Data System (ADS)

Manninen, Juuso; Agasti, Souvik; Massel, Francesco

2017-12-01

Based on the experimental evidence that impurities contribute to the dissipation properties of solid-state open quantum systems, we provide here a description in terms of nonlinear quantum Langevin equations of the role played by two-level systems in the dynamics of a bosonic degree of freedom. Our starting point is represented by the description of the system-environment coupling in terms of coupling to two separate reservoirs, modeling the interaction with external bosonic modes and two-level systems, respectively. Furthermore, we show how this model represents a specific example of a class of open quantum systems that can be described by nonlinear quantum Langevin equations. Our analysis offers a potential explanation of the parametric effects recently observed in circuit-QED cavity optomechanics experiments.

Steady-state and dynamic models for particle engulfment during solidification

NASA Astrophysics Data System (ADS)

Tao, Yutao; Yeckel, Andrew; Derby, Jeffrey J.

2016-06-01

Steady-state and dynamic models are developed to study the physical mechanisms that determine the pushing or engulfment of a solid particle at a moving solid-liquid interface. The mathematical model formulation rigorously accounts for energy and momentum conservation, while faithfully representing the interfacial phenomena affecting solidification phase change and particle motion. A numerical solution approach is developed using the Galerkin finite element method and elliptic mesh generation in an arbitrary Lagrangian-Eulerian implementation, thus allowing for a rigorous representation of forces and dynamics previously inaccessible by approaches using analytical approximations. We demonstrate that this model accurately computes the solidification interface shape while simultaneously resolving thin fluid layers around the particle that arise from premelting during particle engulfment. We reinterpret the significance of premelting via the definition an unambiguous critical velocity for engulfment from steady-state analysis and bifurcation theory. We also explore the complicated transient behaviors that underlie the steady states of this system and posit the significance of dynamical behavior on engulfment events for many systems. We critically examine the onset of engulfment by comparing our computational predictions to those obtained using the analytical model of Rempel and Worster [29]. We assert that, while the accurate calculation of van der Waals repulsive forces remains an open issue, the computational model developed here provides a clear benefit over prior models for computing particle drag forces and other phenomena needed for the faithful simulation of particle engulfment.

Ceramic Electrolyte Membrane Technology: Enabling Revolutionary Electrochemical Energy Storage

DTIC Science & Technology

2015-10-05

ion batteries . Solid-state Li- ion batteries could significantly improve safety and eliminate the need for complex...advancing ceramic electrolyte technology for use in solid-state Li- ion batteries . Solid-state Li- ion batteries could significantly improve safety and...technology for use in solid-state Li- ion batteries and high specific energy Li-S and Li- air batteries . Solid-state Li- ion batteries could

Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

NASA Astrophysics Data System (ADS)

Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.

2015-11-01

We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals Jij of the nanosystem Ni7-Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni7-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with the anisotropic exchange models conventionally used for the analysis of this system and, with the results of the experimental XANES spectra, shows that our complex investigations provide a good description of the pattern of the spin levels and the spin structures of the nanomagnetic Ni7 qubit. The results are discussed in the view of the general problem of the solid-state spin qubits and the spin structure of the Ni cluster.

Primary and secondary creep in aluminum alloys as a solid state transformation

NASA Astrophysics Data System (ADS)

Fernández, R.; Bruno, G.; González-Doncel, G.

2016-08-01

Despite the massive literature and the efforts devoted to understand the creep behavior of aluminum alloys, a full description of this phenomenon on the basis of microstructural parameters and experimental conditions is, at present, still missing. The analysis of creep is typically carried out in terms of the so-called steady or secondary creep regime. The present work offers an alternative view of the creep behavior based on the Orowan dislocation dynamics. Our approach considers primary and secondary creep together as solid state isothermal transformations, similar to recrystallization or precipitation phenomena. In this frame, it is shown that the Johnson-Mehl-Avrami-Kolmogorov equation, typically used to analyze these transformations, can also be employed to explain creep deformation. The description is fully compatible with present (empirical) models of steady state creep. We used creep curves of commercially pure Al and ingot AA6061 alloy at different temperatures and stresses to validate the proposed model.

A study of two statistical methods as applied to shuttle solid rocket booster expenditures

NASA Technical Reports Server (NTRS)

Perlmutter, M.; Huang, Y.; Graves, M.

1974-01-01

The state probability technique and the Monte Carlo technique are applied to finding shuttle solid rocket booster expenditure statistics. For a given attrition rate per launch, the probable number of boosters needed for a given mission of 440 launches is calculated. Several cases are considered, including the elimination of the booster after a maximum of 20 consecutive launches. Also considered is the case where the booster is composed of replaceable components with independent attrition rates. A simple cost analysis is carried out to indicate the number of boosters to build initially, depending on booster costs. Two statistical methods were applied in the analysis: (1) state probability method which consists of defining an appropriate state space for the outcome of the random trials, and (2) model simulation method or the Monte Carlo technique. It was found that the model simulation method was easier to formulate while the state probability method required less computing time and was more accurate.

Applications of an Energy Transfer Model to Three Problems in Planetary Regoliths: The Solid-State Greenhouse, Thermal Beaming, and Emittance Spectra

NASA Technical Reports Server (NTRS)

Hapke, Bruce

1996-01-01

Several problems of interest in planetary infrared remote sensing are investigated using a new radiative-conductive model of energy transfer in regoliths: the solid-state greenhouse effect, thermal beaming, and reststrahlen spectra. The results of the analysis are as follows: (1) The solid-state greenhouse effect is self-limiting to a rise of a few tens of degrees in bodies of the outer solar system. (2) Non-Lambertian directional emissivity can account for only about 20% of the observed thermal beaming factor. The remainder must have another cause, presumably surface roughness effects. (3) The maximum in a reststrahlen emissivity spectrum does not occur exactly at the Christiansen wavelength where, by definition, the real part of the refractive index equals one, but rather at the first transition minimum in reflectance associated with the transition from particle scattering being dominated by volume scattering to that dominated by strong surface scattering. The transparency feature is at the second transition minimum and does not require the presence of a second band at longer wavelength for its occurance. Subsurface temperature gradients have only a small effect on emissivity bands.

Multivariate Quantification of the Solid State Phase Composition of Co-Amorphous Naproxen-Indomethacin.

PubMed

Beyer, Andreas; Grohganz, Holger; Löbmann, Korbinian; Rades, Thomas; Leopold, Claudia S

2015-10-27

To benefit from the optimized dissolution properties of active pharmaceutical ingredients in their amorphous forms, co-amorphisation as a viable tool to stabilize these amorphous phases is of both academic and industrial interest. Reports dealing with the physical stability and recrystallization behavior of co-amorphous systems are however limited to qualitative evaluations based on the corresponding X-ray powder diffractograms. Therefore, the objective of the study was to develop a quantification model based on X-ray powder diffractometry (XRPD), followed by a multivariate partial least squares regression approach that enables the simultaneous determination of up to four solid state fractions: crystalline naproxen, γ-indomethacin, α-indomethacin as well as co-amorphous naproxen-indomethacin. For this purpose, a calibration set that covers the whole range of possible combinations of the four components was prepared and analyzed by XRPD. In order to test the model performances, leave-one-out cross validation was performed and revealed root mean square errors of validation between 3.11% and 3.45% for the crystalline molar fractions and 5.57% for the co-amorphous molar fraction. In summary, even four solid state phases, involving one co-amorphous phase, can be quantified with this XRPD data-based approach.

Modeled Sources, Transport, and Accumulation of Dissolved Solids in Water Resources of the Southwestern United States.

PubMed

Anning, David W

2011-10-01

Information on important source areas for dissolved solids in streams of the southwestern United States, the relative share of deliveries of dissolved solids to streams from natural and human sources, and the potential for salt accumulation in soil or groundwater was developed using a SPAtially Referenced Regressions On Watershed attributes model. Predicted area-normalized reach-catchment delivery rates of dissolved solids to streams ranged from <10 (kg/year)/km(2) for catchments with little or no natural or human-related solute sources in them to 563,000 (kg/year)/km(2) for catchments that were almost entirely cultivated land. For the region as a whole, geologic units contributed 44% of the dissolved-solids deliveries to streams and the remaining 56% of the deliveries came from the release of solutes through irrigation of cultivated and pasture lands, which comprise only 2.5% of the land area. Dissolved-solids accumulation is manifested as precipitated salts in the soil or underlying sediments, and (or) dissolved salts in soil-pore or sediment-pore water, or groundwater, and therefore represents a potential for aquifer contamination. Accumulation rates were <10,000 (kg/year)/km(2) for many hydrologic accounting units (large river basins), but were more than 40,000 (kg/year)/km(2) for the Middle Gila, Lower Gila-Agua Fria, Lower Gila, Lower Bear, Great Salt Lake accounting units, and 247,000 (kg/year)/km(2) for the Salton Sea accounting unit.

Modeled Sources, Transport, and Accumulation of Dissolved Solids in Water Resources of the Southwestern United States1

PubMed Central

Anning, David W

2011-01-01

Abstract Information on important source areas for dissolved solids in streams of the southwestern United States, the relative share of deliveries of dissolved solids to streams from natural and human sources, and the potential for salt accumulation in soil or groundwater was developed using a SPAtially Referenced Regressions On Watershed attributes model. Predicted area-normalized reach-catchment delivery rates of dissolved solids to streams ranged from <10 (kg/year)/km2 for catchments with little or no natural or human-related solute sources in them to 563,000 (kg/year)/km2 for catchments that were almost entirely cultivated land. For the region as a whole, geologic units contributed 44% of the dissolved-solids deliveries to streams and the remaining 56% of the deliveries came from the release of solutes through irrigation of cultivated and pasture lands, which comprise only 2.5% of the land area. Dissolved-solids accumulation is manifested as precipitated salts in the soil or underlying sediments, and (or) dissolved salts in soil-pore or sediment-pore water, or groundwater, and therefore represents a potential for aquifer contamination. Accumulation rates were <10,000 (kg/year)/km2 for many hydrologic accounting units (large river basins), but were more than 40,000 (kg/year)/km2 for the Middle Gila, Lower Gila-Agua Fria, Lower Gila, Lower Bear, Great Salt Lake accounting units, and 247,000 (kg/year)/km2 for the Salton Sea accounting unit. PMID:22457583

(U) Equation of State and Compaction Modeling for CeO 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fredenburg, David A.; Chisolm, Eric D.

2014-10-20

Recent efforts have focused on developing a solid-liquid and three-phase equation of state (EOS) for CeO 2, while parallel experimental efforts have focused on obtaining high-fidelity Hugoniot measurements on CeO 2 in the porous state. The current work examines the robustness of two CeO 2 SESAME equations of state, a solid-liquid EOS, 96170, and a three-phase EOS, 96171, by validating the EOS against a suite of high-pressure shock compression experiments on initially porous CeO 2. At lower pressures compaction is considered by incorporating a two-term exponential form of the P-compaction model, using three separate definitions for α(P). Simulations are executedmore » spanning the partially compacted and fully compacted EOS regimes over the pressure range 0.5 - 109 GPa. Comparison of calculated Hugoniot results with those obtained experimentally indicate good agreement for all definitions of α(P) with both the solid-liquid and three-phase EOS in the low-pressure compaction regime. At higher pressures the three-phase EOS does a better job at predicting the measured Hugoniot response, though at the highest pressures EOS 96171 predicts a less compliant response than is observed experimentally. Measured material velocity profiles of the shock-wave after it has transmitted through the powder are also compared with those simulated using with solid-liquid and three-phase EOS. Profiles lend insight into limits of the current experimental design, as well as the threshold conditions for the shock-induced phase transition in CeO 2.« less

A multi-level simulation platform of natural gas internal reforming solid oxide fuel cell-gas turbine hybrid generation system - Part II. Balancing units model library and system simulation

NASA Astrophysics Data System (ADS)

Bao, Cheng; Cai, Ningsheng; Croiset, Eric

2011-10-01

Following our integrated hierarchical modeling framework of natural gas internal reforming solid oxide fuel cell (IRSOFC), this paper firstly introduces the model libraries of main balancing units, including some state-of-the-art achievements and our specific work. Based on gPROMS programming code, flexible configuration and modular design are fully realized by specifying graphically all unit models in each level. Via comparison with the steady-state experimental data of Siemens-Westinghouse demonstration system, the in-house multi-level SOFC-gas turbine (GT) simulation platform is validated to be more accurate than the advanced power system analysis tool (APSAT). Moreover, some units of the demonstration system are designed reversely for analysis of a typically part-load transient process. The framework of distributed and dynamic modeling in most of units is significant for the development of control strategies in the future.

Packaging of solid state devices

DOEpatents

Glidden, Steven C.; Sanders, Howard D.

2006-01-03

A package for one or more solid state devices in a single module that allows for operation at high voltage, high current, or both high voltage and high current. Low thermal resistance between the solid state devices and an exterior of the package and matched coefficient of thermal expansion between the solid state devices and the materials used in packaging enables high power operation. The solid state devices are soldered between two layers of ceramic with metal traces that interconnect the devices and external contacts. This approach provides a simple method for assembling and encapsulating high power solid state devices.

Dry-thermophilic anaerobic digestion of organic fraction of municipal solid waste: Methane production modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fdez-Gueelfo, L.A., E-mail: alberto.fdezguelfo@uca.es; Alvarez-Gallego, C.; Sales, D.

2012-03-15

Highlights: Black-Right-Pointing-Pointer Methane generation may be modeled by means of modified product generation model of Romero Garcia (1991). Black-Right-Pointing-Pointer Organic matter content and particle size influence the kinetic parameters. Black-Right-Pointing-Pointer Higher organic matter content and lower particle size enhance the biomethanization. - Abstract: The influence of particle size and organic matter content of organic fraction of municipal solid waste (OFMSW) in the overall kinetics of dry (30% total solids) thermophilic (55 Degree-Sign C) anaerobic digestion have been studied in a semi-continuous stirred tank reactor (SSTR). Two types of wastes were used: synthetic OFMSW (average particle size of 1 mm; 0.71more » g Volatile Solids/g waste), and OFMSW coming from a composting full scale plant (average particle size of 30 mm; 0.16 g Volatile Solids/g waste). A modification of a widely-validated product-generation kinetic model has been proposed. Results obtained from the modified-model parameterization at steady-state (that include new kinetic parameters as K, Y{sub pMAX} and {theta}{sub MIN}) indicate that the features of the feedstock strongly influence the kinetics of the process. The overall specific growth rate of microorganisms ({mu}{sub max}) with synthetic OFMSW is 43% higher compared to OFMSW coming from a composting full scale plant: 0.238 d{sup -1} (K = 1.391 d{sup -1}; Y{sub pMAX} = 1.167 L CH{sub 4}/gDOC{sub c}; {theta}{sub MIN} = 7.924 days) vs. 0.135 d{sup -1} (K = 1.282 d{sup -1}; Y{sub pMAX} = 1.150 L CH{sub 4}/gDOC{sub c}; {theta}{sub MIN} = 9.997 days) respectively. Finally, it could be emphasized that the validation of proposed modified-model has been performed successfully by means of the simulation of non-steady state data for the different SRTs tested with each waste.« less

Identifyability measures to select the parameters to be estimated in a solid-state fermentation distributed parameter model.

PubMed

da Silveira, Christian L; Mazutti, Marcio A; Salau, Nina P G

2016-07-08

Process modeling can lead to of advantages such as helping in process control, reducing process costs and product quality improvement. This work proposes a solid-state fermentation distributed parameter model composed by seven differential equations with seventeen parameters to represent the process. Also, parameters estimation with a parameters identifyability analysis (PIA) is performed to build an accurate model with optimum parameters. Statistical tests were made to verify the model accuracy with the estimated parameters considering different assumptions. The results have shown that the model assuming substrate inhibition better represents the process. It was also shown that eight from the seventeen original model parameters were nonidentifiable and better results were obtained with the removal of these parameters from the estimation procedure. Therefore, PIA can be useful to estimation procedure, since it may reduce the number of parameters that can be evaluated. Further, PIA improved the model results, showing to be an important procedure to be taken. © 2016 American Institute of Chemical Engineers Biotechnol. Prog., 32:905-917, 2016. © 2016 American Institute of Chemical Engineers.

Final Department of Defense - State Memorandum of Agreement (DSMOA)

EPA Pesticide Factsheets

This page contains the final version of the model Department of Defense - State Memorandum of Agreement (DSMOA), developed by the Association of State and Territorial Solid Waste Management Officials (ASTSWMO) and the Department of Defense (DoD) with assistance from representatives of the National Association of Attorneys General (NAAG) and the National Governors' Association (NGA).

High-power microwave bipolar transistor modeling

NASA Astrophysics Data System (ADS)

Asensio, Alberto; Perez, Felix

1992-01-01

This article introduces a model for high-power microwave bipolar transistors and its associated parameter-measuring strategy, whose inclusion of thermal phenomena in the dc characterization allows a good estimate of the device's thermal resistance to be obtained. This type of model provides important capabilities for solid-state radar transmitter design.

Conceptual design and feasibility evaluation model of a 10 to the 8th power bit oligatomic mass memory. Volume 2: Feasibility evaluation model

NASA Technical Reports Server (NTRS)

Horst, R. L.; Nordstrom, M. J.

1972-01-01

The partially populated oligatomic mass memory feasibility model is described and evaluated. A system was desired to verify the feasibility of the oligatomic (mirror) memory approach as applicable to large scale solid state mass memories.

Numerical Modeling of Reactive Multiphase Flow for FCC and Hot Gas Desulfurization Circulating Fluidized Beds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, Aubrey L.

2005-07-01

This work was carried out to understand the behavior of the solid and gas phases in a CFB riser. Only the riser is modeled as a straight pipe. A model with linear algebraic approximation to solids viscosity of the form, {musubs} = 5.34{epsisubs}, ({espisubs} is the solids volume fraction) with an appropriate boundary condition at the wall obtained by approximate momentum balance solution at the wall to acount for the solids recirculation is tested against experimental results. The work done was to predict the flow patterns in the CFB risers from available experimental data, including data from a 7.5-cm-ID CFBmore » riser at the Illinois Institute of Technology and data from a 20.0-cm-ID CFB riser at the Particulate Solid Research, Inc., facility. This research aims at modeling the removal of hydrogen sulfide from hot coal gas using zinc oxide as the sorbent in a circulating fluidized bed and in the process indentifying the parameters that affect the performance of the sulfidation reactor. Two different gas-solid reaction models, the unreacted shrinking core (USC) and the grain model were applied to take into account chemical reaction resistances. Also two different approaches were used to affect the hydrodynamics of the process streams. The first model takes into account the effect of micro-scale particle clustering by adjusting the gas-particle drag law and the second one assumes a turbulent core with pseudo-steady state boundary condition at the wall. A comparison is made with experimental results.« less

Equation of State of the Two-Dimensional Hubbard Model

NASA Astrophysics Data System (ADS)

Cocchi, Eugenio; Miller, Luke A.; Drewes, Jan H.; Koschorreck, Marco; Pertot, Daniel; Brennecke, Ferdinand; Köhl, Michael

2016-04-01

The subtle interplay between kinetic energy, interactions, and dimensionality challenges our comprehension of strongly correlated physics observed, for example, in the solid state. In this quest, the Hubbard model has emerged as a conceptually simple, yet rich model describing such physics. Here we present an experimental determination of the equation of state of the repulsive two-dimensional Hubbard model over a broad range of interactions 0 ≲U /t ≲20 and temperatures, down to kBT /t =0.63 (2 ) using high-resolution imaging of ultracold fermionic atoms in optical lattices. We show density profiles, compressibilities, and double occupancies over the whole doping range, and, hence, our results constitute benchmarks for state-of-the-art theoretical approaches.

Solid state recorders for airborne reconnaissance

NASA Astrophysics Data System (ADS)

Klang, Mark R.

2003-08-01

Solid state recorders have become the recorder of choice for meeting airborne ruggedized requirements for reconnaissance and flight test. The cost of solid state recorders have decreased over the past few years that they are now less expense than the traditional high speed tape recorders. CALCULEX, Inc manufactures solid state recorders called MONSSTR (Modular Non-volatile Solid State Recorder). MONSSTR is being used on many different platforms such as F/A-22, Global Hawk, F-14, F-15, F-16, U-2, RF-4, and Tornado. This paper will discuss the advantages of using solid state recorders to meet the airborne reconnaissance requirement and the ability to record instrumentation data. The CALCULEX recorder has the ability to record sensor data and flight test data in the same chassis. This is an important feature because it eliminates additional boxes on the aircraft. The major advantages to using a solid state recorder include; reliability, small size, light weight, and power. Solid state recorders also have a larger storage capacity and higher bandwidth capability than other recording devices.

NMR imaging and hydrodynamic analysis of neutrally buoyant non-Newtonian slurry flows

NASA Astrophysics Data System (ADS)

Bouillard, J. X.; Sinton, S. W.

The flow of solids loaded suspension in cylindrical pipes has been the object of intense experimental and theoretical investigations in recent years. These types of flows are of great interest in chemical engineering because of their important use in many industrial manufacturing processes. Such flows are for example encountered in the manufacture of solid-rocket propellants, advanced ceramics, reinforced polymer composites, in heterogeneous catalytic reactors, and in the pipeline transport of liquid-solids suspensions. In most cases, the suspension microstructure and the degree of solids dispersion greatly affect the final performance of the manufactured product. For example, solid propellant pellets need to be extremely-well dispersed in gel matrices for use as rocket engine solid fuels. The homogeneity of pellet dispersion is critical to allow good uniformity of the burn rate, which in turn affects the final mechanical performance of the engine. Today's manufacturing of such fuels uses continuous flow processes rather than batch processes. Unfortunately, the hydrodynamics of such flow processes is poorly understood and is difficult to assess because it requires the simultaneous measurements of liquid/solids phase velocities and volume fractions. Due to the recent development in pulsed Fourier Transform NMR imaging, NMR imaging is now becoming a powerful technique for the non intrusive investigation of multi-phase flows. This paper reports and exposes a state-of-the-art experimental and theoretical methodology that can be used to study such flows. The hydrodynamic model developed for this study is a two-phase flow shear thinning model with standard constitutive fluid/solids interphase drag and solids compaction stresses. this model shows good agreement with experimental data and the limitations of this model are discussed.

The mechanics of solids in the plastically-deformable state

NASA Technical Reports Server (NTRS)

Mises, R. V.

1986-01-01

The mechanics of continua, which is based on the general stress model of Cauchy, up to the present has almost exclusively been applied to liquid and solid elastic bodies. Saint-Venant has developed a theory for the plastic or remaining form changes of solids, but it does not give the required number of equations for determining motion. A complete set of equations of motion for plastic deformable bodies is derived. This is done within the framework of Cauch mechanics. And it is supported by certain experimental facts which characterize the range of applications.

Direct solar-pumped iodine laser amplifier

NASA Technical Reports Server (NTRS)

Han, Kwang S.; Kim, K. H.; Stock, L. V.

1987-01-01

The improvement on the collection system of the Tarmarack Solar Simulator beam was attemped. The basic study of evaluating the solid state laser materials for the solar pumping and also the work to construct a kinetic model algorithm for the flashlamp pumped iodine lasers were carried out. It was observed that the collector cone worked better than the lens assembly in order to collect the solar simulator beam and to focus it down to a strong power density. The study on the various laser materials and their lasing characteristics shows that the neodymium and chromium co-doped gadolinium scandium gallium garnet (Nr:Cr:GSGG) may be a strong candidate for the high power solar pumped solid state laser crystal. On the other hand the improved kinetic modeling for the flashlamp pumped iodine laser provides a good agreement between the theoretical model and the experimental data on the laser power output, and predicts the output parameters of a solar pumped iodine laser.

Computational model for operation of 2 mum co-doped Tm,Ho solid state lasers.

PubMed

Louchev, Oleg A; Urata, Yoshiharu; Saito, Norihito; Wada, Satoshi

2007-09-17

A computational model for operation of co-doped Tm,Ho solid-state lasers is developed coupling (i) 8-level rate equations with (ii) TEM00 laser beam distribution, and (iii) complex heat dissipation model. Simulations done for Q-switched approximately 0.1 J giant pulse generation by Tm,Ho:YLF laser show that approximately 43% of the 785 nm light diode side-pumped energy is directly transformed into the heat inside the crystal, whereas approximately 45% is the spontaneously emitted radiation from (3)F(4), (5)I(7) , (3)H(4) and (3)H(5) levels. In water-cooled operation this radiation is absorbed inside the thermal boundary layer where the heat transfer is dominated by heat conduction. In high-power operation the resulting temperature increase is shown to lead to (i) significant decrease in giant pulse energy and (ii) thermal lensing.

Mass removal modes in the laser ablation of silicon by a Q-switched diode-pumped solid-state laser (DPSSL)

NASA Astrophysics Data System (ADS)

Lim, Daniel J.; Ki, Hyungson; Mazumder, Jyoti

2006-06-01

A fundamental study on the Q-switched diode-pumped solid-state laser interaction with silicon was performed both experimentally and numerically. Single pulse drilling experiments were conducted on N-type silicon wafers by varying the laser intensity from 108-109 W cm-2 to investigate how the mass removal mechanism changes depending on the laser intensity. Hole width and depth were measured and surface morphology was studied using scanning electron microscopy. For the numerical model study, Ki et al's self-consistent continuous-wave laser drilling model (2001 J. Phys. D: Appl. Phys. 34 364-72) was modified to treat the solidification phenomenon between successive laser pulses. The model has the capabilities of simulating major interaction physics, such as melt flow, heat transfer, evaporation, homogeneous boiling, multiple reflections and surface evolution. This study presents some interesting results on how the mass removal mode changes as the laser intensity increases.

Computational study of Li2OHCl as a possible solid state battery material

NASA Astrophysics Data System (ADS)

Howard, Jason; Holzwarth, N. A. W.

Preparations of Li2OHCl have recently been experimentally studied as solid state Li ion electrolytes. A disordered cubic phase is known to be stable at temperatures T >35o C. Following previous ideas, first principles supercells are constructed with up to 320 atoms to model the cubic phase. First principles molecular dynamics simulations of the cubic phase show Li ion diffusion occuring on the t =10-12 s time scale, at temperatures as low as T = 400 K. The structure of the lower temperature phase (T <35o C) is not known in detail. A reasonable model of this structure is developed by using the tetragonal ideal structure found by first principles simulations and a model Hamiltonian to account for alternative orientations of the OH groups. Supported by NSF Grant DMR-1507942. Thanks to Zachary D. Hood of GaTech and ORNL for introducing these materials to us.

Mathematical modeling of Kluyveromyces marxianus growth in solid-state fermentation using a packed-bed bioreactor.

PubMed

Mazutti, Marcio A; Zabot, Giovani; Boni, Gabriela; Skovronski, Aline; de Oliveira, Débora; Di Luccio, Marco; Rodrigues, Maria Isabel; Maugeri, Francisco; Treichel, Helen

2010-04-01

This work investigated the growth of Kluyveromyces marxianus NRRL Y-7571 in solid-state fermentation in a medium composed of sugarcane bagasse, molasses, corn steep liquor and soybean meal within a packed-bed bioreactor. Seven experimental runs were carried out to evaluate the effects of flow rate and inlet air temperature on the following microbial rates: cell mass production, total reducing sugar and oxygen consumption, carbon dioxide and ethanol production, metabolic heat and water generation. A mathematical model based on an artificial neural network was developed to predict the above-mentioned microbial rates as a function of the fermentation time, initial total reducing sugar concentration, inlet and outlet air temperatures. The results showed that the microbial rates were temperature dependent for the range 27-50 degrees C. The proposed model efficiently predicted the microbial rates, indicating that the neural network approach could be used to simulate the microbial growth in SSF.

Three types of solid state remote power controllers

NASA Technical Reports Server (NTRS)

Baker, D. E.

1975-01-01

Three types of solid state Remote Power Controller (RPC) circuits for 120 Vdc spacecraft distribution systems have been developed and evaluated. Both current limiting and noncurrent limiting modes of overload protection were developed and were demonstrated to be feasible. A second generation of circuits was developed which offers comparable performance with substantially less cost and complexity. Electrical efficiency for both generations is 98.5 to 99%. This paper describes various aspects of the circuit design, trade-off studies, and experimental test results. Comparisons of design parameters, component requirements, and engineering model evaluations will emphasize the high efficiency and reliability of the designs.

On the structure of amorphous calcium carbonate--a detailed study by solid-state NMR spectroscopy.

PubMed

Nebel, Holger; Neumann, Markus; Mayer, Christian; Epple, Matthias

2008-09-01

The calcium carbonate phases calcite, aragonite, vaterite, monohydrocalcite (calcium carbonate monohydrate), and ikaite (calcium carbonate hexahydrate) were studied by solid-state NMR spectroscopy ( (1)H and (13)C). Further model compounds were sodium hydrogencarbonate, potassium hydrogencarbonate, and calcium hydroxide. With the help of these data, the structure of synthetically prepared additive-free amorphous calcium carbonate (ACC) was analyzed. ACC contains molecular water (as H 2O), a small amount of mobile hydroxide, and no hydrogencarbonate. This supports the concept of ACC as a transient precursor in the formation of calcium carbonate biominerals.

Solid-state-based analog of optomechanics

DOE PAGES

Naumann, Nicolas L.; Droenner, Leon; Carmele, Alexander; ...

2016-09-01

In this study, we investigate a semiconductor quantum dot as a microscopic analog of a basic optomechanical setup. We show that optomechanical features can be reproduced by the solid-state platform, arising from parallels of the underlying interaction processes, which in the optomechanical case is the radiation pressure coupling and in the semiconductor case the electron–phonon coupling. We discuss bistabilities, lasing, and phonon damping, and recover the same qualitative behaviors for the semiconductor and the optomechanical cases expected for low driving strengths. However, in contrast to the optomechanical case, distinct signatures of higher order processes arise in the semiconductor model.

Solid state lighting devices and methods with rotary cooling structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koplow, Jeffrey P.

Solid state lighting devices and methods for heat dissipation with rotary cooling structures are described. An example solid state lighting device includes a solid state light source, a rotating heat transfer structure in thermal contact with the solid state light source, and a mounting assembly having a stationary portion. The mounting assembly may be rotatably coupled to the heat transfer structure such that at least a portion of the mounting assembly remains stationary while the heat transfer structure is rotating. Examples of methods for dissipating heat from electrical devices, such as solid state lighting sources are also described. Heat dissipationmore » methods may include providing electrical power to a solid state light source mounted to and in thermal contact with a heat transfer structure, and rotating the heat transfer structure through a surrounding medium.« less

Application of solid-phase extraction to agar-supported fermentation.

PubMed

Le Goff, Géraldine; Adelin, Emilie; Cortial, Sylvie; Servy, Claudine; Ouazzani, Jamal

2013-09-01

Agar-supported fermentation (Ag-SF), a variant of solid-state fermentation, has recently been improved by the development of a dedicated 2 m(2) scale pilot facility, Platotex. We investigated the application of solid-phase extraction (SPE) to Ag-SF in order to increase yields and minimize the contamination of the extracts with agar constituents. The selection of the appropriate resin was conducted on liquid-state fermentation and Diaion HP-20 exhibited the highest recovery yield and selectivity for the metabolites of the model fungal strains Phomopsis sp. and Fusarium sp. SPE applied to Ag-SF resulted in a particular compartmentalization of the culture. The mycelium that requires oxygen to grow migrates to the top layer and formed a thick biofilm. The resin beads intercalate between the agar surface and the mycelium layer, and trap directly the compounds secreted by the mycelium through a "solid-solid extraction" (SSE) process. The resin/mycelium layer is easily recovered by scraping the surface and the target metabolites extracted by methanol. Ag-SF associated to SSE represents an ideal compromise for the production of bioactive secondary metabolites with limited economic and environmental impact.

Thermal evolution of Ganymede and Callisto - Effects of solid-state convection and constraints from Voyager imagery

NASA Technical Reports Server (NTRS)

Thurber, C. H.; Hsui, A. T.; Toksoz, M. N.

1980-01-01

The imaging experiments of the Voyager 1 and 2 fly-by missions have provided a large amount of information about the nature of the surfaces of the Galilean satellites. The present investigation is concerned with the development of models regarding the thermal evolution of Ganymede and Callisto, taking into account the approach of parameterized convection. Attention is given to the physical, chemical, and geological data which are available as constraints on the thermal evolution of Ganymede and Callisto. Both satellites appear to possess surfaces composed of silicates and ice. However, their surface features are distinctly different from each other. In the discussion of thermal evolution models, attention is given to ice-dominant rheology, silicate-dominant rheology, and aspects of phase changes and solid-state convection.

Structure of N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by combined X-ray powder diffraction, 13C solid-state NMR and molecular modelling.

PubMed

Hangan, Adriana; Borodi, Gheorghe; Filip, Xenia; Tripon, Carmen; Morari, Cristian; Oprean, Luminita; Filip, Claudiu

2010-12-01

The crystal structure solution of the title compound is determined from microcrystalline powder using a multi-technique approach that combines X-ray powder diffraction (XRPD) data analysis based on direct-space methods with information from (13)C solid-state NMR (SSNMR), and molecular modelling using the GIPAW (gauge including projector augmented-wave) method. The space group is Pbca with one molecule in the asymmetric unit. The proposed methodology proves very useful for unambiguously characterizing the supramolecular arrangement adopted by the N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide molecules in the crystal, which consists of extended double strands held together by C-H···π non-covalent interactions.

Mathematical model to analyze the dissolution behavior of metastable crystals or amorphous drug accompanied with a solid-liquid interface reaction.

PubMed

Hirai, Daiki; Iwao, Yasunori; Kimura, Shin-Ichiro; Noguchi, Shuji; Itai, Shigeru

2017-04-30

Metastable crystals and the amorphous state of poorly water-soluble drugs in solid dispersions (SDs), are subject to a solid-liquid interface reaction upon exposure to a solvent. The dissolution behavior during the solid-liquid interface reaction often shows that the concentration of drugs is supersaturated, with a high initial drug concentration compared with the solubility of stable crystals but finally approaching the latter solubility with time. However, a method for measuring the precipitation rate of stable crystals and/or the potential solubility of metastable crystals or amorphous drugs has not been established. In this study, a novel mathematical model that can represent the dissolution behavior of the solid-liquid interface reaction for metastable crystals or amorphous drug was developed and its validity was evaluated. The theory for this model was based on the Noyes-Whitney equation and assumes that the precipitation of stable crystals at the solid-liquid interface occurs through a first-order reaction. Moreover, two models were developed, one assuming that the surface area of the drug remains constant because of the presence of excess drug in the bulk and the other that the surface area changes in time-dependency because of agglomeration of the drug. SDs of Ibuprofen (IB)/polyvinylpyrrolidone (PVP) were prepared and their dissolution behaviors under non-sink conditions were fitted by the models to evaluate improvements in solubility. The model assuming time-dependent surface area showed good agreement with experimental values. Furthermore, by applying the model to the dissolution profile, parameters such as the precipitation rate and the potential solubility of the amorphous drug were successfully calculated. In addition, it was shown that the improvement in solubility with supersaturation was able to be evaluated quantitatively using this model. Therefore, this mathematical model would be a useful tool to quantitatively determine the supersaturation concentration of a metastable drug from solid dispersions. Copyright © 2017 Elsevier B.V. All rights reserved.

Growth and melting of droplets in cold vapors.

PubMed

L'Hermite, Jean-Marc

2009-11-01

A model has been developed to investigate the growth of droplets in a supersaturated cold vapor taking into account their possible solid-liquid phase transition. It is shown that the solid-liquid phase transition is nontrivially coupled, through the energy released in attachment, to the nucleation process. The model is based on the one developed by J. Feder, K. C. Russell, J. Lothe, and G. M. Pound [Adv. Phys. 15, 111 (1966)], where the nucleation process is described as a thermal diffusion motion in a two-dimensional field of force given by the derivatives of a free-energy surface. The additional dimension accounts for droplets internal energy. The solid-liquid phase transition is introduced through a bimodal internal energy distribution in a Gaussian approximation derived from small clusters physics. The coupling between nucleation and melting results in specific nonequilibrium thermodynamical properties, exemplified in the case of water droplets. Analyzing the free-energy landscapes gives an insight into the nucleation dynamics. This landscape can be complex but generally exhibits two paths: the first one can generally be ascribed to the solid state, while the other to the liquid state. Especially at high supersaturation, the growth in the liquid state is often favored, which is not unexpected since in a supersaturated vapor the droplets can stand higher internal energy than at equilibrium. From a given critical temperature that is noticeably lower than the bulk melting temperature, nucleation may end in very large liquid droplets. These features can be qualitatively generalized to systems other than water.

Early evolution and dynamics of Earth from a molten initial stage

NASA Astrophysics Data System (ADS)

Louro Lourenço, D. J.; Tackley, P. J.

2014-12-01

It is now well established that most of the terrestrial planets underwent a magma ocean stage during their accretion. On Earth, it is probable that at the end of accretion, giant impacts like the hypothesised Moon-forming impact, together with other sources of heat, melted a substantial part of the mantle. The thermal and chemical evolution of the resulting magma ocean most certainly had dramatic consequences on the history of the planet. Considerable research has been done on magma oceans using simple 1-D models (e.g.: Abe, PEPI 1997; Solomatov, Treat. Geophys. 2007; Elkins-Tanton EPSL 2008). However, some aspects of the dynamics may not be adequately addressed in 1-D and require the use of 2-D or 3-D models. Moreover, new developments in mineral physics that indicate that melt can be denser than solid at high pressures (e.g.: de Koker et al., EPSL 2013) can have very important impacts on the classical views of the solidification of magma oceans (Labrosse et al., Nature 2007). The goal of our study is to understand and characterize the influence of melting on the long-term thermo-chemical evolution of rocky planet interiors, starting from an initial molten state (magma ocean). Our approach is to model viscous creep of the solid mantle, while parameterizing processes that involve melt as previously done in 1-D models, including melt-solid separation at all melt fractions, the use of an effective diffusivity to parameterize turbulent mixing, coupling to a parameterized core heat balance and a radiative surface boundary condition. These enhancements have been made to the numerical code StagYY (Tackley, PEPI 2008). We will present results for the evolution of an Earth-like planet from a molten initial state to present day, while testing the effect of uncertainties in parameters such as melt-solid density differences, surface heat loss and efficiency of turbulent mixing. Our results show rapid cooling and crystallization until the rheological transition then much slower crystallization, large-scale overturn well before full solidification, the formation and subduction of an early crust while a partially-molten upper mantle is still present, transitioning to mostly-solid-state long-term mantle convection and plate tectonics.

Experimental Investigations And Numerical Modelling of 210CR12 Steel in Semi-Solid State

NASA Astrophysics Data System (ADS)

Macioł, Piotr; Zalecki, Władysław; Kuziak, Roman; Jakubowicz, Aleksandra; Weglarczyk, Stanisław

2011-05-01

Experimental investigation, including hot compression and simple closed die filling was performed. Temperature range of tests was between 1225 °C and 1320 °C. Temperature selection was adequate with liquid fraction between 20 and 60%, which is typical for thixoforming processes. In the die filling test, steel dies with ceramic layer was used (highly refractory air-setting mortar JM 3300 manufactured by Thermal Ceramics). Experiments were carried out on the Gleeble 3800 physical simulator with MCU unit. In the paper, methodology of experimental investigation is described. Dependency of forming forces on temperature and forming velocities is analysed. Obtained results are discussed. The second part of the paper concerns numerical modelling of semi-solid forming. Numerical models for both sets of test were developed. Structural and Computational Fluid Dynamics models are compared. Initial works in microstructural modelling of 210CR12 steel behaviour are described. Lattice Boltzman Method model for thixotropic flows is introduced. Microscale and macroscale models were integrated into multiscale simulation of semi-solid forming. Some fundamental issues related to multiscale modelling of thixoforming are discussed.

Modeling of tritium transport in a fusion reactor pin-type solid breeder blanket using the diffuse code

NASA Astrophysics Data System (ADS)

Martin, Rodger; Ghoniem, Nasr M.

1986-11-01

A pin-type fusion reactor blanket is designed using γ-LiAlO 2 solid tritium breeder. Tritium transport and diffusive inventory are modeled using the DIFFUSE code. Two approaches are used to obtain characteristic LiAlO 2 grain temperatures. DIFFUSE provides intragranular diffusive inventories which scale up to blanket size. These results compare well with a numerical analysis, giving a steady-state blanket tritium inventory of 13 g. Start-up transient inventories are modeled using DIFFUSE for both full and restricted coolant flow. Full flow gives rapid inventory buildup while restricted flow prevents this buildup. Inventories after shutdown are modeled: reduced cooling is found to have little effect on removing tritium, but preheating rapidly purges inventory. DIFFUSE provides parametric modeling of solid breeder density, radiation, and surface effects. 100% dense pins are found to give massive inventory and marginal tritium release. Only large trapping energies and concentrations significantly increase inventory. Diatomic surface recombination is only significant at high temperatures.

Steady-states for shear flows of a liquid-crystal model: Multiplicity, stability, and hysteresis

NASA Astrophysics Data System (ADS)

Dorn, Tim; Liu, Weishi

In this work, we study shear flows of a fluid layer between two solid blocks via a liquid-crystal type model proposed in [C.H.A. Cheng, L.H. Kellogg, S. Shkoller, D.L. Turcotte, A liquid-crystal model for friction, Proc. Natl. Acad. Sci. USA 21 (2007) 1-5] for an understanding of frictions. A characterization on the existence and multiplicity of steady-states is provided. Stability issue of the steady-states is examined mainly focusing on bifurcations of zero eigenvalues. The stability result suggests that this simple model exhibits hysteresis, and it is supported by a numerical simulation.

Phase Behavior Modeling of Asphaltene Precipitation for Heavy Crudes: A Promising Tool Along with Experimental Data

NASA Astrophysics Data System (ADS)

Tavakkoli, M.; Kharrat, R.; Masihi, M.; Ghazanfari, M. H.; Fadaei, S.

2012-12-01

Thermodynamic modeling is known as a promising tool for phase behavior modeling of asphaltene precipitation under different conditions such as pressure depletion and CO2 injection. In this work, a thermodynamic approach is used for modeling the phase behavior of asphaltene precipitation. The precipitated asphaltene phase is represented by an improved solid model, while the oil and gas phases are modeled with an equation of state. The PR-EOS was used to perform flash calculations. Then, the onset point and the amount of precipitated asphaltene were predicted. A computer code based on an improved solid model has been developed and used for predicting asphaltene precipitation data for one of Iranian heavy crudes, under pressure depletion and CO2 injection conditions. A significant improvement has been observed in predicting the asphaltene precipitation data under gas injection conditions. Especially for the maximum value of asphaltene precipitation and for the trend of the curve after the peak point, good agreement was observed. For gas injection conditions, comparison of the thermodynamic micellization model and the improved solid model showed that the thermodynamic micellization model cannot predict the maximum of precipitation as well as the improved solid model. The non-isothermal improved solid model has been used for predicting asphaltene precipitation data under pressure depletion conditions. The pressure depletion tests were done at different levels of temperature and pressure, and the parameters of a non-isothermal model were tuned using three onset pressures at three different temperatures for the considered crude. The results showed that the model is highly sensitive to the amount of solid molar volume along with the interaction coefficient parameter between the asphaltene component and light hydrocarbon components. Using a non-isothermal improved solid model, the asphaltene phase envelope was developed. It has been revealed that at high temperatures, an increase in the temperature results in a lower amount of asphaltene precipitation and also it causes the convergence of lower and upper boundaries of the asphaltene phase envelope. This work illustrates successful application of a non-isothermal improved solid model for developing the asphaltene phase envelope of heavy crude which can be helpful for monitoring and controlling of asphaltene precipitation through the wellbore and surface facilities during heavy oil production.

Fusion processing of itraconazole solid dispersions by kinetisol dispersing: a comparative study to hot melt extrusion.

PubMed

DiNunzio, James C; Brough, Chris; Miller, Dave A; Williams, Robert O; McGinity, James W

2010-03-01

KinetiSol Dispersing (KSD) is a novel high energy manufacturing process investigated here for the production of pharmaceutical solid dispersions. Solid dispersions of itraconazole (ITZ) and hypromellose were produced by KSD and compared to identical formulations produced by hot melt extrusion (HME). Materials were characterized for solid state properties by modulated differential scanning calorimetry and X-ray diffraction. Dissolution behavior was studied under supersaturated conditions. Oral bioavailability was determined using a Sprague-Dawley rat model. Results showed that KSD was able to produce amorphous solid dispersions in under 15 s while production by HME required over 300 s. Dispersions produced by KSD exhibited single phase solid state behavior indicated by a single glass transition temperature (T(g)) whereas compositions produced by HME exhibited two T(g)s. Increased dissolution rates for compositions manufactured by KSD were also observed compared to HME processed material. Near complete supersaturation was observed for solid dispersions produced by either manufacturing processes. Oral bioavailability from both processes showed enhanced AUC compared to crystalline ITZ. Based on the results presented from this study, KSD was shown to be a viable manufacturing process for the production of pharmaceutical solid dispersions, providing benefits over conventional techniques including: enhanced mixing for improved homogeneity and reduced processing times. 2009 Wiley-Liss, Inc. and the American Pharmacists Association

A Physical Model to Help Explain Evaporation

ERIC Educational Resources Information Center

Branca, M.; Soletta, I.

2014-01-01

One of the basic ideas when studying science is that matter is composed of particles (atoms or molecules) and these are in a constant state of agitation. In the solid or liquid state the molecules are attracted to each other, while in the gaseous state they have sufficient energy to overcome the forces of cohesion and can move away from one…

Folding thermodynamics of model four-strand antiparallel beta-sheet proteins.

PubMed Central

Jang, Hyunbum; Hall, Carol K; Zhou, Yaoqi

2002-01-01

The thermodynamic properties for three different types of off-lattice four-strand antiparallel beta-strand protein models interacting via a hybrid Go-type potential have been investigated. Discontinuous molecular dynamic simulations have been performed for different sizes of the bias gap g, an artificial measure of a model protein's preference for its native state. The thermodynamic transition temperatures are obtained by calculating the squared radius of gyration R(g)(2), the root-mean-squared pair separation fluctuation Delta(B), the specific heat C(v), the internal energy of the system E, and the Lindemann disorder parameter Delta(L). Despite these models' simplicity, they exhibit a complex set of protein transitions, consistent with those observed in experimental studies on real proteins. Starting from high temperature, these transitions include a collapse transition, a disordered-to-ordered globule transition, a folding transition, and a liquid-to-solid transition. The high temperature transitions, i.e., the collapse transition and the disordered-to-ordered globule transition, exist for all three beta-strand proteins, although the native-state geometry of the three model proteins is different. However the low temperature transitions, i.e., the folding transition and the liquid-to-solid transition, strongly depend on the native-state geometry of the model proteins and the size of the bias gap. PMID:11806908

EVALUATION OF SEDIMENT TRANSPORT MODELS AND COMPARATIVE APPLICATION OF TWO WATERSHED MODELS

EPA Science Inventory

Suspended solids and sediments are regarded as the two leading pollutants of nation's streams and waterbodies. They serve as carriers for various pesticides, radioactive materials and nutrients. Section 303(d) of the 1972 Clean Water Act requires states, territories, and authoriz...

Oxide Dissolution and Oxygen Diffusion in Solid-State Recycled Ti-6Al-4V: Numerical Modeling, Verification by Nanoindentation, and Effects on Grain Growth and Recrystallization

NASA Astrophysics Data System (ADS)

Lui, E. W.; Palanisamy, S.; Dargusch, M. S.; Xia, K.

2017-12-01

The oxide dissolution and oxygen diffusion during annealing of Ti-6Al-4V solid-state recycled from machining chips by equal-channel angular pressing (ECAP) have been investigated using nanoindentation and numerical modeling. The hardness profile from nanoindentation was converted into the oxygen concentration distribution using the Fleisher and Friedel model. An iterative fitting method was then employed to revise the ideal model proposed previously, leading to correct predictions of the oxide dissolution times and oxygen concentration profiles and verifying nanoindentation as an effective method to measure local oxygen concentrations. Recrystallization started at the prior oxide boundaries where local strains were high from the severe plastic deformation incurred in the ECAP recycling process, forming a band of ultrafine grains whose growth was retarded by solute dragging thanks to high oxygen concentrations. The recrystallized fine-grained region would advance with time to eventually replace the lamellar structure formed during ECAP.

Deformability of adsorbents during adsorption and principles of the thermodynamics of solid-phase systems

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.

2017-09-01

A microscopic theory of adsorption, based on a discrete continuum lattice gas model for noninert (including deformable) adsorbents that change their lattice parameters during adsorption, is presented. Cases of the complete and partial equilibrium states of the adsorbent are considered. In the former, the adsorbent consists of coexisting solid and vapor phases of adsorbent components, and the adsorbate is a mobile component of the vapor phase with an arbitrary density (up to that of the liquid adsorbate phase). The adsorptive transitioning to the bound state changes the state of the near-surface region of the adsorbent. In the latter, there are no equilibrium components of the adsorbent between the solid and vapor phases. The adsorbent state is shown to be determined by its prehistory, rather than set by chemical potentials of vapor of its components. Relations between the microscopic theory and thermodynamic interpretations are discussed: (1) adsorption on an open surface, (2) two-dimensional stratification of the adsorbate mobile phase on an open homogeneous surface, (3) small microcrystals in vacuum and the gas phase, and (4) adsorption in porous systems.

Promiscuous interactions and protein disaggregases determine the material state of stress-inducible RNP granules

PubMed Central

Kroschwald, Sonja; Maharana, Shovamayee; Mateju, Daniel; Malinovska, Liliana; Nüske, Elisabeth; Poser, Ina; Richter, Doris; Alberti, Simon

2015-01-01

RNA-protein (RNP) granules have been proposed to assemble by forming solid RNA/protein aggregates or through phase separation into a liquid RNA/protein phase. Which model describes RNP granules in living cells is still unclear. In this study, we analyze P bodies in budding yeast and find that they have liquid-like properties. Surprisingly, yeast stress granules adopt a different material state, which is reminiscent of solid protein aggregates and controlled by protein disaggregases. By using an assay to ectopically nucleate RNP granules, we further establish that RNP granule formation does not depend on amyloid-like aggregation but rather involves many promiscuous interactions. Finally, we show that stress granules have different properties in mammalian cells, where they show liquid-like behavior. Thus, we propose that the material state of RNP granules is flexible and that the solid state of yeast stress granules is an adaptation to extreme environments, made possible by the presence of a powerful disaggregation machine. DOI: http://dx.doi.org/10.7554/eLife.06807.001 PMID:26238190

Global distribution of particle phase state in atmospheric secondary organic aerosols

NASA Astrophysics Data System (ADS)

Shiraiwa, Manabu; Li, Ying; Tsimpidi, Alexandra P.; Karydis, Vlassis A.; Berkemeier, Thomas; Pandis, Spyros N.; Lelieveld, Jos; Koop, Thomas; Pöschl, Ulrich

2017-04-01

Secondary organic aerosols (SOA) are a large source of uncertainty in our current understanding of climate change and air pollution. The phase state of SOA is important for quantifying their effects on climate and air quality, but its global distribution is poorly characterized. We developed a method to estimate glass transition temperatures based on the molar mass and molecular O:C ratio of SOA components, and we used the global chemistry climate model EMAC with the organic aerosol module ORACLE to predict the phase state of atmospheric SOA. For the planetary boundary layer, global simulations indicate that SOA are mostly liquid in tropical and polar air with high relative humidity, semi-solid in the mid-latitudes and solid over dry lands. We find that in the middle and upper troposphere SOA should be mostly in a glassy solid phase state. Thus, slow diffusion of water, oxidants and organic molecules could kinetically limit gas-particle interactions of SOA in the free and upper troposphere, promote ice nucleation and facilitate long-range transport of reactive and toxic organic pollutants embedded in SOA.

Global distribution of particle phase state in atmospheric secondary organic aerosols.

PubMed

Shiraiwa, Manabu; Li, Ying; Tsimpidi, Alexandra P; Karydis, Vlassis A; Berkemeier, Thomas; Pandis, Spyros N; Lelieveld, Jos; Koop, Thomas; Pöschl, Ulrich

2017-04-21

Secondary organic aerosols (SOA) are a large source of uncertainty in our current understanding of climate change and air pollution. The phase state of SOA is important for quantifying their effects on climate and air quality, but its global distribution is poorly characterized. We developed a method to estimate glass transition temperatures based on the molar mass and molecular O:C ratio of SOA components, and we used the global chemistry climate model EMAC with the organic aerosol module ORACLE to predict the phase state of atmospheric SOA. For the planetary boundary layer, global simulations indicate that SOA are mostly liquid in tropical and polar air with high relative humidity, semi-solid in the mid-latitudes and solid over dry lands. We find that in the middle and upper troposphere SOA should be mostly in a glassy solid phase state. Thus, slow diffusion of water, oxidants and organic molecules could kinetically limit gas-particle interactions of SOA in the free and upper troposphere, promote ice nucleation and facilitate long-range transport of reactive and toxic organic pollutants embedded in SOA.

Global distribution of particle phase state in atmospheric secondary organic aerosols

PubMed Central

Shiraiwa, Manabu; Li, Ying; Tsimpidi, Alexandra P.; Karydis, Vlassis A.; Berkemeier, Thomas; Pandis, Spyros N.; Lelieveld, Jos; Koop, Thomas; Pöschl, Ulrich

2017-01-01

Secondary organic aerosols (SOA) are a large source of uncertainty in our current understanding of climate change and air pollution. The phase state of SOA is important for quantifying their effects on climate and air quality, but its global distribution is poorly characterized. We developed a method to estimate glass transition temperatures based on the molar mass and molecular O:C ratio of SOA components, and we used the global chemistry climate model EMAC with the organic aerosol module ORACLE to predict the phase state of atmospheric SOA. For the planetary boundary layer, global simulations indicate that SOA are mostly liquid in tropical and polar air with high relative humidity, semi-solid in the mid-latitudes and solid over dry lands. We find that in the middle and upper troposphere SOA should be mostly in a glassy solid phase state. Thus, slow diffusion of water, oxidants and organic molecules could kinetically limit gas–particle interactions of SOA in the free and upper troposphere, promote ice nucleation and facilitate long-range transport of reactive and toxic organic pollutants embedded in SOA. PMID:28429776

Architecture and method for a burst buffer using flash technology

DOEpatents

Tzelnic, Percy; Faibish, Sorin; Gupta, Uday K.; Bent, John; Grider, Gary Alan; Chen, Hsing-bung

2016-03-15

A parallel supercomputing cluster includes compute nodes interconnected in a mesh of data links for executing an MPI job, and solid-state storage nodes each linked to a respective group of the compute nodes for receiving checkpoint data from the respective compute nodes, and magnetic disk storage linked to each of the solid-state storage nodes for asynchronous migration of the checkpoint data from the solid-state storage nodes to the magnetic disk storage. Each solid-state storage node presents a file system interface to the MPI job, and multiple MPI processes of the MPI job write the checkpoint data to a shared file in the solid-state storage in a strided fashion, and the solid-state storage node asynchronously migrates the checkpoint data from the shared file in the solid-state storage to the magnetic disk storage and writes the checkpoint data to the magnetic disk storage in a sequential fashion.

Moving bed reactor setup to study complex gas-solid reactions.

PubMed

Gupta, Puneet; Velazquez-Vargas, Luis G; Valentine, Charles; Fan, Liang-Shih

2007-08-01

A moving bed scale reactor setup for studying complex gas-solid reactions has been designed in order to obtain kinetic data for scale-up purpose. In this bench scale reactor setup, gas and solid reactants can be contacted in a cocurrent and countercurrent manner at high temperatures. Gas and solid sampling can be performed through the reactor bed with their composition profiles determined at steady state. The reactor setup can be used to evaluate and corroborate model parameters accounting for intrinsic reaction rates in both simple and complex gas-solid reaction systems. The moving bed design allows experimentation over a variety of gas and solid compositions in a single experiment unlike differential bed reactors where the gas composition is usually fixed. The data obtained from the reactor can also be used for direct scale-up of designs for moving bed reactors.

Wide-Angle X-Ray Scattering and Solid-State Nuclear Magnetic Resonance Data Combined to Test Models for Cellulose Microfibrils in Mung Bean Cell Walls1

PubMed Central

Newman, Roger H.; Hill, Stefan J.; Harris, Philip J.

2013-01-01

A synchrotron wide-angle x-ray scattering study of mung bean (Vigna radiata) primary cell walls was combined with published solid-state nuclear magnetic resonance data to test models for packing of (1→4)-β-glucan chains in cellulose microfibrils. Computer-simulated peak shapes, calculated for 36-chain microfibrils with perfect order or uncorrelated disorder, were sharper than those in the experimental diffractogram. Introducing correlated disorder into the models broaden the simulated peaks but only when the disorder was increased to unrealistic magnitudes. Computer-simulated diffractograms, calculated for 24- and 18-chain models, showed good fits to experimental data. Particularly good fits to both x-ray and nuclear magnetic resonance data were obtained for collections of 18-chain models with mixed cross-sectional shapes and occasional twinning. Synthesis of 18-chain microfibrils is consistent with a model for cellulose-synthesizing complexes in which three cellulose synthase polypeptides form a particle and six particles form a rosette. PMID:24154621

Holistic computational structure screening of more than 12,000 candidates for solid lithium-ion conductor materials

NASA Astrophysics Data System (ADS)

Sendek, Austin D.; Yang, Qian; Cubuk, Ekin D.; Duerloo, Karel-Alexander N.; Cui, Yi; Reed, Evan J.

We present a new type of large-scale computational screening approach for identifying promising candidate materials for solid state electrolytes for lithium ion batteries that is capable of screening all known lithium containing solids. To predict the likelihood of a candidate material exhibiting high lithium ion conductivity, we leverage machine learning techniques to train an ionic conductivity classification model using logistic regression based on experimental measurements reported in the literature. This model, which is built on easily calculable atomistic descriptors, provides new insight into the structure-property relationship for superionic behavior in solids and is approximately one million times faster to evaluate than DFT-based approaches to calculating diffusion coefficients or migration barriers. We couple this model with several other technologically motivated heuristics to reduce the list of candidate materials from the more than 12,000 known lithium containing solids to 21 structures that show promise as electrolytes, few of which have been examined experimentally. Our screening utilizes structures and electronic information contained in the Materials Project database. This work is supported by an Office of Technology Licensing Fellowship through the Stanford Graduate Fellowship Program and a seed Grant from the TomKat Center for Sustainable Energy at Stanford.

A thermodynamic approach to obtain materials properties for engineering applications

NASA Technical Reports Server (NTRS)

Chang, Y. Austin

1993-01-01

With the ever increases in the capabilities of computers for numerical computations, we are on the verge of using these tools to model manufacturing processes for improving the efficiency of these processes as well as the quality of the products. One such process is casting for the production of metals. However, in order to model metal casting processes in a meaningful way it is essential to have the basic properties of these materials in their molten state, solid state as well as in the mixed state of solid and liquid. Some of the properties needed may be considered as intrinsic such as the density, heat capacity or enthalpy of freezing of a pure metal, while others are not. For instance, the enthalpy of solidification of an alloy is not a defined thermodynamic quantity. Its value depends on the micro-segregation of the phases during the course of solidification. The objective of the present study is to present a thermodynamic approach to obtain some of the intrinsic properties and combining thermodynamics with kinetic models to estimate such quantities as the enthalpy of solidification of an alloy.

Three dimensional modelling of earthquake rupture cycles on frictional faults

NASA Astrophysics Data System (ADS)

Simpson, Guy; May, Dave

2017-04-01

We are developing an efficient MPI-parallel numerical method to simulate earthquake sequences on preexisting faults embedding within a three dimensional viscoelastic half-space. We solve the velocity form of the elasto(visco)dynamic equations using a continuous Galerkin Finite Element Method on an unstructured pentahedral mesh, which thus permits local spatial refinement in the vicinity of the fault. Friction sliding is coupled to the viscoelastic solid via rate- and state-dependent friction laws using the split-node technique. Our coupled formulation employs a picard-type non-linear solver with a fully implicit, first order accurate time integrator that utilises an adaptive time step that efficiently evolves the system through multiple seismic cycles. The implementation leverages advanced parallel solvers, preconditioners and linear algebra from the Portable Extensible Toolkit for Scientific Computing (PETSc) library. The model can treat heterogeneous frictional properties and stress states on the fault and surrounding solid as well as non-planar fault geometries. Preliminary tests show that the model successfully reproduces dynamic rupture on a vertical strike-slip fault in a half-space governed by rate-state friction with the ageing law.

Modeled Sources, Transport, and Accumulation of Dissolved Solids in Water Resources of the Southwestern United States

USGS Publications Warehouse

Anning, D.W.

2011-01-01

Information on important source areas for dissolved solids in streams of the southwestern United States, the relative share of deliveries of dissolved solids to streams from natural and human sources, and the potential for salt accumulation in soil or groundwater was developed using a SPAtially Referenced Regressions On Watershed attributes model. Predicted area-normalized reach-catchment delivery rates of dissolved solids to streams ranged from <10(kg/year)/km2 for catchments with little or no natural or human-related solute sources in them to 563,000(kg/year)/km2 for catchments that were almost entirely cultivated land. For the region as a whole, geologic units contributed 44% of the dissolved-solids deliveries to streams and the remaining 56% of the deliveries came from the release of solutes through irrigation of cultivated and pasture lands, which comprise only 2.5% of the land area. Dissolved-solids accumulation is manifested as precipitated salts in the soil or underlying sediments, and (or) dissolved salts in soil-pore or sediment-pore water, or groundwater, and therefore represents a potential for aquifer contamination. Accumulation rates were <10,000(kg/year)/km2 for many hydrologic accounting units (large river basins), but were more than 40,000(kg/year)/km2 for the Middle Gila, Lower Gila-Agua Fria, Lower Gila, Lower Bear, Great Salt Lake accounting units, and 247,000(kg/year)/km2 for the Salton Sea accounting unit. ?? 2011 American Water Resources Association. This article is a U.S. Government work and is in the public domain in the USA.

DNA Sequence-Dependent Ionic Currents in Ultra-Small Solid-State Nanopores†

PubMed Central

Comer, Jeffrey

2016-01-01

Measurements of ionic currents through nanopores partially blocked by DNA have emerged as a powerful method for characterization of the DNA nucleotide sequence. Although the effect of the nucleotide sequence on the nanopore blockade current has been experimentally demonstrated, prediction and interpretation of such measurements remain a formidable challenge. Using atomic resolution computational approaches, here we show how the sequence, molecular conformation, and pore geometry affect the blockade ionic current in model solid-state nanopores. We demonstrate that the blockade current from a DNA molecule is determined by the chemical identities and conformations of at least three consecutive nucleotides. We find the blockade currents produced by the nucleotide triplets to vary considerably with their nucleotide sequence despite having nearly identical molecular conformations. Encouragingly, we find blockade current differences as large as 25% for single-base substitutions in ultra small (1.6 nm × 1.1 nm cross section; 2 nm length) solid-state nanopores. Despite the complex dependence of the blockade current on the sequence and conformation of the DNA triplets, we find that, under many conditions, the number of thymine bases is positively correlated with the current, whereas the number of purine bases and the presence of both purine and pyrimidines in the triplet are negatively correlated with the current. Based on these observations, we construct a simple theoretical model that relates the ion current to the base content of a solid-state nanopore. Furthermore, we show that compact conformations of DNA in narrow pores provide the greatest signal-to-noise ratio for single base detection, whereas reduction of the nanopore length increases the ionic current noise. Thus, the sequence dependence of nanopore blockade current can be theoretically rationalized, although the predictions will likely need to be customized for each nanopore type. PMID:27103233

Characterization of Protein-Excipient Microheterogeneity in Biopharmaceutical Solid-State Formulations by Confocal Fluorescence Microscopy.

PubMed

Koshari, Stijn H S; Ross, Jean L; Nayak, Purnendu K; Zarraga, Isidro E; Rajagopal, Karthikan; Wagner, Norman J; Lenhoff, Abraham M

2017-02-06

Protein-stabilizer microheterogeneity is believed to influence long-term protein stability in solid-state biopharmaceutical formulations and its characterization is therefore essential for the rational design of stable formulations. However, the spatial distribution of the protein and the stabilizer in a solid-state formulation is, in general, difficult to characterize because of the lack of a functional, simple, and reliable characterization technique. We demonstrate the use of confocal fluorescence microscopy with fluorescently labeled monoclonal antibodies (mAbs) and antibody fragments (Fabs) to directly visualize three-dimensional particle morphologies and protein distributions in dried biopharmaceutical formulations, without restrictions on processing conditions or the need for extensive data analysis. While industrially relevant lyophilization procedures of a model IgG1 mAb generally lead to uniform protein-excipient distribution, the method shows that specific spray-drying conditions lead to distinct protein-excipient segregation. Therefore, this method can enable more definitive optimization of formulation conditions than has previously been possible.

The potential of ill-nitride laser diodes for solid-state lighting [Advantages of III-Nitride Laser Diodes in Solid-State Lighting

DOE PAGES

Wierer, Jonathan; Tsao, Jeffrey Y.

2014-09-01

III-nitride laser diodes (LDs) are an interesting light source for solid-state lighting (SSL). Modelling of LDs is performed to reveal the potential advantages over traditionally used light-emitting diodes (LEDs). The first, and most notable, advantage is LDs have higher efficiency at higher currents when compared to LEDs. This is because Auger recombination that causes efficiency droop can no longer grow after laser threshold. Second, the same phosphor-converted methods used with LEDs can also be used with LDs to produce white light with similar color rendering and color temperature. Third, producing white light from direct emitters is equally challenging for bothmore » LEDs and LDs, with neither source having a direct advantage. Lastly, the LD emission is directional and can be more readily captured and focused, leading to the possibility of novel and more compact luminaires. These advantages make LDs a compelling source for future SSL.« less

Influence of Composition on the Thermoelectric Properties of Bi1- x Sb x Thin Films

NASA Astrophysics Data System (ADS)

Rogacheva, E. I.; Nashchekina, O. N.; Orlova, D. S.; Doroshenko, A. N.; Dresselhaus, M. S.

2017-07-01

Bi1- x Sb x solid solutions have attracted much attention as promising thermoelectric (TE) materials for cooling devices at temperatures below ˜200 K and as unique model materials for solid-state science because of a high sensitivity of their band structure to changes in composition, temperature, pressure, etc. Earlier, we revealed a non-monotonic behavior of the concentration dependences of TE properties for polycrystalline Bi1- x Sb x solid solutions and attributed these anomalies to percolation effects in the solid solution, transition to a gapless state, and to a semimetal-semiconductor transition. The goal of the present work is to find out whether the non-monotonic behavior of the concentration dependences of TE properties is observed in the thin film state as well. The objects of the study are Bi1- x Sb x thin films with thicknesses in the range d = 250-300 nm prepared by thermal evaporation of Bi1- x Sb x crystals ( x = 0-0.09) onto mica substrates. It was shown that the anomalies in the dependence of the TE properties on Bi1- x Sb x crystal composition are reproduced in thin films.

Adaptive particle-based pore-level modeling of incompressible fluid flow in porous media: a direct and parallel approach

NASA Astrophysics Data System (ADS)

Ovaysi, S.; Piri, M.

2009-12-01

We present a three-dimensional fully dynamic parallel particle-based model for direct pore-level simulation of incompressible viscous fluid flow in disordered porous media. The model was developed from scratch and is capable of simulating flow directly in three-dimensional high-resolution microtomography images of naturally occurring or man-made porous systems. It reads the images as input where the position of the solid walls are given. The entire medium, i.e., solid and fluid, is then discretized using particles. The model is based on Moving Particle Semi-implicit (MPS) technique. We modify this technique in order to improve its stability. The model handles highly irregular fluid-solid boundaries effectively. It takes into account viscous pressure drop in addition to the gravity forces. It conserves mass and can automatically detect any false connectivity with fluid particles in the neighboring pores and throats. It includes a sophisticated algorithm to automatically split and merge particles to maintain hydraulic connectivity of extremely narrow conduits. Furthermore, it uses novel methods to handle particle inconsistencies and open boundaries. To handle the computational load, we present a fully parallel version of the model that runs on distributed memory computer clusters and exhibits excellent scalability. The model is used to simulate unsteady-state flow problems under different conditions starting from straight noncircular capillary tubes with different cross-sectional shapes, i.e., circular/elliptical, square/rectangular and triangular cross-sections. We compare the predicted dimensionless hydraulic conductances with the data available in the literature and observe an excellent agreement. We then test the scalability of our parallel model with two samples of an artificial sandstone, samples A and B, with different volumes and different distributions (non-uniform and uniform) of solid particles among the processors. An excellent linear scalability is obtained for sample B that has more uniform distribution of solid particles leading to a superior load balancing. The model is then used to simulate fluid flow directly in REV size three-dimensional x-ray images of a naturally occurring sandstone. We analyze the quality and consistency of the predicted flow behavior and calculate absolute permeability, which compares well with the available network modeling and Lattice-Boltzmann permeabilities available in the literature for the same sandstone. We show that the model conserves mass very well and is stable computationally even at very narrow fluid conduits. The transient- and the steady-state fluid flow patterns are presented as well as the steady-state flow rates to compute absolute permeability. Furthermore, we discuss the vital role of our adaptive particle resolution scheme in preserving the original pore connectivity of the samples and their narrow channels through splitting and merging of fluid particles.

Non Debye approximation on specific heat of solids

NASA Astrophysics Data System (ADS)

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.

Pick-off annihilation of positronium in matter using full correlation single particle potentials: solid He.

PubMed

Zubiaga, A; Tuomisto, F; Puska, M J

2015-01-29

We investigate the modeling of positronium (Ps) states and their pick-off annihilation trapped at open volumes pockets in condensed molecular matter. Our starting point is the interacting many-body system of Ps and a He atom because it is the smallest entity that can mimic the energy gap between the highest occupied and lowest unoccupied molecular orbitals of molecules, and yet the many-body structure of the HePs system can be calculated accurately enough. The exact-diagonalization solution of the HePs system enables us to construct a pairwise full-correlation single-particle potential for the Ps-He interaction, and the total potential in solids is obtained as a superposition of the pairwise potentials. We study in detail Ps states and their pick-off annihilation rates in voids inside solid He and analyze experimental results for Ps-induced voids in liquid He obtaining the radii of the voids. More importantly, we generalize our conclusions by testing the validity of the Tao-Eldrup model, widely used to analyze ortho-Ps annihilation measurements for voids in molecular matter, against our theoretical results for the solid He. Moreover, we discuss the influence of the partial charges of polar molecules and the strength of the van der Waals interaction on the pick-off annihilation rate.

Solid State Energy Conversion Alliance Delphi SOFC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steven Shaffer; Gary Blake; Sean Kelly

2006-12-31

The following report details the results under the DOE SECA program for the period July 2006 through December 2006. Developments pertain to the development of a 3 to 5 kW Solid Oxide Fuel Cell power system for a range of fuels and applications. This report details technical results of the work performed under the following tasks for the SOFC Power System: Task 1 SOFC System Development; Task 2 Solid Oxide Fuel Cell Stack Developments; Task 3 Reformer Developments; Task 4 Development of Balance of Plant Components; Task 5 Project Management; and Task 6 System Modeling & Cell Evaluation for Highmore » Efficiency Coal-Based Solid Oxide Fuel Cell Gas Turbine Hybrid System.« less

Review—Practical Challenges Hindering the Development of Solid State Li Ion Batteries

DOE PAGES

Kerman, Kian; Luntz, Alan; Viswanathan, Venkatasubramanian; ...

2017-06-09

Solid state electrolyte systems boasting Li+ conductivity of >10 mS cm -1 at room temperature have opened the potential for developing a solid state battery with power and energy densities that are competitive with conventional liquid electrolyte systems. The primary focus of this review is twofold. First, differences in Li penetration resistance in solid state systems are discussed, and kinetic limitations of the solid state interface are highlighted. Second, technological challenges associated with processing such systems in relevant form factors are elucidated, and architectures needed for cell level devices in the context of product development are reviewed. Specific research vectorsmore » that provide high value to advancing solid state batteries are outlined and discussed.« less

Measurement of the Equation of State of the Two-Dimensional Hubbard Model

NASA Astrophysics Data System (ADS)

Miller, Luke; Cocchi, Eugenio; Drewes, Jan; Koschorreck, Marco; Pertot, Daniel; Brennecke, Ferdinand; Koehl, Michael

2016-05-01

The subtle interplay between kinetic energy, interactions and dimensionality challenges our comprehension of strongly-correlated physics observed, for example, in the solid state. In this quest, the Hubbard model has emerged as a conceptually simple, yet rich model describing such physics. Here we present an experimental determination of the equation of state of the repulsive two-dimensional Hubbard model over a broad range of interactions, 0 <= U / t <= 20 , and temperatures, down to kB T / t = 0 . 63(2) using high-resolution imaging of ultracold fermionic atoms in optical lattices. We show density profiles, compressibilities and double occupancies over the whole doping range, and hence our results constitute benchmarks for state-of-the-art theoretical approaches.

Modeling combined heat transfer in an all solid state optical cryocooler

NASA Astrophysics Data System (ADS)

Kuzhiveli, Biju T.

2017-12-01

Attaining cooling effect by using laser induced anti-Stokes fluorescence in solids appears to have several advantages over conventional mechanical systems and has been the topic of recent analysis and experimental work. Using anti-Stokes fluorescence phenomenon to remove heat from a glass by pumping it with laser light, stands as a pronouncing physical basis for solid state cooling. Cryocooling by fluorescence is a feasible solution for obtaining compactness and reliability. It has a distinct niche in the family of small capacity cryocoolers and is undergoing a revolutionary advance. In pursuit of developing laser induced anti-Stokes fluorescent cryocooler, it is required to develop numerical tools that support the thermal design which could provide a thorough analysis of combined heat transfer mechanism within the cryocooler. The paper presents the details of numerical model developed for the cryocooler and the subsequent development of a computer program. The program has been used for the understanding of various heat transfer mechanisms and is being used for thermal design of components of an anti-Stokes fluorescent cryocooler.

Disordering Chain Motions in Fluoropolymers

NASA Astrophysics Data System (ADS)

Holt, David B.; Farmer, Barry L.

1998-03-01

Rotational and conformational disorder play important roles in the solid state phases of fluoropolymers such as polytetrafluoro- ethylene (PTFE). Modeling disordering processes and transitions which occur in fluoropolymers has been hampered due to a lack of force field parameters that adequately describe both the intra- and intermolecular characteristics (conformations and distances) of these polymers in the solid state. A force field has been developed which overcomes these inadequacies and has been utilized in molecular dynamics simulations on a system of PTFE oligomers to investigate two of the primary disordering processes that occur in the solid phases: rotations of chains about their helical axes and the formation and subsequent behavior of helix reversals. The simulation results confirm helix reversal activity at low temperatures and demonstrate correlations between chain segment rotations or librations and helix reversal motion. A mechanism for large scale chain segment rotations is proposed.

Solid-solid collapse transition in a two dimensional model molecular system.

PubMed

Singh, Rakesh S; Bagchi, Biman

2013-11-21

Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different energy and length scales involved in molecular systems, often mediated through a solvent. In this work we employ Monte-Carlo simulation to study the collapse transition in a model molecular system interacting via both isotropic as well as anisotropic interactions having different length and energy scales. The model we use is known as Mercedes-Benz (MB), which, for a specific set of parameters, sustains two solid phases: honeycomb and oblique. In order to study the temperature induced collapse transition, we start with a metastable honeycomb solid and induce transition by increasing temperature. High density oblique solid so formed has two characteristic length scales corresponding to isotropic and anisotropic parts of interaction potential. Contrary to the common belief and classical nucleation theory, interestingly, we find linear strip-like nucleating clusters having significantly different order and average coordination number than the bulk stable phase. In the early stage of growth, the cluster grows as a linear strip, followed by branched and ring-like strips. The geometry of growing cluster is a consequence of the delicate balance between two types of interactions, which enables the dominance of stabilizing energy over destabilizing surface energy. The nucleus of stable oblique phase is wetted by intermediate order particles, which minimizes the surface free energy. In the case of pressure induced transition at low temperature the collapsed state is a disordered solid. The disordered solid phase has diverse local quasi-stable structures along with oblique-solid like domains.

Solid-solid collapse transition in a two dimensional model molecular system

NASA Astrophysics Data System (ADS)

Singh, Rakesh S.; Bagchi, Biman

2013-11-01

Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different energy and length scales involved in molecular systems, often mediated through a solvent. In this work we employ Monte-Carlo simulation to study the collapse transition in a model molecular system interacting via both isotropic as well as anisotropic interactions having different length and energy scales. The model we use is known as Mercedes-Benz (MB), which, for a specific set of parameters, sustains two solid phases: honeycomb and oblique. In order to study the temperature induced collapse transition, we start with a metastable honeycomb solid and induce transition by increasing temperature. High density oblique solid so formed has two characteristic length scales corresponding to isotropic and anisotropic parts of interaction potential. Contrary to the common belief and classical nucleation theory, interestingly, we find linear strip-like nucleating clusters having significantly different order and average coordination number than the bulk stable phase. In the early stage of growth, the cluster grows as a linear strip, followed by branched and ring-like strips. The geometry of growing cluster is a consequence of the delicate balance between two types of interactions, which enables the dominance of stabilizing energy over destabilizing surface energy. The nucleus of stable oblique phase is wetted by intermediate order particles, which minimizes the surface free energy. In the case of pressure induced transition at low temperature the collapsed state is a disordered solid. The disordered solid phase has diverse local quasi-stable structures along with oblique-solid like domains.

Harmonic balance optimization of terahertz Schottky diode multipliers using an advanced device model

NASA Technical Reports Server (NTRS)

Schlecht, E. T.; Chattopadhyay, G.; Maestrini, A.; Pukala, D.; Gill, J.; Mehdi, I.

2002-01-01

Substantial proress has been made recently in the advancement of solid state terahertz sources using chains of Schottky diode frequency multipliers. We have developed a harmonic balance simulator and corresponding diode model that incorporates many other factors participating in the diode behavior.

Managing for forage and grazingland resilience to maintain enterprise resilience in the Northern Great Plains of the US

USDA-ARS?s Scientific Manuscript database

Maintaining grazingland and enterprise resilience under changing climatic and economic conditions requires novel, resilience based, management strategies. State and Transition models provide a solid foundation and framework for management of grazinglands using non-equilibrium dynamics. These models ...

Solid state division progress report, period ending February 29, 1980

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1980-09-01

Research is reported concerning theoretical solid state physics; surface and near-surface properties of solids; defects in solids; transport properties of solids; neutron scattering; crystal growth and characterization; and isotope research materials.

Thermal denaturation: is solid-state fermentation really a good technology for the production of enzymes?

PubMed

Muller dos Santos, Marcelo; Souza da Rosa, Alexandre; Dal'Boit, Silvia; Mitchell, David A; Krieger, Nadia

2004-07-01

The potential for thermal denaturation to cause enzyme losses during solid-state fermentation processes for the production of enzymes was examined, using the protease of Penicillium fellutanum as a model system. The frequency factor and activation energies for the first-order denaturation of this enzyme were determined as 3.447 x 10(59) h(-1) and 364,070 Jmol(-1), respectively. These values were incorporated into a mathematical model of enzyme deactivation, which was used to investigate the consequences of subjecting this protease to temporal temperature profiles reported in the literature for mid-height in a 34 cm high packed-bed bioreactor of 150 mm diameter. In this literature source, temperature profiles were measured for 5, 15 and 25 liters per minute of air and enzyme activities were measured as a function of time. The enzyme activity profiles predicted by the model were distributed similarly, one relative to the other, as had been found in the experimental study, with substantial amounts of denaturation being predicted when the substrate temperature exceeded 40 degrees C, which occurred at the lower two airflow rates. A mathematical model of a well-mixed bioreactor was used to explore the difficulties that would be faced at large scale. It suggests that even with airflows as high as one volume per volume per minute, up to 85% of the enzyme produced by the microorganism can be denatured by the end of the fermentation. This work highlights the extra care that must be taken in scaling up solid-state fermentation processes for the production of thermolabile products. Copyright 2003 Elsevier Ltd.

Stratiform chromite deposit model: Chapter E in Mineral deposit models for resource assessment

USGS Publications Warehouse

Schulte, Ruth F.; Taylor, Ryan D.; Piatak, Nadine M.; Seal, Robert R.

2012-01-01

Most environmental concerns associated with the mining and processing of chromite ore focus on the solubility of chromium and its oxidation state. Although trivalent chromium (Cr3+) is an essential micronutrient for humans, hexavalent chromium (Cr6+) is highly toxic. Chromium-bearing solid phases that occur in the chromite ore-processing residue, for example, can effect the geochemical behavior and oxidation state of chromium in the environment.

Ionizing Shocks in Argon. Part 1: Collisional-Radiative Model and Steady-State Structure (Preprint)

DTIC Science & Technology

2010-09-09

absorption oscillator strength is given by fabsij = gj gi Aji 3γ . (43) Contributions to the parameter γ have been assumed to result from a combination of...discretization, the Saha temperatures of the higher states (green, red and blue solid curves) overshoot Te and relaxes with Th, indicating over

229Thorium-doped calcium fluoride for nuclear laser spectroscopy.

PubMed

Dessovic, P; Mohn, P; Jackson, R A; Winkler, G; Schreitl, M; Kazakov, G; Schumm, T

2014-03-12

The (229)thorium isotope presents an extremely low-energy isomer state of the nucleus which is expected around 7.8 eV, in the vacuum ultraviolet (VUV) regime. This unique system may bridge between atomic and nuclear physics, enabling coherent manipulation and precision spectroscopy of nuclear quantum states using laser light. It has been proposed to implant (229)thorium into VUV transparent crystal matrices to facilitate laser spectroscopy and possibly realize a solid-state nuclear clock. In this work, we validate the feasibility of this approach by computer modelling of thorium doping into calcium fluoride single crystals. Using atomistic modelling and full electronic structure calculations, we find a persistent large band gap and no additional electronic levels emerging in the middle of the gap due to the presence of the dopant, which should allow direct optical interrogation of the nuclear transition.Based on the electronic structure, we estimate the thorium nuclear quantum levels within the solid-state environment. Precision laser spectroscopy of these levels will allow the study of a broad range of crystal field effects, transferring Mössbauer spectroscopy into the optical regime.

Dynamics of ultrathin metal films on amorphous substrates under fast thermal processing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Favazza, Christopher; Kalyanaraman, Ramki; Sureshkumar, Radhakrishna

A mathematical model is developed to analyze the growth/decay rate of surface perturbations of an ultrathin metal film on an amorphous substrate (SiO{sub 2}). The formulation combines the approach of Mullins [W. W. Mullins, J. Appl. Phys. 30, 77 (1959)] for bulk surfaces, in which curvature-driven mass transport and surface deformation can occur by surface/volume diffusion and evaporation-condensation processes, with that of Spencer et al. [B. J. Spencer, P. W. Voorhees, and S. H. Davis, Phys. Rev. Lett. 67, 26 (1991)] to describe solid-state transport in thin films under epitaxial strain. Modifications of the Mullins model to account for thin-filmmore » boundary conditions result in qualitatively different dispersion relationships especially in the limit as kh{sub o}<<1, where k is the wavenumber of the perturbation and h{sub o} is the unperturbed film height. The model is applied to study the relative rate of solid-state mass transport as compared to that of liquid phase dewetting in a thin film subjected to a fast thermal pulse. Specifically, we have recently shown that multiple cycles of nanosecond (ns) pulsed laser melting and resolidification of ultrathin metal films on amorphous substrates can lead to the formation of various types of spatially ordered nanostructures [J. Trice, D. Thomas, C. Favazza, R. Sureshkumar, and R. Kalyanaraman, Phys. Rev. B 75, 235439 (2007)]. The pattern formation has been attributed to the dewetting of the thin film by a hydrodynamic instability. In such experiments the film is in the solid state during a substantial fraction of each thermal cycle. However, results of a linear stability analysis based on the aforementioned model suggest that solid-state mass transport has a negligible effect on morphological changes of the surface. Further, a qualitative analysis of the effect of thermoelastic stress, induced by the rapid temperature changes in the film-substrate bilayer, suggests that stress relaxation does not appreciably contribute to surface deformation. Hence, surface deformation caused by liquid phase instabilities is rapidly quenched-in during the cooling phase. This deformed state is further evolved by subsequent laser pulses. These results have implications to developing accurate computer simulations of thin-film dewetting by energetic beams aimed at the manufacturing of optically active nanoscale materials for applications including information processing, optical devices, and solar energy harvesting.« less

Dynamics of ultrathin metal films on amorphous substrates under fast thermal processing

NASA Astrophysics Data System (ADS)

Favazza, Christopher; Kalyanaraman, Ramki; Sureshkumar, Radhakrishna

2007-11-01

A mathematical model is developed to analyze the growth/decay rate of surface perturbations of an ultrathin metal film on an amorphous substrate (SiO2). The formulation combines the approach of Mullins [W. W. Mullins, J. Appl. Phys. 30, 77 (1959)] for bulk surfaces, in which curvature-driven mass transport and surface deformation can occur by surface/volume diffusion and evaporation-condensation processes, with that of Spencer etal . [B. J. Spencer, P. W. Voorhees, and S. H. Davis, Phys. Rev. Lett. 67, 26 (1991)] to describe solid-state transport in thin films under epitaxial strain. Modifications of the Mullins model to account for thin-film boundary conditions result in qualitatively different dispersion relationships especially in the limit as kho≪1, where k is the wavenumber of the perturbation and ho is the unperturbed film height. The model is applied to study the relative rate of solid-state mass transport as compared to that of liquid phase dewetting in a thin film subjected to a fast thermal pulse. Specifically, we have recently shown that multiple cycles of nanosecond (ns) pulsed laser melting and resolidification of ultrathin metal films on amorphous substrates can lead to the formation of various types of spatially ordered nanostructures [J. Trice, D. Thomas, C. Favazza, R. Sureshkumar, and R. Kalyanaraman, Phys. Rev. B 75, 235439 (2007)]. The pattern formation has been attributed to the dewetting of the thin film by a hydrodynamic instability. In such experiments the film is in the solid state during a substantial fraction of each thermal cycle. However, results of a linear stability analysis based on the aforementioned model suggest that solid-state mass transport has a negligible effect on morphological changes of the surface. Further, a qualitative analysis of the effect of thermoelastic stress, induced by the rapid temperature changes in the film-substrate bilayer, suggests that stress relaxation does not appreciably contribute to surface deformation. Hence, surface deformation caused by liquid phase instabilities is rapidly quenched-in during the cooling phase. This deformed state is further evolved by subsequent laser pulses. These results have implications to developing accurate computer simulations of thin-film dewetting by energetic beams aimed at the manufacturing of optically active nanoscale materials for applications including information processing, optical devices, and solar energy harvesting.

Equation of state of solid, liquid and gaseous tantalum from first principles

DOE PAGES

Miljacic, Ljubomir; Demers, Steven; Hong, Qi-Jun; ...

2015-09-18

Here, we present ab initio calculations of the phase diagram and the equation of state of Ta in a wide range of volumes and temperatures, with volumes from 9 to 180 Å 3/atom, temperature as high as 20000 K, and pressure up to 7 Mbars. The calculations are based on first principles, in combination with techniques of molecular dynamics, thermodynamic integration, and statistical modeling. Multiple phases are studied, including the solid, fluid, and gas single phases, as well as two-phase coexistences. We calculate the critical point by direct molecular dynamics sampling, and extend the equation of state to very lowmore » density through virial series fitting. The accuracy of the equation of state is assessed by comparing both the predicted melting curve and the critical point with previous experimental and theoretical investigations.« less

Optofluidic devices with integrated solid-state nanopores

PubMed Central

Hawkins, Aaron R.; Schmidt, Holger

2016-01-01

This review (with 90 refs.) covers the state of the art in optofluidic devices with integrated solid-state nanopores for use in detection and sensing. Following an introduction into principles of optofluidics and solid-state nanopore technology, we discuss features of solid-state nanopore based assays using optofluidics. This includes the incorporation of solid-state nanopores into optofluidic platforms based on liquid-core anti-resonant reflecting optical waveguides (ARROWs), methods for their fabrication, aspects of single particle detection and particle manipulation. We then describe the new functionalities provided by solid-state nanopores integrated into optofluidic chips, in particular acting as smart gates for correlated electro-optical detection and discrimination of nanoparticles. This enables the identification of viruses and λ-DNA, particle trajectory simulations, enhancing sensitivity by tuning the shape of nanopores. The review concludes with a summary and an outlook. PMID:27046940

Carbon-Based Solid-State Calcium Ion-Selective Microelectrode and Scanning Electrochemical Microscopy: A Quantitative Study of pH-Dependent Release of Calcium Ions from Bioactive Glass.

PubMed

Ummadi, Jyothir Ganesh; Downs, Corey J; Joshi, Vrushali S; Ferracane, Jack L; Koley, Dipankar

2016-03-15

Solid-state ion-selective electrodes are used as scanning electrochemical microscope (SECM) probes because of their inherent fast response time and ease of miniaturization. In this study, we report the development of a solid-state, low-poly(vinyl chloride), carbon-based calcium ion-selective microelectrode (Ca(2+)-ISME), 25 μm in diameter, capable of performing an amperometric approach curve and serving as a potentiometric sensor. The Ca(2+)-ISME has a broad linear response range of 5 μM to 200 mM with a near Nernstian slope of 28 mV/log[a(Ca(2+))]. The calculated detection limit for Ca(2+)-ISME is 1 μM. The selectivity coefficients of this Ca(2+)-ISME are log K(Ca(2+),A) = -5.88, -5.54, and -6.31 for Mg(2+), Na(+), and K(+), respectively. We used this new type of Ca(2+)-ISME as an SECM probe to quantitatively map the chemical microenvironment produced by a model substrate, bioactive glass (BAG). In acidic conditions (pH 4.5), BAG was found to increase the calcium ion concentration from 0.7 mM ([Ca(2+)] in artificial saliva) to 1.4 mM at 20 μm above the surface. In addition, a solid-state dual SECM pH probe was used to correlate the release of calcium ions with the change in local pH. Three-dimensional pH and calcium ion distribution mapping were also obtained by using these solid-state probes. The quantitative mapping of pH and Ca(2+) above the BAG elucidates the effectiveness of BAG in neutralizing and releasing calcium ions in acidic conditions.

Application of the PM6 method to modeling the solid state

PubMed Central

2008-01-01

The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated. Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted structures of a small number of solids. The origin of these errors was investigated, and a strategy for improving the method proposed. Figure Detail of Structure of Dihydrogen Phosphate in KH2PO4 (upper pair) and in (CH3)4NH2PO4. (Footnote): X-ray structures on left, PM6 structure on right. Electronic supplementary material The online version of this article (doi:10.1007/s00894-008-0299-7) contains supplementary material, which is available to authorized users. PMID:18449579

Comparison of kinetic model for biogas production from corn cob

NASA Astrophysics Data System (ADS)

Shitophyta, L. M.; Maryudi

2018-04-01

Energy demand increases every day, while the energy source especially fossil energy depletes increasingly. One of the solutions to overcome the energy depletion is to provide renewable energies such as biogas. Biogas can be generated by corn cob and food waste. In this study, biogas production was carried out by solid-state anaerobic digestion. The steps of biogas production were the preparation of feedstock, the solid-state anaerobic digestion, and the measurement of biogas volume. This study was conducted on TS content of 20%, 22%, and 24%. The aim of this research was to compare kinetic models of biogas production from corn cob and food waste as a co-digestion using the linear, exponential equation, and first-kinetic models. The result showed that the exponential equation had a better correlation than the linear equation on the ascending graph of biogas production. On the contrary, the linear equation had a better correlation than the exponential equation on the descending graph of biogas production. The correlation values on the first-kinetic model had the smallest value compared to the linear and exponential models.

On bifurcation in dynamics of hemispherical resonator gyroscope

NASA Astrophysics Data System (ADS)

Volkov, D. Yu.; Galunova, K. V.

2018-05-01

A mathematical model of wave solid-state gyro (HRG) are constructed. Wave pattern of resonant oscillations was studied applying normal form method. We calculate the Birkhoff-Gustavson normal form of unterturbed system.

Solid state electro-optic color filter and iris

NASA Technical Reports Server (NTRS)

1975-01-01

A pair of solid state electro-optic filters (SSEF) in a binocular holder were designed and fabricated for evaluation of field sequential stereo TV applications. The electronic circuitry for use with the stereo goggles was designed and fabricated, requiring only an external video input. A polarizing screen suitable for attachment to various size TV monitors for use in conjunction with the stereo goggles was designed and fabricated. An improved engineering model 2 filter was fabricated using the bonded holder technique developed previously and integrated to a GCTA color TV camera. An engineering model color filter was fabricated and assembled using PLZT control elements. In addition, a ruggedized holder assembly was designed, fabricated and tested. This assembly provides electrical contacts, high voltage protection, and support for the fragile PLZT disk, and also permits mounting and optical alignment of the associated polarizers.

Observation of Topological Links Associated with Hopf Insulators in a Solid-State Quantum Simulator

NASA Astrophysics Data System (ADS)

Yuan, X.-X.; He, L.; Wang, S.-T.; Deng, D.-L.; Wang, F.; Lian, W.-Q.; Wang, X.; Zhang, C.-H.; Zhang, H.-L.; Chang, X.-Y.; Duan, L.-M.

2017-06-01

Hopf insulators are intriguing three-dimensional topological insulators characterized by an integer topological invariant. They originate from the mathematical theory of Hopf fibration and epitomize the deep connection between knot theory and topological phases of matter, which distinguishes them from other classes of topological insulators. Here, we implement a model Hamiltonian for Hopf insulators in a solid-state quantum simulator and report the first experimental observation of their topological properties, including fascinating topological links associated with the Hopf fibration and the integer-valued topological invariant obtained from a direct tomographic measurement. Our observation of topological links and Hopf fibration in a quantum simulator opens the door to probe rich topological properties of Hopf insulators in experiments. The quantum simulation and probing methods are also applicable to the study of other intricate three-dimensional topological model Hamiltonians.

Squeezed Dirac and topological magnons in a bosonic honeycomb optical lattice

NASA Astrophysics Data System (ADS)

Owerre, S. A.; Nsofini, J.

2017-11-01

Quantum information storage using charge-neutral quasiparticles is expected to play a crucial role in the future of quantum computers. In this regard, magnons or collective spin-wave excitations in solid-state materials are promising candidates in the future of quantum computing. Here, we study the quantum squeezing of Dirac and topological magnons in a bosonic honeycomb optical lattice with spin-orbit interaction by utilizing the mapping to quantum spin-1/2 XYZ Heisenberg model on the honeycomb lattice with discrete Z2 symmetry and a Dzyaloshinskii-Moriya interaction. We show that the squeezed magnons can be controlled by the Z2 anisotropy and demonstrate how the noise in the system is periodically modified in the ferromagnetic and antiferromagnetic phases of the model. Our results also apply to solid-state honeycomb (anti)ferromagnetic insulators.

Squeezed Dirac and Topological Magnons in a Bosonic Honeycomb Optical Lattice.

PubMed

Owerre, Solomon; Nsofini, Joachim

2017-09-20

Quantum information storage using charge-neutral quasiparticles are expected to play a crucial role in the future of quantum computers. In this regard, magnons or collective spin-wave excitations in solid-state materials are promising candidates in the future of quantum computing. Here, we study the quantum squeezing of Dirac and topological magnons in a bosonic honeycomb optical lattice with spin-orbit interaction by utilizing the mapping to quantum spin-$1/2$ XYZ Heisenberg model on the honeycomb lattice with discrete Z$_2$ symmetry and a Dzyaloshinskii-Moriya interaction. We show that the squeezed magnons can be controlled by the Z$_2$ anisotropy and demonstrate how the noise in the system is periodically modified in the ferromagnetic and antiferromagnetic phases of the model. Our results also apply to solid-state honeycomb (anti)ferromagnetic insulators. . © 2017 IOP Publishing Ltd.

Squeezed Dirac and topological magnons in a bosonic honeycomb optical lattice.

PubMed

Owerre, S A; Nsofini, J

2017-10-19

Quantum information storage using charge-neutral quasiparticles is expected to play a crucial role in the future of quantum computers. In this regard, magnons or collective spin-wave excitations in solid-state materials are promising candidates in the future of quantum computing. Here, we study the quantum squeezing of Dirac and topological magnons in a bosonic honeycomb optical lattice with spin-orbit interaction by utilizing the mapping to quantum spin-[Formula: see text] XYZ Heisenberg model on the honeycomb lattice with discrete Z 2 symmetry and a Dzyaloshinskii-Moriya interaction. We show that the squeezed magnons can be controlled by the Z 2 anisotropy and demonstrate how the noise in the system is periodically modified in the ferromagnetic and antiferromagnetic phases of the model. Our results also apply to solid-state honeycomb (anti)ferromagnetic insulators.

The structure of poly(carbonsuboxide) on the atomic scale: a solid-state NMR study.

PubMed

Schmedt auf der Günne, Jörn; Beck, Johannes; Hoffbauer, Wilfried; Krieger-Beck, Petra

2005-07-18

In this contribution we present a study of the structure of amorphous poly(carbonsuboxide) (C3O2)x by 13C solid-state NMR spectroscopy supported by infrared spectroscopy and chemical analysis. Poly(carbonsuboxide) was obtained by polymerization of carbonsuboxide C3O2, which in turn was synthesized from malonic acid bis(trimethylsilylester). Two different 13C labeling schemes were applied to probe inter- and intramonomeric bonds in the polymer by dipolar solid-state NMR methods and also to allow quantitative 13C MAS NMR spectra. Four types of carbon environments can be distinguished in the NMR spectra. Double-quantum and triple-quantum 2D correlation experiments were used to assign the observed peaks using the through-space and through-bond dipolar coupling. In order to obtain distance constraints for the intermonomeric bonds, double-quantum constant-time experiments were performed. In these experiments an additional filter step was applied to suppress contributions from not directly bonded 13C,13C spin pairs. The 13C NMR intensities, chemical shifts, connectivities and distances gave constraints for both the polymerization mechanism and the short-range order of the polymer. The experimental results were complemented by bond lengths predicted by density functional theory methods for several previously suggested models. Based on the presented evidence we can unambiguously exclude models based on gamma-pyronic units and support models based on alpha-pyronic units. The possibility of planar ladder- and bracelet-like alpha-pyronic structures is discussed.

A theoretical perspective on the accuracy of rotational resonance (R 2)-based distance measurements in solid-state NMR

NASA Astrophysics Data System (ADS)

Pandey, Manoj Kumar; Ramachandran, Ramesh

2010-03-01

The application of solid-state NMR methodology for bio-molecular structure determination requires the measurement of constraints in the form of 13C-13C and 13C-15N distances, torsion angles and, in some cases, correlation of the anisotropic interactions. Since the availability of structurally important constraints in the solid state is limited due to lack of sufficient spectral resolution, the accuracy of the measured constraints become vital in studies relating the three-dimensional structure of proteins to its biological functions. Consequently, the theoretical methods employed to quantify the experimental data become important. To accentuate this aspect, we re-examine analytical two-spin models currently employed in the estimation of 13C-13C distances based on the rotational resonance (R 2) phenomenon. Although the error bars for the estimated distances tend to be in the range 0.5-1.0 Å, R 2 experiments are routinely employed in a variety of systems ranging from simple peptides to more complex amyloidogenic proteins. In this article we address this aspect by highlighting the systematic errors introduced by analytical models employing phenomenological damping terms to describe multi-spin effects. Specifically, the spin dynamics in R 2 experiments is described using Floquet theory employing two different operator formalisms. The systematic errors introduced by the phenomenological damping terms and their limitations are elucidated in two analytical models and analysed by comparing the results with rigorous numerical simulations.

Thermal conductivity of carbon nanotubes and graphene in epoxy nanofluids and nanocomposites

PubMed Central

2011-01-01

We employed an easy and direct method to measure the thermal conductivity of epoxy in the liquid (nanofluid) and solid (nanocomposite) states using both rodlike and platelet-like carbon-based nanostructures. Comparing the experimental results with the theoretical model, an anomalous enhancement was obtained with multiwall carbon nanotubes, probably due to their layered structure and lowest surface resistance. Puzzling results for functionalized graphene sheet nanocomposites suggest that phonon coupling of the vibrational modes of the graphene and of the polymeric matrix plays a dominant role on the thermal conductivities of the liquid and solid states. PACS: 74.25.fc; 81.05.Qk; 81.07.Pr. PMID:22133094

Dehydration of detomidine hydrochloride monohydrate.

PubMed

Veldre, K; Actiņš, A; Jaunbergs, J

2011-10-09

The thermodynamic stability of detomidine hydrochloride monohydrate has been evaluated on the basis of phase transition kinetics in solid state. A method free of empirical models was used for the treatment of kinetic data, and compared to several known solid state kinetic data processing methods. Phase transitions were monitored by powder X-ray diffraction (PXRD) and thermal analysis. Full PXRD profiles were used for determining the phase content instead of single reflex intensity measurements, in order to minimize the influence of particle texture. We compared the applicability of isothermal and nonisothermal methods to our investigation of detomidine hydrochlorine monohydrate dehydration. Copyright © 2011 Elsevier B.V. All rights reserved.

The mathematical and computer modeling of the worm tool shaping

NASA Astrophysics Data System (ADS)

Panchuk, K. L.; Lyashkov, A. A.; Ayusheev, T. V.

2017-06-01

Traditionally mathematical profiling of the worm tool is carried out on the first T. Olivier method, known in the theory of gear gearings, with receiving an intermediate surface of the making lath. It complicates process of profiling and its realization by means of computer 3D-modeling. The purpose of the work is the improvement of mathematical model of profiling and its realization based on the methods of 3D-modeling. Research problems are: receiving of the mathematical model of profiling which excludes the presence of the making lath in it; realization of the received model by means of frame and superficial modeling; development and approbation of technology of solid-state modeling for the solution of the problem of profiling. As the basic, the kinematic method of research of the mutually envelope surfaces is accepted. Computer research is executed by means of CAD based on the methods of 3D-modeling. We have developed mathematical model of profiling of the worm tool; frame, superficial and solid-state models of shaping of the mutually enveloping surfaces of the detail and the tool are received. The offered mathematical models and the technologies of 3D-modeling of shaping represent tools for theoretical and experimental profiling of the worm tool. The results of researches can be used at design of metal-cutting tools.

First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries

DOE PAGES

Zhu, Yizhou; He, Xingfeng; Mo, Yifei

2015-12-11

All-solid-state Li-ion batteries based on ceramic solid electrolyte materials are a promising next-generation energy storage technology with high energy density and enhanced cycle life. The poor interfacial conductance is one of the key limitations in enabling all-solid-state Li-ion batteries. However, the origin of this poor conductance has not been understood, and there is limited knowledge about the solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries. In this paper, we performed first principles calculations to evaluate the thermodynamics of the interfaces between solid electrolyte and electrode materials and to identify the chemical and electrochemical stabilities of these interfaces. Our computation results revealmore » that many solid electrolyte–electrode interfaces have limited chemical and electrochemical stability, and that the formation of interphase layers is thermodynamically favorable at these interfaces. These formed interphase layers with different properties significantly affect the electrochemical performance of all-solid-state Li-ion batteries. The mechanisms of applying interfacial coating layers to stabilize the interface and to reduce interfacial resistance are illustrated by our computation. This study demonstrates a computational scheme to evaluate the chemical and electrochemical stability of heterogeneous solid interfaces. Finally, the enhanced understanding of the interfacial phenomena provides the strategies of interface engineering to improve performances of all-solid-state Li-ion batteries.« less

Physical solid-state properties and dissolution of sustained-release matrices of polyvinylacetate.

PubMed

Gonzalez Novoa, Gelsys Ananay; Heinämäki, Jyrki; Mirza, Sabir; Antikainen, Osmo; Colarte, Antonio Iraizoz; Paz, Alberto Suzarte; Yliruusi, Jouko

2005-02-01

Solid-state compatibility and in vitro dissolution of direct-compressed sustained-release matrices of polyvinylacetate (PVAc) and polyvinylpyrrolidone (PVP) containing ibuprofen as a model drug were studied. Polyvinylalcohol (PVA) was used as an alternative water-soluble polymer to PVP. Differential scanning calorimetry (DSC) and powder X-ray diffractometry (PXRD) were used for characterizing solid-state polymer-polymer and drug-polymer interactions. The mechanical treatment for preparing physical mixtures of polyvinyl polymers and the drug (i.e. simple blending or stressed cogrinding) was shown not to affect the physical state of the drug and the polymers. With the drug-polymer mixtures the endothermic effect due to drug melting was always evident, but a considerable modification of the melting point of the drug in physical binary mixtures (drug:PVP) was observed, suggesting some interaction between the two. On the other hand, the lack of a significant shift of the melting endothermic peak of the drug in physical tertiary drug-polymer mixtures revealed no evidence of solid-state interaction between the drug and the present polymers. Sustained-release dissolution profiles were achieved from the direct-compressed matrices made from powder mixtures of the drug and PVAc combined with PVP, and the proportion of PVAc in the mixture clearly altered the drug release profiles in vitro. The drug release from the present matrix systems is controlled by both diffusion of the drug through the hydrate matrix and the erosion of the matrix itself.

An extrapolation scheme for solid-state NMR chemical shift calculations

NASA Astrophysics Data System (ADS)

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.

On transient rheology and glacial isostasy

NASA Technical Reports Server (NTRS)

Yuen, David A.; Sabadini, Roberto C. A.; Gasperini, Paolo; Boschi, Enzo

1986-01-01

The effect of transient creep on the inference of long-term mantle viscosity is investigated using theoretical predictions from self-gravitating, layered earth models with Maxwell, Burgers' body, and standard linear solid rheologies. The interaction between transient and steady-state rheologies is studied. The responses of the standard linear solid and Burgers' body models to transient creep in the entire mantle, and of the Burgers' body and Maxwell models to creep in the lower mantle are described. The models' responses are examined in terms of the surface displacement, free air gravity anomaly, wander of the rotation pole, and the secular variation of the degree 2 zonal coefficient of the earth's gravitational potential field. The data reveal that transient creep cannot operate throughout the entire mantle.

Discrete Particle Model for Porous Media Flow using OpenFOAM at Intel Xeon Phi Coprocessors

NASA Astrophysics Data System (ADS)

Shang, Zhi; Nandakumar, Krishnaswamy; Liu, Honggao; Tyagi, Mayank; Lupo, James A.; Thompson, Karten

2015-11-01

The discrete particle model (DPM) in OpenFOAM was used to study the turbulent solid particle suspension flows through the porous media of a natural dual-permeability rock. The 2D and 3D pore geometries of the porous media were generated by sphere packing with the radius ratio of 3. The porosity is about 38% same as the natural dual-permeability rock. In the 2D case, the mesh cells reach 5 million with 1 million solid particles and in the 3D case, the mesh cells are above 10 million with 5 million solid particles. The solid particles are distributed by Gaussian distribution from 20 μm to 180 μm with expectation as 100 μm. Through the numerical simulations, not only was the HPC studied using Intel Xeon Phi Coprocessors but also the flow behaviors of large scale solid suspension flows in porous media were studied. The authors would like to thank the support by IPCC@LSU-Intel Parallel Computing Center (LSU # Y1SY1-1) and the HPC resources at Louisiana State University (http://www.hpc.lsu.edu).

Investigation of process temperature and screw speed on properties of a pharmaceutical solid dispersion using corotating and counter-rotating twin-screw extruders.

PubMed

Keen, Justin M; Martin, Charlie; Machado, Augie; Sandhu, Harpreet; McGinity, James W; DiNunzio, James C

2014-02-01

The use of corotating twin screw hot-melt extruders to prepare amorphous drug/polymer systems has become commonplace. As small molecule drug candidates exiting discovery pipelines trend towards higher MW and become more structurally complicated, the acceptable operating space shifts below the drug melting point. The objective of this research is to investigate the extrusion process space, which should be selected to ensure that the drug is solubilized in the polymer with minimal thermal exposure, is critical in ensuring the performance, stability and purity of the solid dispersion. The properties of a model solid dispersion were investigated using both corotating and counter-rotating hot-melt twin-screw extruders operated at various temperatures and screw speeds. The solid state and dissolution performance of the resulting solid dispersions was investigated and evaluated in context of thermodynamic predictions from Flory-Huggins Theory. In addition, the residence time distributions were measured using a tracer, modelled and characterized. The amorphous content in the resulting solid dispersions was dependent on the combination of screw speed, temperature and operating mode. The counter-rotating extruder was observed to form amorphous solid dispersions at a slightly lower temperature and with a narrower residence time distribution, which also exhibited a more desirable shape. © 2013 Royal Pharmaceutical Society.

Solid-state rechargeable magnesium battery

DOEpatents

Shao, Yuyan; Liu, Jun; Liu, Tianbiao; Li, Guosheng

2016-09-06

Embodiments of a solid-state electrolyte comprising magnesium borohydride, polyethylene oxide, and optionally a Group IIA or transition metal oxide are disclosed. The solid-state electrolyte may be a thin film comprising a dispersion of magnesium borohydride and magnesium oxide nanoparticles in polyethylene oxide. Rechargeable magnesium batteries including the disclosed solid-state electrolyte may have a coulombic efficiency .gtoreq.95% and exhibit cycling stability for at least 50 cycles.

Solid State Research, 1980:1.

DTIC Science & Technology

1980-02-15

ESD-TR-79-325 H 1 Solid State Research 1980 Prepared under Electronic Systems Division Contract FI%28-80-C-0002 by Lincoln Laboratory MASSkCHIISETTS...it is no longer needed. MASSACHUSETTS IN*STITUTE OF TECHNOLOGY LINCOLN LABORATORY V SOLID STATE RESEARCH QUARTERLY TECHNICAL SUMMARY REPORT I NOVEMBER...January 1990. The topics covered a-e Solid State Device Research , Quantum Electronics, Materials Rese.rch, Microelec- tronics, and Analog Device

Integrated Interface Strategy toward Room Temperature Solid-State Lithium Batteries.

PubMed

Ju, Jiangwei; Wang, Yantao; Chen, Bingbing; Ma, Jun; Dong, Shanmu; Chai, Jingchao; Qu, Hongtao; Cui, Longfei; Wu, Xiuxiu; Cui, Guanglei

2018-04-25

Solid-state lithium batteries have drawn wide attention to address the safety issues of power batteries. However, the development of solid-state lithium batteries is substantially limited by the poor electrochemical performances originating from the rigid interface between solid electrodes and solid-state electrolytes. In this work, a composite of poly(vinyl carbonate) and Li 10 SnP 2 S 12 solid-state electrolyte is fabricated successfully via in situ polymerization to improve the rigid interface issues. The composite electrolyte presents a considerable room temperature conductivity of 0.2 mS cm -1 , an electrochemical window exceeding 4.5 V, and a Li + transport number of 0.6. It is demonstrated that solid-state lithium metal battery of LiFe 0.2 Mn 0.8 PO 4 (LFMP)/composite electrolyte/Li can deliver a high capacity of 130 mA h g -1 with considerable capacity retention of 88% and Coulombic efficiency of exceeding 99% after 140 cycles at the rate of 0.5 C at room temperature. The superior electrochemical performance can be ascribed to the good compatibility of the composite electrolyte with Li metal and the integrated compatible interface between solid electrodes and the composite electrolyte engineered by in situ polymerization, which leads to a significant interfacial impedance decrease from 1292 to 213 Ω cm 2 in solid-state Li-Li symmetrical cells. This work provides vital reference for improving the interface compatibility for room temperature solid-state lithium batteries.

Growing large columnar grains of CH3NH3PbI3 using the solid-state reaction method enhanced by less-crystallized nanoporous PbI2 films

NASA Astrophysics Data System (ADS)

Zheng, Huifeng; Wang, Weiqi; Liu, Yangqiao; Sun, Jing

2017-03-01

Compact, pinhole-free and PbI2-free perovskite films, are desirable for high-performance perovskite solar cells (PSCs), especially if large columnar grains are obtained in which the adverse effects of grain boundaries will be minimized. However, the conventional solid-state reaction methods, originated from the two-step method, failed to grow columnar grains of CH3NH3PbI3 in a facile way. Here, we demonstrate a strategy for growing large columnar grains of CH3NH3PbI3, by less-crystallized nanoporous PbI2 (ln-PbI2) film enhanced solid-state reaction method. We demonstrated columnar grains were obtainable only when ln-PbI2 films were applied. Therefore, the replacement of compact PbI2 by ln-PbI2 in the solid-sate reaction, leads to higher power conversion efficiency, better reproducibility, better stability and less hysteresis. Furthermore, by systematically investigating the effects of annealing temperature and duration, we found that an annealing temperature ≥120 °C was also critical for growing columnar grains. With the optimal process, a champion efficiency of 16.4% was obtained and the average efficiency reached 14.2%. Finally, the mechanism of growing columnar grains was investigated, in which a VPb″ -assisted hooping model was proposed. This work reveals the origins of grain growth in the solid-state reaction method, which will contribute to preparing high quality perovskite films with much larger columnar grains.

Modified Reference SPS with Solid State Transmitting Antenna

NASA Technical Reports Server (NTRS)

Woodcock, G. R.; Sperber, B. R.

1980-01-01

The development of solid state microwave power amplifiers for a solar power satellite transmitting antenna is discussed. State-of-the-art power-added efficiency, gain, and single device power of various microwave solid state devices are compared. The GaAs field effect transistors and the Si-bipolar transistors appear potentially feasible for solar power satellite use. The integration of solid state devices into antenna array elements is examined and issues concerning antenna integration and consequent satellite configurations are examined.

Surface temperatures and glassy state investigations in tribology, part 2

NASA Technical Reports Server (NTRS)

Bair, S. S.; Winer, W. O.

1979-01-01

Measurements of lubricant shear rheological behavior in the amorphous solid region and near the liquid solid transition are reported. Elastic, plastic and viscous behavior was observed. The maximum yield shear stress (limiting shear stress) is a function of temperature and pressure and is believed to be the property which determines the maximum traction in elastohydrodynamic contacts such as traction drives. A shear rheological model based on primary laboratory data is proposed for concentrated contact lubrication. The model is Maxwell model modified with a limiting shear stress. Three material properties are required: low shear stress viscosity, limiting elastic shear modulus, and the limiting shear stress the material can withstand. All three are functions of temperature and pressure.

The role of chemistry and pH of solid surfaces for specific adsorption of biomolecules in solution--accurate computational models and experiment.

PubMed

Heinz, Hendrik

2014-06-18

Adsorption of biomolecules and polymers to inorganic nanostructures plays a major role in the design of novel materials and therapeutics. The behavior of flexible molecules on solid surfaces at a scale of 1-1000 nm remains difficult and expensive to monitor using current laboratory techniques, while playing a critical role in energy conversion and composite materials as well as in understanding the origin of diseases. Approaches to implement key surface features and pH in molecular models of solids are explained, and distinct mechanisms of peptide recognition on metal nanostructures, silica and apatite surfaces in solution are described as illustrative examples. The influence of surface energies, specific surface features and protonation states on the structure of aqueous interfaces and selective biomolecular adsorption is found to be critical, comparable to the well-known influence of the charge state and pH of proteins and surfactants on their conformations and assembly. The representation of such details in molecular models according to experimental data and available chemical knowledge enables accurate simulations of unknown complex interfaces in atomic resolution in quantitative agreement with independent experimental measurements. In this context, the benefits of a uniform force field for all material classes and of a mineral surface structure database are discussed.

Solid-State NMR Studies of Amyloid Materials: A Protocol to Define an Atomic Model of Aβ(1-42) in Amyloid Fibrils.

PubMed

Xiao, Yiling; McElheny, Dan; Hoshi, Minako; Ishii, Yoshitaka

2018-01-01

Intense efforts have been made to understand the molecular structures of misfolded amyloid β (Aβ) in order to gain insight into the pathological mechanism of Alzheimer's disease. Solid-state NMR spectroscopy (SSNMR) is considered a primary tool for elucidating the structures of insoluble and noncrystalline amyloid fibrils and other amyloid assemblies. In this chapter, we describe a detailed protocol to obtain the first atomic model of the 42-residue human Aβ peptide Aβ(1-42) in structurally homogeneous amyloid fibrils from our recent SSNMR study (Nat Struct Mol Biol 22:499-505, 2015). Despite great biological and clinical interest in Aβ(1-42) fibrils, their structural details have been long-elusive until this study. The protocol is divided into four sections. First, the solid-phase peptide synthesis (SPPS) and purification of monomeric Aβ(1-42) is described. We illustrate a controlled incubation method to prompt misfolding of Aβ(1-42) into homogeneous amyloid fibrils in an aqueous solution with fragmented Aβ(1-42) fibrils as seeds. Next, we detail analysis of Aβ(1-42) fibrils by SSNMR to obtain structural restraints. Finally, we describe methods to construct atomic models of Aβ(1-42) fibrils based on SSNMR results through two-stage molecular dynamics calculations.

Updated estimates of long-term average dissolved-solids loading in streams and rivers of the Upper Colorado River Basin

USGS Publications Warehouse

Tillman, Fred D.; Anning, David W.

2014-01-01

The Colorado River and its tributaries supply water to more than 35 million people in the United States and 3 million people in Mexico, irrigating over 4.5 million acres of farmland, and annually generating about 12 billion kilowatt hours of hydroelectric power. The Upper Colorado River Basin, part of the Colorado River Basin, encompasses more than 110,000 mi2 and is the source of much of more than 9 million tons of dissolved solids that annually flows past the Hoover Dam. High dissolved-solids concentrations in the river are the cause of substantial economic damages to users, primarily in reduced agricultural crop yields and corrosion, with damages estimated to be greater than 300 million dollars annually. In 1974, the Colorado River Basin Salinity Control Act created the Colorado River Basin Salinity Control Program to investigate and implement a broad range of salinity control measures. A 2009 study by the U.S. Geological Survey, supported by the Salinity Control Program, used the Spatially Referenced Regressions on Watershed Attributes surface-water quality model to examine dissolved-solids supply and transport within the Upper Colorado River Basin. Dissolved-solids loads developed for 218 monitoring sites were used to calibrate the 2009 Upper Colorado River Basin Spatially Referenced Regressions on Watershed Attributes dissolved-solids model. This study updates and develops new dissolved-solids loading estimates for 323 Upper Colorado River Basin monitoring sites using streamflow and dissolved-solids concentration data through 2012, to support a planned Spatially Referenced Regressions on Watershed Attributes modeling effort that will investigate the contributions to dissolved-solids loads from irrigation and rangeland practices.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hurtubise, R.J.

Interaction models were developed for moisture effects on room-temperature fluorescence (RTF) and room-temperature phosphorescence (RTP) of compounds adsorbed on filter paper. The models described both dynamic and matrix quenching and also related the Young modulus of filter paper to quenching of phosphor on moist filter paper. Photophysical parameters for lumiphors in solution and on solid matrices were compared. Results showed that for some compounds, solid-matrix luminescence has greater analytical potential than solution luminescence. Also, the solid-matrix systems into one of two categories depending on how the intersystem crossing rate constants change with temperature. The first study was carried out onmore » effects of heavy atom on solid-matrix luminescence. With some heavy atoms, maximum solid-matrix phosphorescence quantum yield was obtained at room temperature, and there was no need to use low temperature to obtain a strong phosphorescence signal. By studying solid-matrix luminescence properties of phosphors adsorbed on sodium acetate and deuterated sodium acetate, an interaction model was developed for p-aminobenzoic acid anion adsorbed on sodium acetate. It was shown that the energy-gap law was applicable to solid-matrix luminescence. Also, deuterated phenanthrene and undeuterated phenanthrene were used to study nonradiative transition of excited triplet state of adsorbed phosphors. Heat capacities of several solid matrices were obtained vs temperature and related to vibrational coupling of solid matrix with phosphor. Photophysical study was performed on the hydrolysis products of benzo(a)pyrene-DNA adducts. Also, an analytical method was developed for tetrols in human lung fractions. Work was initiated on the formation of room temperature glasses with glucose and trehalose. Also, work has begun for the development of an oxygen sensor by measuring the RTP quenching of triphenylene on filter paper.« less

Modeling the hydrodynamic and electrochemical efficiency of semi-solid flow batteries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brunini, VE; Chiang, YM; Carter, WC

2012-05-01

A mathematical model of flow cell operation incorporating hydrodynamic and electrochemical effects in three dimensions is developed. The model and resulting simulations apply to recently demonstrated high energy-density semi-solid flow cells. In particular, state of charge gradients that develop during low flow rate operation and their effects on the spatial non-uniformity of current density within flow cells are quantified. A one-dimensional scaling model is also developed and compared to the full three-dimensional simulation. The models are used to demonstrate the impact of the choice of electrochemical couple on flow cell performance. For semi-solid flow electrodes, which can use solid activemore » materials with a wide variety of voltage-capacity responses, we find that cell efficiency is maximized for electrochemical couples that have a relatively flat voltage vs. capacity curve, operated under slow flow conditions. For example, in flow electrodes limited by macroscopic charge transport, an LiFePO4-based system requires one-third the polarization to reach the same cycling rate as an LiCoO2-based system, all else being equal. Our conclusions are generally applicable to high energy density flow battery systems, in which flow rates can be comparatively low for a given required power. (C) 2012 Elsevier Ltd. All rights reserved.« less

End-Member Formulation of Solid Solutions and Reactive Transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lichtner, Peter C.

2015-09-01

A model for incorporating solid solutions into reactive transport equations is presented based on an end-member representation. Reactive transport equations are solved directly for the composition and bulk concentration of the solid solution. Reactions of a solid solution with an aqueous solution are formulated in terms of an overall stoichiometric reaction corresponding to a time-varying composition and exchange reactions, equivalent to reaction end-members. Reaction rates are treated kinetically using a transition state rate law for the overall reaction and a pseudo-kinetic rate law for exchange reactions. The composition of the solid solution at the onset of precipitation is assumed tomore » correspond to the least soluble composition, equivalent to the composition at equilibrium. The stoichiometric saturation determines if the solid solution is super-saturated with respect to the aqueous solution. The method is implemented for a simple prototype batch reactor using Mathematica for a binary solid solution. Finally, the sensitivity of the results on the kinetic rate constant for a binary solid solution is investigated for reaction of an initially stoichiometric solid phase with an undersaturated aqueous solution.« less

Comparative Evaluation of Energy Measurement Models for Transit Systems

DOT National Transportation Integrated Search

1984-02-01

Recent advances in solid state control technology have led to chopper-controlled propulsion systems in urban rail transit applications. Such systems offer the potential for superior train performance through increased train propulsion efficiency and ...

A solid state video recorder as a direct replacement of a mechanically driven disc recording device in a security system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Terry, P.L.

1989-01-01

Whether upgrading or developing a security system, investing in a solid state video recorder may prove to be quite prudent. Even though the initial cost of a solid state recorder may be more expensive, when comparing it to a disc recorder it is practically maintenance free. Thus, the cost effectiveness of a solid state video recorder over an extended period of time more than justifies the initial expense. This document illustrates the use of a solid state video recorder as a direct replacement. It replaces a mechanically driven disc recorder that existed in a synchronized video recording system. The originalmore » system was called the Universal Video Disc Recorder System. The modified system will now be referred to as the Solid State Video Recording System. 5 figs.« less

Quantifying fat, oil, and grease deposit formation kinetics.

PubMed

Iasmin, Mahbuba; Dean, Lisa O; Ducoste, Joel J

2016-01-01

Fat, oil, and grease (FOG) deposits formed in sanitary sewers are calcium-based saponified solids that are responsible for a significant number of nationwide sanitary sewer overflows (SSOs) across United States. In the current study, the kinetics of lab-based saponified solids were determined to understand the kinetics of FOG deposit formation in sewers for two types of fat (Canola and Beef Tallow) and two types of calcium sources (calcium chloride and calcium sulfate) under three pH (7 ± 0.5, 10 ± 0.5, and ≈14) and two temperature conditions (22 ± 0.5 and 45 ± 0.5 °C). The results of this study displayed quick reactions of a fraction of fats with calcium ions to form calcium based saponified solids. Results further showed that increased palmitic fatty acid content in source fats, the magnitude of the pH, and temperature significantly affect the FOG deposit formation and saponification rates. The experimental data of the kinetics were compared with two empirical models: a) Cotte saponification model and b) Foubert crystallization model and a mass-action based mechanistic model that included alkali driven hydrolysis of triglycerides. Results showed that the mass action based mechanistic model was able to predict changes in the rate of formation of saponified solids under the different experimental conditions compared to both empirical models. The mass-action based saponification model also revealed that the hydrolysis of Beef Tallow was slower compared to liquid Canola fat resulting in smaller quantities of saponified solids. This mechanistic saponification model, with its ability to track the saponified solids chemical precursors, may provide an initial framework to predict the spatial formation of FOG deposits in municipal sewers using system wide sewer collection modeling software. Copyright © 2015 Elsevier Ltd. All rights reserved.

Probing the role of ceramide hydroxylation in skin barrier lipid models by 2H solid-state NMR spectroscopy and X-ray powder diffraction.

PubMed

Kováčik, Andrej; Vogel, Alexander; Adler, Juliane; Pullmannová, Petra; Vávrová, Kateřina; Huster, Daniel

2018-05-01

In this work, we studied model stratum corneum lipid mixtures composed of the hydroxylated skin ceramides N-lignoceroyl 6-hydroxysphingosine (Cer[NH]) and α-hydroxylignoceroyl phytosphingosine (Cer[AP]). Two model skin lipid mixtures of the composition Cer[NH] or Cer[AP], N-lignoceroyl sphingosine (Cer[NS]), lignoceric acid (C24:0) and cholesterol in a 0.5:0.5:1:1 molar ratio were compared. Model membranes were investigated by differential scanning calorimetry and 2 H solid-state NMR spectroscopy at temperatures from 25 °C to 80 °C. Each component of the model mixture was specifically deuterated for selective detection by 2 H NMR. Thus, the exact phase composition of the mixture at varying temperatures could be quantified. Moreover, using X-ray powder diffraction we investigated the lamellar phase formation. From the solid-state NMR and DSC studies, we found that both hydroxylated Cer[NH] and Cer[AP] exhibit a similar phase behavior. At physiological skin temperature of 32 °C, the lipids form a crystalline (orthorhombic) phase. With increasing temperature, most of the lipids become fluid and form a liquid-crystalline phase, which converts to the isotropic phase at higher temperatures (65-80 °C). Interestingly, lignoceric acid in the Cer[NH]-containing mixture has a tendency to form two types of fluid phases at 65 °C. This tendency was also observed in Cer[AP]-containing membranes at 80 °C. While Cer[AP]-containing lipid models formed a short periodicity phase featuring a repeat spacing of d = 5.4 nm, in the Cer[NH]-based model skin lipid membranes, the formation of unusual long periodicity phase with a repeat spacing of d = 10.7 nm was observed. Copyright © 2018 Elsevier B.V. All rights reserved.

Lipid immiscibility and biophysical properties: Molecular order within and among unit cell volumes

USDA-ARS?s Scientific Manuscript database

Saturated and unsaturated fatty acids clearly have a discrete chemical structure in the solid state. In a saturated solution, the solid state and solution state are in chemical equilibrium. The lipid stearic acid packs in unit cell volumes in the liquid state as well as in the solid state. Normal...

Solid-state optical refrigeration to sub-100 Kelvin regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Melgaard, Seth D.; Albrecht, Alexander R.; Hehlen, Markus P.

We report that since the first demonstration of net cooling twenty years ago, optical refrigeration of solids has progressed to outperform all other solid-state cooling processes. It has become the first and only solid-state refrigerator capable of reaching cryogenic temperatures, and now the first solid-state cooling below 100 K. Such substantial progress required a multi-disciplinary approach of pump laser absorption enhancement, material characterization and purification, and thermal management. Here we present the culmination of two decades of progress, the record cooling to ≈91K from room temperature.

Solid-state optical refrigeration to sub-100 Kelvin regime

DOE PAGES

Melgaard, Seth D.; Albrecht, Alexander R.; Hehlen, Markus P.; ...

2016-02-05

We report that since the first demonstration of net cooling twenty years ago, optical refrigeration of solids has progressed to outperform all other solid-state cooling processes. It has become the first and only solid-state refrigerator capable of reaching cryogenic temperatures, and now the first solid-state cooling below 100 K. Such substantial progress required a multi-disciplinary approach of pump laser absorption enhancement, material characterization and purification, and thermal management. Here we present the culmination of two decades of progress, the record cooling to ≈91K from room temperature.

Solid-state optical refrigeration to sub-100 Kelvin regime

PubMed Central

Melgaard, Seth D.; Albrecht, Alexander R.; Hehlen, Markus P.; Sheik-Bahae, Mansoor

2016-01-01

Since the first demonstration of net cooling twenty years ago, optical refrigeration of solids has progressed to outperform all other solid-state cooling processes. It has become the first and only solid-state refrigerator capable of reaching cryogenic temperatures, and now the first solid-state cooling below 100 K. Such substantial progress required a multi-disciplinary approach of pump laser absorption enhancement, material characterization and purification, and thermal management. Here we present the culmination of two decades of progress, the record cooling to ≈ 91 K from room temperature. PMID:26847703

Dissolved-solids sources, loads, yields, and concentrations in streams of the conterminous United States

USGS Publications Warehouse

Anning, David W.; Flynn, Marilyn E.

2014-01-01

Results from the trend analysis and from the SPARROW model indicate that, compared to monitoring stations with no trends or decreasing trends, stations with increasing trends are associated with a smaller percentage of the predicted dissolved-solids load originating from geologic sources, and a larger percentage originating from urban lands and road deicers. Conversely, compared to stations with increasing trends or no trends, stations with decreasing trends have a larger percentage of the predicted dissolved-solids load originating from geologic sources and a smaller percentage originating from urban lands and road deicers. Stations with decreasing trends also have larger percentages of predicted dissolved-solids load originating from cultivated lands and pasture lands, compared to stations with increasing trends or no trends.

Special features of high-speed interaction of supercavitating solids in water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ishchenko, Aleksandr, E-mail: ichan@niipmm.tsu.ru; Afanas’eva, Svetlana, E-mail: s.a.afanasyeva@mail.ru; Burkin, Viktor, E-mail: v.v.burkin@mail.ru

Special features of material behavior of a supercavitating projectile are investigated at various initial velocities of entering water on the basis of the developed stress-strain state model with possibility of destruction of solids when moving in water and interacting with various underwater barriers with the use of consistent methodological approach of mechanics of continuous media. The calculation-experimental method was used to study the modes of motion of supercavitating projectiles at sub- and supersonic velocities in water medium after acceleration in the barrelled accelerator, as well as their interaction with barriers. Issues of stabilization of the supercavitating projectile on the initialmore » flight path in water were studied. Microphotographs of state of solids made of various materials, before and after interaction with water, at subsonic and supersonic velocities were presented. Supersonic velocity of the supercavitating projectile motion in water of 1590 m/s was recorded.« less

Special features of high-speed interaction of supercavitating solids in water

NASA Astrophysics Data System (ADS)

Ishchenko, Aleksandr; Akinshin, Ruslan; Afanas'eva, Svetlana; Borisenkov, Igor; Burkin, Viktor; Diachkovskii, Aleksei; Korolkov, Leonid; Moiseev, Dmitrii; Khabibullin, Marat

2016-01-01

Special features of material behavior of a supercavitating projectile are investigated at various initial velocities of entering water on the basis of the developed stress-strain state model with possibility of destruction of solids when moving in water and interacting with various underwater barriers with the use of consistent methodological approach of mechanics of continuous media. The calculation-experimental method was used to study the modes of motion of supercavitating projectiles at sub- and supersonic velocities in water medium after acceleration in the barrelled accelerator, as well as their interaction with barriers. Issues of stabilization of the supercavitating projectile on the initial flight path in water were studied. Microphotographs of state of solids made of various materials, before and after interaction with water, at subsonic and supersonic velocities were presented. Supersonic velocity of the supercavitating projectile motion in water of 1590 m/s was recorded.

Dynamic steady-state analysis of crack propagation in rubber-like solids using an extended finite element method

NASA Astrophysics Data System (ADS)

Kroon, Martin

2012-01-01

In the present study, a computational framework for studying high-speed crack growth in rubber-like solids under conditions of plane stress and steady-state is proposed. Effects of inertia, viscoelasticity and finite strains are included. The main purpose of the study is to examine the contribution of viscoelastic dissipation to the total work of fracture required to propagate a crack in a rubber-like solid. The computational framework builds upon a previous work by the present author (Kroon in Int J Fract 169:49-60, 2011). The model was fully able to predict experimental results in terms of the local surface energy at the crack tip and the total energy release rate at different crack speeds. The predicted distributions of stress and dissipation around the propagating crack tip are presented. The predicted crack tip profiles also agree qualitatively with experimental findings.

Many-body perturbation theory for understanding optical excitations in organic molecules and solids

NASA Astrophysics Data System (ADS)

Sharifzadeh, Sahar

2018-04-01

Semiconductors composed of organic molecules are promising as components for flexible and inexpensive optoelectronic devices, with many recent studies aimed at understanding their electronic and optical properties. In particular, computational modeling of these complex materials has provided new understanding of the underlying properties which give rise to their excited-state phenomena. This article provides an overview of recent many-body perturbation theory (MBPT) studies of optical excitations within organic molecules and solids. We discuss the accuracy of MBPT within the GW/BSE approach in predicting excitation energies and absorption spectra, and assess the impact of two commonly used approximations, the DFT starting point and the Tamm–Dancoff approximation. Moreover, we summarize studies that elucidate the role of solid-state structure on the nature of excitons in organic crystals. These studies show that a rich physical understanding of organic materials can be obtained from GW/BSE.

Determination of the three-dimensional structure of oligosaccharides in the solid state from experimental 13C NMR data and ab initio chemical shift surfaces.

PubMed

Sergeyev, Ivan; Moyna, Guillermo

2005-05-02

A novel method for the determination of the three-dimensional (3D) structure of oligosaccharides in the solid state using experimental 13C NMR data is presented. The approach employs this information, combined with 13C chemical shift surfaces (CSSs) for the glycosidic bond carbons in the generation of NMR pseudopotential energy functions suitable for use as constraints in molecular modeling simulations. Application of the method to trehalose, cellobiose, and cellotetraose produces 3D models that agree remarkably well with the reported X-ray structures, with phi and psi dihedral angles that are within 10 degrees from the ones observed in the crystals. The usefulness of the approach is further demonstrated in the determination of the 3D structure of the cellohexaose, an hexasaccharide for which no X-ray data has been reported, as well as in the generation of accurate structural models for cellulose II and amylose V6.

Comparison of solid-state and submerged-state fermentation for the bioprocessing of switchgrass to ethanol and acetate by Clostridium phytofermentans.

PubMed

Jain, Abhiney; Morlok, Charles K; Henson, J Michael

2013-01-01

The conversion of sustainable energy crops using microbiological fermentation to biofuels and bioproducts typically uses submerged-state processes. Alternatively, solid-state fermentation processes have several advantages when compared to the typical submerged-state processes. This study compares the use of solid-state versus submerged-state fermentation using the mesophilic anaerobic bacterium Clostridium phytofermentans in the conversion of switchgrass to the end products of ethanol, acetate, and hydrogen. A shift in the ratio of metabolic products towards more acetate and hydrogen production than ethanol production was observed when C. phytofermentans was grown under solid-state conditions as compared to submerged-state conditions. Results indicated that the end product concentrations (in millimolar) obtained using solid-state fermentation were higher than using submerged-state fermentation. In contrast, the total fermentation products (in weight of product per weight of carbohydrates consumed) and switchgrass conversion were higher for submerged-state fermentation. The conversion of xylan was greater than glucan conversion under both fermentation conditions. An initial pH of 7 and moisture content of 80 % resulted in maximum end products formation. Scanning electron microscopy study showed the presence of biofilm formed by C. phytofermentans growing on switchgrass under submerged-state fermentation whereas bacterial cells attached to surface and no apparent biofilm was observed when grown under solid-state fermentation. To our knowledge, this is the first study reporting consolidated bioprocessing of a lignocellulosic substrate by a mesophilic anaerobic bacterium under solid-state fermentation conditions.

Superior Blends Solid Polymer Electrolyte with Integrated Hierarchical Architectures for All-Solid-State Lithium-Ion Batteries.

PubMed

Zhang, Dechao; Zhang, Long; Yang, Kun; Wang, Hongqiang; Yu, Chuang; Xu, Di; Xu, Bo; Wang, Li-Min

2017-10-25

Exploration of advanced solid electrolytes with good interfacial stability toward electrodes is a highly relevant research topic for all-solid-state batteries. Here, we report PCL/SN blends integrating with PAN-skeleton as solid polymer electrolyte prepared by a facile method. This polymer electrolyte with hierarchical architectures exhibits high ionic conductivity, large electrochemical windows, high degree flexibility, good flame-retardance ability, and thermal stability (workable at 80 °C). Additionally, it demonstrates superior compatibility and electrochemical stability toward metallic Li as well as LiFePO 4 cathode. The electrolyte/electrode interfaces are very stable even subjected to 4.5 V at charging state for long time. The LiFePO 4 /Li all-solid-state cells based on this electrolyte deliver high capacity, outstanding cycling stability, and superior rate capability better than those based on liquid electrolyte. This solid polymer electrolyte is eligible for next generation high energy density all-solid-state batteries.

Solid-state lighting life prediction using extended Kalman filter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lall, Pradeep; Wei, Junchao; Davis, Lynn

2013-07-16

Solid-state lighting (SSL) luminaires containing light emitting diodes (LEDs) have the potential of seeing excessive temperatures when being transported across country or being stored in non-climate controlled warehouses. They are also being used in outdoor applications in desert environments that see little or no humidity but will experience extremely high temperatures during the day. This makes it important to increase our understanding of what effects high temperature exposure for a prolonged period of time will have on the usability and survivability of these devices. The U.S. Department of Energy has made a long term commitment to advance the efficiency, understandingmore » and development of solid-state lighting (SSL) and is making a strong push for the acceptance and use of SSL products to reduce overall energy consumption attributable to lighting. Traditional light sources “burn out” at end-of-life. For an incandescent bulb, the lamp life is defined by B50 life. However, the LEDs have no filament to “burn”. The LEDs continually degrade and the light output decreases eventually below useful levels causing failure. Presently, the TM-21 test standard is used to predict the L70 life of SSL Luminaires from LM-80 test data. The TM-21 model uses an Arrhenius Equation with an Activation Energy, Pre-decay factor and Decay Rates. Several failure mechanisms may be active in a luminaire at a single time causing lumen depreciation. The underlying TM-21 Arrhenius Model may not capture the failure physics in presence of multiple failure mechanisms. Correlation of lumen maintenance with underlying physics of degradation at system-level is needed. In this paper, a Kalman Filter and Extended Kalman Filters have been used to develop a 70% Lumen Maintenance Life Prediction Model for a LEDs used in SSL luminaires. This model can be used to calculate acceleration factors, evaluate failure-probability and identify ALT methodologies for reducing test time. Ten-thousand hour LM-80 test data for various LEDs have been used for model development. System state has been described in state space form using the measurement of the feature vector, velocity of feature vector change and the acceleration of the feature vector change. System state at each future time has been computed based on the state space at preceding time step, system dynamics matrix, control vector, control matrix, measurement matrix, measured vector, process noise and measurement noise. The future state of the lumen depreciation has been estimated based on a second order Kalman Filter model and a Bayesian Framework. The measured state variable has been related to the underlying damage using physics-based models. Life prediction of L70 life for the LEDs used in SSL luminaires from KF and EKF based models have been compared with the TM-21 model predictions and experimental data.« less

Molecular structures of amyloid and prion fibrils: consensus versus controversy.

PubMed

Tycko, Robert; Wickner, Reed B

2013-07-16

Many peptides and proteins self-assemble into amyloid fibrils. Examples include mammalian and fungal prion proteins, polypeptides associated with human amyloid diseases, and proteins that may have biologically functional amyloid states. To understand the propensity for polypeptides to form amyloid fibrils and to facilitate rational design of amyloid inhibitors and imaging agents, it is necessary to elucidate the molecular structures of these fibrils. Although fibril structures were largely mysterious 15 years ago, a considerable body of reliable structural information about amyloid fibril structures now exists, with essential contributions from solid state nuclear magnetic resonance (NMR) measurements. This Account reviews results from our laboratories and discusses several structural issues that have been controversial. In many cases, the amino acid sequences of amyloid fibrils do not uniquely determine their molecular structures. Self-propagating, molecular-level polymorphism complicates the structure determination problem and can lead to apparent disagreements between results from different laboratories, particularly when different laboratories study different polymorphs. For 40-residue β-amyloid (Aβ₁₋₄₀) fibrils associated with Alzheimer's disease, we have developed detailed structural models from solid state NMR and electron microscopy data for two polymorphs. These polymorphs have similar peptide conformations, identical in-register parallel β-sheet organizations, but different overall symmetry. Other polymorphs have also been partially characterized by solid state NMR and appear to have similar structures. In contrast, cryo-electron microscopy studies that use significantly different fibril growth conditions have identified structures that appear (at low resolution) to be different from those examined by solid state NMR. Based on solid state NMR and electron paramagnetic resonance (EPR) measurements, the in-register parallel β-sheet organization found in β-amyloid fibrils also occurs in many other fibril-forming systems. We attribute this common structural motif to the stabilization of amyloid structures by intermolecular interactions among like amino acids, including hydrophobic interactions and polar zippers. Surprisingly, we have recently identified and characterized antiparallel β-sheets in certain fibrils that are formed by the D23N mutant of Aβ₁₋₄₀, a mutant that is associated with early-onset, familial neurodegenerative disease. Antiparallel D23N-Aβ₁₋₄₀ fibrils are metastable with respect to parallel structures and, therefore, represent an off-pathway intermediate in the amyloid fibril formation process. Other methods have recently produced additional evidence for antiparallel β-sheets in other amyloid-formation intermediates. As an alternative to simple parallel and antiparallel β-sheet structures, researchers have proposed β-helical structural models for some fibrils, especially those formed by mammalian and fungal prion proteins. Solid state NMR and EPR data show that fibrils formed in vitro by recombinant PrP have in-register parallel β-sheet structures. However, the structure of infectious PrP aggregates is not yet known. The fungal HET-s prion protein has been shown to contain a β-helical structure. However, all yeast prions studied by solid state NMR (Sup35p, Ure2p, and Rnq1p) have in-register parallel β-sheet structures, with their Gln- and Asn-rich N-terminal segments forming the fibril core.

Development of Novel Composite and Random Materials for Nonlinear Optics and Lasers

NASA Technical Reports Server (NTRS)

Noginov, Mikhail

2002-01-01

A qualitative model explaining sharp spectral peaks in emission of solid-state random laser materials with broad-band gain is proposed. The suggested mechanism of coherent emission relies on synchronization of phases in an ensemble of emitting centers, via time delays provided by a network of random scatterers, and amplification of spontaneous emission that supports the spontaneously organized coherent state. Laser-like emission from powders of solid-state luminophosphors, characterized by dramatic narrowing of the emission spectrum and shortening of emission pulses above the threshold, was first observed by Markushev et al. and further studied by a number of research groups. In particular, it has been shown that when the pumping energy significantly exceeds the threshold, one or several narrow emission lines can be observed in broad-band gain media with scatterers, such as films of ZnO nanoparticles, films of pi-conjugated polymers or infiltrated opals. The experimental features, commonly observed in various solid-state random laser materials characterized by different particle sizes, different values of the photon mean free path l*, different indexes of refraction, etc.. can be described as follows. (Liquid dye random lasers are not discussed here.)

Supramolecular interactions between triphenylphosphine oxide and benzamide evaluated by positron annihilation lifetime spectroscopy

NASA Astrophysics Data System (ADS)

Oliveira, F. C.; Denadai, A. M. L.; Fulgêncio, F.; Oliveira, A. M.; Andrade, A. C. A.; Melo, A. C. A.; Yoshida, M. I.; Windmöller, D.; Magalhães, W. F.

2017-04-01

In the present work, intermolecular interactions between triphenylphosphine oxide (TPPO) and benzamide (BZM) has been studied in solid state by Positron Annihilation Lifetime Spectroscopy (PALS) and supported by several analytical techniques (in solid state and in solution) and by computational modeling (in gaseous phase). Isothermal Titration Calorimetry (ITC) in ethyl acetate solvent showed that complexation is a stepwise process, with 2:1 and 1:1 TPPO/BZM stoichiometries, both driven by entropy. HPLC analysis of isolated single crystal confirmed the existence of a 2:1 TPPO/BZM crystalline complex in solid state. The results of thermal analysis (TGA, DTA and DSC) and FTIR spectroscopy showed that the interactions in the complexes are relatively weaker than those found in pure precursors. Finally, PALS showed higher positronium formation probability (I3) at [TPPO0.62·BZM0.38] and [TPPO0.25·BZM0.75] molar fractions, corroborating the existence of two stoichiometries for the TPPO/BZM system and suggesting greater electronic availability of n- and π-electrons in heterosynton complexes, as resulting of interactions, bring forward new evidences of the participation of electronic excited states on the positronium formation mechanism.

1D quantum simulation using a solid state platform

NASA Astrophysics Data System (ADS)

Kirkendall, Megan; Irvin, Patrick; Huang, Mengchen; Levy, Jeremy; Lee, Hyungwoo; Eom, Chang-Beom

Understanding the properties of large quantum systems can be challenging both theoretically and numerically. One experimental approach-quantum simulation-involves mapping a quantum system of interest onto a physical system that is programmable and experimentally accessible. A tremendous amount of work has been performed with quantum simulators formed from optical lattices; by contrast, solid-state platforms have had only limited success. Our experimental approach to quantum simulation takes advantage of nanoscale control of a metal-insulator transition at the interface between two insulating complex oxide materials. This system naturally exhibits a wide variety of ground states (e.g., ferromagnetic, superconducting) and can be configured into a variety of complex geometries. We will describe initial experiments that explore the magnetotransport properties of one-dimensional superlattices with spatial periods as small as 4 nm, comparable to the Fermi wavelength. The results demonstrate the potential of this solid-state quantum simulation approach, and also provide empirical constraints for physical models that describe the underlying oxide material properties. We gratefully acknowledge financial support from AFOSR (FA9550-12-1- 0057 (JL), FA9550-10-1-0524 (JL) and FA9550-12-1-0342 (CBE)), ONR N00014-15-1-2847 (JL), and NSF DMR-1234096 (CBE).

Toxin-induced conformational changes in a potassium channel revealed by solid-state NMR

NASA Astrophysics Data System (ADS)

Lange, Adam; Giller, Karin; Hornig, Sönke; Martin-Eauclaire, Marie-France; Pongs, Olaf; Becker, Stefan; Baldus, Marc

2006-04-01

The active site of potassium (K+) channels catalyses the transport of K+ ions across the plasma membrane-similar to the catalytic function of the active site of an enzyme-and is inhibited by toxins from scorpion venom. On the basis of the conserved structures of K+ pore regions and scorpion toxins, detailed structures for the K+ channel-scorpion toxin binding interface have been proposed. In these models and in previous solution-state nuclear magnetic resonance (NMR) studies using detergent-solubilized membrane proteins, scorpion toxins were docked to the extracellular entrance of the K+ channel pore assuming rigid, preformed binding sites. Using high-resolution solid-state NMR spectroscopy, here we show that high-affinity binding of the scorpion toxin kaliotoxin to a chimaeric K+ channel (KcsA-Kv1.3) is associated with significant structural rearrangements in both molecules. Our approach involves a combined analysis of chemical shifts and proton-proton distances and demonstrates that solid-state NMR is a sensitive method for analysing the structure of a membrane protein-inhibitor complex. We propose that structural flexibility of the K+ channel and the toxin represents an important determinant for the high specificity of toxin-K+ channel interactions.

Synthesis of azines in solid state: reactivity of solid hydrazine with aldehydes and ketones.

PubMed

Lee, Byeongno; Lee, Kyu Hyung; Cho, Jaeheung; Nam, Wonwoo; Hur, Nam Hwi

2011-12-16

Highly conjugated azines were prepared by solid state grinding of solid hydrazine and carbonyl compounds such as aldehydes and ketones, using a mortar and a pestle. Complete conversion to the azine product is generally achieved at room temperature within 24 h, without using solvents or additives. The solid-state reactions afford azines as the sole products with greater than 97% yield, producing only water and carbon dioxide as waste.

A multiphase equation of state of three solid phases, liquid, and gas for titanium

NASA Astrophysics Data System (ADS)

Pecker, S.; Eliezer, S.; Fisher, D.; Henis, Z.; Zinamon, Z.

2005-08-01

A multiple-phase equation of state of the α phase, β phase, ω phase, liquid, and gas for titanium is presented. This equation of state is thermodynamically consistent, based on a three-term semiempirical model for the Helmholtz free energy. The parameters of the free energy are first evaluated from the experimental data and solid-state theoretical calculations. Then, the values of the parameters are adjusted using a numerical minimization scheme based on the simplex algorithm, to values that best reproduce measured phase diagrams and other experimental data. The predicted phase diagram shows a compression-induced β-ω transition, up to a β-ω-liquid triple point at ˜45GPa and ˜2200K. For pressures above this triple point, the melting occurs from the ω phase. Moreover, no β-ω transition is predicted along the Hugoniot curve starting at STP conditions.

40 CFR 256.23 - Requirements for closing or upgrading open dumps.

Code of Federal Regulations, 2010 CFR

2010-07-01

...) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid... classification of existing solid waste disposal facilities according to the criteria. This classification shall... solid waste disposal facility; (2) The availability of State regulatory and enforcement powers; and (3...

40 CFR 256.23 - Requirements for closing or upgrading open dumps.

Code of Federal Regulations, 2011 CFR

2011-07-01

...) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid... classification of existing solid waste disposal facilities according to the criteria. This classification shall... solid waste disposal facility; (2) The availability of State regulatory and enforcement powers; and (3...

Water and glucose gradients in the substrate measured with NMR imaging during solid-state fermentation with Aspergillus oryzae.

PubMed

Nagel, Frank-Jan; Van As, Henk; Tramper, Johannes; Rinzema, Arjen

2002-09-20

Gradients inside substrate particles cannot be prevented in solid-state fermentation. These gradients can have a strong effect on the physiology of the microorganisms but have hitherto received little attention in experimental studies. We report gradients in moisture and glucose content during cultivation of Aspergillus oryzae on membrane-covered wheat-dough slices that were calculated from (1)H-NMR images. We found that moisture gradients in the solid substrate remain small when evaporation is minimized. This is corroborated by predictions of a diffusion model. In contrast, strong glucose gradients developed. Glucose concentrations just below the fungal mat remained low due to high glucose uptake rates, but deeper in the matrix glucose accumulated to very high levels. Integration of the glucose profile gave an average concentration close to the measured average content. On the basis of published data, we expect that the glucose levels in the matrix cause a strong decrease in water activity. The results demonstrate that NMR can play an important role in quantitative analysis of water and glucose gradients at the particle level during solid-state fermentation, which is needed to improve our understanding of the response of fungi to this nonconventional fermentation environment. Copyright 2002 Wiley Periodicals, Inc.

High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory

NASA Astrophysics Data System (ADS)

Xiao, Ruijuan; Li, Hong; Chen, Liquan

2015-09-01

Looking for solid state electrolytes with fast lithium ion conduction is an important prerequisite for developing all-solid-state lithium secondary batteries. By combining the simulation techniques in different levels of accuracy, e.g. the bond-valence (BV) method and the density functional theory (DFT), a high-throughput design and optimization scheme is proposed for searching fast lithium ion conductors as candidate solid state electrolytes for lithium rechargeable batteries. The screening from more than 1000 compounds is performed through BV-based method, and the ability to predict reliable tendency of the Li+ migration energy barriers is confirmed by comparing with the results from DFT calculations. β-Li3PS4 is taken as a model system to demonstrate the application of this combination method in optimizing properties of solid electrolytes. By employing the high-throughput DFT simulations to more than 200 structures of the doping derivatives of β-Li3PS4, the effects of doping on the ionic conductivities in this material are predicted by the BV calculations. The O-doping scheme is proposed as a promising way to improve the kinetic properties of this materials, and the validity of the optimization is proved by the first-principles molecular dynamics (FPMD) simulations.

Atomistic Simulation of Interfaces in Materials of Solid State Ionics

NASA Astrophysics Data System (ADS)

Ivanov-Schitz, A. K.; Mazo, G. N.

2018-01-01

The possibilities of describing correctly interfaces of different types in solids within a computer experiment using molecular statics simulation, molecular dynamics simulation, and quantum chemical calculations are discussed. Heterophase boundaries of various types, including grain boundaries and solid electrolyte‒solid electrolyte and ionic conductor‒electrode material interfaces, are considered. Specific microstructural features and mechanisms of the ion transport in real heterophase structures (cationic conductor‒metal anode and anionic conductor‒cathode) existing in solid state ionics devices (such as solid-state batteries and fuel cells) are discussed.

Tunable solid state lasers for remote sensing; Proceedings of the Conference, Stanford University, CA, October 1-3, 1984

NASA Technical Reports Server (NTRS)

Byer, R. L. (Editor); Trebino, R. (Editor); Gustafson, E. K. (Editor)

1985-01-01

Papers are presented on solid-state lasers for remote sensing, diode-pumped Nd:YAG lasers, and tunable solid-state-laser systems. Topics discussed include titanium-sapphire tunable laser systems, the performance of slab geometry, and the development of slab lasers. Consideration is given to garnet host solid-state lasers, the growth of lasers and nonlinear materials, and nonlinear frequency conversion and tunable sources.

Nanowire membrane-based nanothermite: towards processable and tunable interfacial diffusion for solid state reactions.

PubMed

Yang, Yong; Wang, Peng-peng; Zhang, Zhi-cheng; Liu, Hui-ling; Zhang, Jingchao; Zhuang, Jing; Wang, Xun

2013-01-01

Interfacial diffusion is of great importance in determining the performance of solid-state reactions. For nanometer sized particles, some solid-state reactions can be triggered accidently by mechanical stress owing to their large surface-to-volume ratio compared with the bulk ones. Therefore, a great challenge is the control of interfacial diffusion for solid state reactions, especially for energetic materials. Here we demonstrate, through the example of nanowire-based thermite membrane, that the thermite solid-state reaction can be easily tuned via the introduction of low-surface-energy coating layer. Moreover, this silicon-coated thermite membrane exhibit controlled wetting behavior ranging from superhydrophilic to superhydrophobic and, simultaneously, to significantly reduce the friction sensitivity of thermite membrane. This effect enables to increase interfacial resistance by increasing the amount of coating material. Indeed, our results described here make it possible to tune the solid-state reactions through the manipulation of interfacial diffusion between the reactants.

Nanowire Membrane-based Nanothermite: towards Processable and Tunable Interfacial Diffusion for Solid State Reactions

NASA Astrophysics Data System (ADS)

Yang, Yong; Wang, Peng-Peng; Zhang, Zhi-Cheng; Liu, Hui-Ling; Zhang, Jingchao; Zhuang, Jing; Wang, Xun

2013-04-01

Interfacial diffusion is of great importance in determining the performance of solid-state reactions. For nanometer sized particles, some solid-state reactions can be triggered accidently by mechanical stress owing to their large surface-to-volume ratio compared with the bulk ones. Therefore, a great challenge is the control of interfacial diffusion for solid state reactions, especially for energetic materials. Here we demonstrate, through the example of nanowire-based thermite membrane, that the thermite solid-state reaction can be easily tuned via the introduction of low-surface-energy coating layer. Moreover, this silicon-coated thermite membrane exhibit controlled wetting behavior ranging from superhydrophilic to superhydrophobic and, simultaneously, to significantly reduce the friction sensitivity of thermite membrane. This effect enables to increase interfacial resistance by increasing the amount of coating material. Indeed, our results described here make it possible to tune the solid-state reactions through the manipulation of interfacial diffusion between the reactants.

Simple cubic equation of state applied to hard-sphere, Lennard-Jones fluids, simple fluids and solids

NASA Astrophysics Data System (ADS)

Sun, Jiu-Xun; Cai, Ling-Cang; Wu, Qiang; Jin, Ke

2013-09-01

Based on the expansion and extension of the virial equation of state (EOS) of hard-sphere fluids solved by the Percus-Yevick integration equation, a universal cubic (UC) EOS is developed. The UC EOS is applied to model hard-sphere and Lennard-Jones (LJ) fluids, simple Ar and N2 liquids at low temperatures, and supercritical Ar and N2 fluids at high temperatures, as well as ten solids, respectively. The three parameters are determined for the hard-sphere fluid by fitting molecular dynamics (MD) simulation data of the third to eighth virial coefficients in the literature; for other fluids by fitting isothermal compression data; and for solids by using the Einstein model. The results show that the UC EOS gives better results than the Carnahan-Starling EOS for compressibility of hard-sphere fluids. The Helmholtz free energy and internal energy for LJ fluids are predicted and compared with MD simulation data. The calculated pressures for simple Ar and N2 liquids are compared with experimental data. The agreement is fairly good. Eight three-parameter EOSs are applied to describe isothermals of ten typical solids. It is shown that the UC EOS gives the best precision with correct behavior at high-pressure limitation. The UC EOS considering thermal effects is used to analytically evaluate the isobaric thermal expansivity and isothermal compressibility coefficients. The results are in good agreement with experimental data.

A solid-state [sup 13]C NMR study of the molecular motion of ethylene adsorbed on a silver surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jianxin Wang; Ellis, P.D.

1993-01-13

The reorientation of ethylene on a silver catalyst surface has been studied by solid-state [sup 13]C NMR. The static cross-polarization spectra at different temperatures have been measured. Different jump site models are proposed to simulate the experimental results. It was found that the models involving a low number of jump sites are more sensitive to the experimental details. By comparison of the simulated and experimental results, the 6- and 4-site jump models are chosen as the most satisfactory model to fit the experimental spectra. On the basis of this representation, the activation energy derived for the jump process is 4.3more » kJ/mol. From the simulated results, it was concluded that the symmetry axis for the motion of the ethylene at low temperatures ([minus]173 to ca. [minus]45[degrees]C) is perpendicular to the plane of the ethylene molecule. At higher temperatures motion about other axes is initiated such that at room temperature a nearly isotropically averaged [sup 13]C shielding tensor is observed. 20 refs., 9 figs.« less

Wave dispersion and propagation in state-based peridynamics

NASA Astrophysics Data System (ADS)

Butt, Sahir N.; Timothy, Jithender J.; Meschke, Günther

2017-11-01

Peridynamics is a nonlocal continuum model which offers benefits over classical continuum models in cases, where discontinuities, such as cracks, are present in the deformation field. However, the nonlocal characteristics of peridynamics leads to a dispersive dynamic response of the medium. In this study we focus on the dispersion properties of a state-based linear peridynamic solid model and specifically investigate the role of the peridynamic horizon. We derive the dispersion relation for one, two and three dimensional cases and investigate the effect of horizon size, mesh size (lattice spacing) and the influence function on the dispersion properties. We show how the influence function can be used to minimize wave dispersion at a fixed lattice spacing and demonstrate it qualitatively by wave propagation analysis in one- and two-dimensional models of elastic solids. As a main contribution of this paper, we propose to associate peridynamic non-locality expressed by the horizon with a characteristic length scale related to the material microstructure. To this end, the dispersion curves obtained from peridynamics are compared with experimental data for two kinds of sandstone.

Sierra/SolidMechanics 4.48 User's Guide: Addendum for Shock Capabilities.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plews, Julia A.; Crane, Nathan K; de Frias, Gabriel Jose

This is an addendum to the Sierra/SolidMechanics 4.48 User's Guide that documents additional capabilities available only in alternate versions of the Sierra/SolidMechanics (Sierra/SM) code. These alternate versions are enhanced to provide capabilities that are regulated under the U.S. Department of State's International Traffic in Arms Regulations (ITAR) export-control rules. The ITAR regulated codes are only distributed to entities that comply with the ITAR export-control requirements. The ITAR enhancements to Sierra/SM in- clude material models with an energy-dependent pressure response (appropriate for very large deformations and strain rates) and capabilities for blast modeling. Since this is an addendum to the standardmore » Sierra/SM user's guide, please refer to that document first for general descriptions of code capability and use.« less

Coupled flow and deformations in granular systems beyond the pendular regime

NASA Astrophysics Data System (ADS)

Yuan, Chao; Chareyre, Bruno; Darve, Felix

2017-06-01

A pore-scale numerical model is proposed for simulating the quasi-static primary drainage and the hydro-mechanical couplings in multiphase granular systems. The solid skeleton is idealized to a dense random packing of polydisperse spheres by DEM. The fluids (nonwetting and wetting phases) space is decomposed to a network of tetrahedral pores based on the Regular Triangulation method. The local drainage rules and invasion logic are defined. The fluid forces acting on solid grains are formulated. The model can simulate the hydraulic evolution from a fully saturated state to a low level of saturation but beyond the pendular regime. The features of wetting phase entrapments and capillary fingering can also be reproduced. Finally, a primary drainage test is performed on a 40,000 spheres of sample. The water retention curve is obtained. The solid skeleton first shrinks then swells.

76 FR 58496 - Agency Information Collection Activities; Proposed Collection; Comment Request; State Program...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-09-21

... Activities; Proposed Collection; Comment Request; State Program Adequacy Determination: Municipal Solid Waste... States. Title: State Program Adequacy Determination: Municipal Solid Waste Landfills (MSWLFs) and Non... 4004(a) and Section 1008(a)(3). Section 4005(c) of RCRA, as amended by the Hazardous Solid Waste...

Lattice model theory of the equation of state covering the gas, liquid, and solid phases

NASA Technical Reports Server (NTRS)

Bonavito, N. L.; Tanaka, T.; Chan, E. M.; Horiguchi, T.; Foreman, J. C.

1975-01-01

The three stable states of matter and the corresponding phase transitions were obtained with a single model. Patterned after Lennard-Jones and Devonshires's theory, a simple cubic lattice model containing two fcc sublattices (alpha and beta) is adopted. The interatomic potential is taken to be the Lennard-Jones (6-12) potential. Employing the cluster variation method, the Weiss and the pair approximations on the lattice gas failed to give the correct phase diagrams. Hybrid approximations were devised to describe the lattice term in the free energy. A lattice vibration term corresponding to a free volume correction is included semi-phenomenologically. The combinations of the lattice part and the free volume part yield the three states and the proper phase diagrams. To determine the coexistence regions, the equalities of the pressure and Gibbs free energy per molecule of the coexisting phases were utilized. The ordered branch of the free energy gives rise to the solid phase while the disordered branch yields the gas and liquid phases. It is observed that the triple point and the critical point quantities, the phase diagrams and the coexistence regions plotted are in good agreement with the experimental values and graphs for argon.

An evaluation of radiation damage to solid state components flown in low earth orbit satellites.

PubMed

Shin, Myung-Won; Kim, Myung-Hyun

2004-01-01

The effects of total ionising radiation dose upon commercial off-the-shelf semiconductors fitted to satellites operating in low Earth orbit (LEO) conditions was evaluated. The evaluation was performed for the Korea Institute of Technology SATellite-1, (KITSAT-1) which was equipped with commercial solid state components. Two approximate calculation models for space radiation shielding were developed. Verification was performed by comparing the results with detailed three-dimensional calculations using the Monte-Carlo method and measured data from KITSAT-1. It was confirmed that the developed approximate models were reliable for satellite shielding calculations. It was also found that commercial semiconductor devices, which were not radiation hardened, could be damaged within their lifetime due to the total ionising dose they are subject to in the LEO environment. To conclude, an intensive shielding analysis should be considered when commercial devices are used.

Learning through ferroelectric domain dynamics in solid-state synapses

NASA Astrophysics Data System (ADS)

Boyn, Sören; Grollier, Julie; Lecerf, Gwendal; Xu, Bin; Locatelli, Nicolas; Fusil, Stéphane; Girod, Stéphanie; Carrétéro, Cécile; Garcia, Karin; Xavier, Stéphane; Tomas, Jean; Bellaiche, Laurent; Bibes, Manuel; Barthélémy, Agnès; Saïghi, Sylvain; Garcia, Vincent

2017-04-01

In the brain, learning is achieved through the ability of synapses to reconfigure the strength by which they connect neurons (synaptic plasticity). In promising solid-state synapses called memristors, conductance can be finely tuned by voltage pulses and set to evolve according to a biological learning rule called spike-timing-dependent plasticity (STDP). Future neuromorphic architectures will comprise billions of such nanosynapses, which require a clear understanding of the physical mechanisms responsible for plasticity. Here we report on synapses based on ferroelectric tunnel junctions and show that STDP can be harnessed from inhomogeneous polarization switching. Through combined scanning probe imaging, electrical transport and atomic-scale molecular dynamics, we demonstrate that conductance variations can be modelled by the nucleation-dominated reversal of domains. Based on this physical model, our simulations show that arrays of ferroelectric nanosynapses can autonomously learn to recognize patterns in a predictable way, opening the path towards unsupervised learning in spiking neural networks.

Metastability at the Yield-Stress Transition in Soft Glasses

NASA Astrophysics Data System (ADS)

Lulli, Matteo; Benzi, Roberto; Sbragaglia, Mauro

2018-04-01

We study the solid-to-liquid transition in a two-dimensional fully periodic soft-glassy model with an imposed spatially heterogeneous stress. The model we consider consists of droplets of a dispersed phase jammed together in a continuous phase. When the peak value of the stress gets close to the yield stress of the material, we find that the whole system intermittently tunnels to a metastable "fluidized" state, which relaxes back to a metastable "solid" state by means of an elastic-wave dissipation. This macroscopic scenario is studied through the microscopic displacement field of the droplets, whose time statistics displays a remarkable bimodality. Metastability is rooted in the existence, in a given stress range, of two distinct stable rheological branches, as well as long-range correlations (e.g., large dynamic heterogeneity) developed in the system. Finally, we show that a similar behavior holds for a pressure-driven flow, thus suggesting possible experimental tests.

Complex-envelope alternating-direction-implicit FDTD method for simulating active photonic devices with semiconductor/solid-state media.

PubMed

Singh, Gurpreet; Ravi, Koustuban; Wang, Qian; Ho, Seng-Tiong

2012-06-15

A complex-envelope (CE) alternating-direction-implicit (ADI) finite-difference time-domain (FDTD) approach to treat light-matter interaction self-consistently with electromagnetic field evolution for efficient simulations of active photonic devices is presented for the first time (to our best knowledge). The active medium (AM) is modeled using an efficient multilevel system of carrier rate equations to yield the correct carrier distributions, suitable for modeling semiconductor/solid-state media accurately. To include the AM in the CE-ADI-FDTD method, a first-order differential system involving CE fields in the AM is first set up. The system matrix that includes AM parameters is then split into two time-dependent submatrices that are then used in an efficient ADI splitting formula. The proposed CE-ADI-FDTD approach with AM takes 22% of the time as the approach of the corresponding explicit FDTD, as validated by semiconductor microdisk laser simulations.

Black Hole on a Chip: Proposal for a Physical Realization of the Sachdev-Ye-Kitaev model in a Solid-State System

NASA Astrophysics Data System (ADS)

Pikulin, D. I.; Franz, M.

2017-07-01

A system of Majorana zero modes with random infinite-range interactions—the Sachdev-Ye-Kitaev (SYK) model—is thought to exhibit an intriguing relation to the horizons of extremal black holes in two-dimensional anti-de Sitter space. This connection provides a rare example of holographic duality between a solvable quantum-mechanical model and dilaton gravity. Here, we propose a physical realization of the SYK model in a solid-state system. The proposed setup employs the Fu-Kane superconductor realized at the interface between a three-dimensional topological insulator and an ordinary superconductor. The requisite N Majorana zero modes are bound to a nanoscale hole fabricated in the superconductor that is threaded by N quanta of magnetic flux. We show that when the system is tuned to the surface neutrality point (i.e., chemical potential coincident with the Dirac point of the topological insulator surface state) and the hole has sufficiently irregular shape, the Majorana zero modes are described by the SYK Hamiltonian. We perform extensive numerical simulations to demonstrate that the system indeed exhibits physical properties expected of the SYK model, including thermodynamic quantities and two-point as well as four-point correlators, and discuss ways in which these can be observed experimentally.

Early evolution and dynamics of Earth from a molten initial stage

NASA Astrophysics Data System (ADS)

Louro Lourenço, Diogo; Tackley, Paul J.

2016-04-01

It is now well established that most of the terrestrial planets underwent a magma ocean stage during their accretion. On Earth, it is probable that at the end of accretion, giant impacts like the hypothesised Moon-forming impact, together with other sources of heat, melted a substantial part of the mantle. The thermal and chemical evolution of the resulting magma ocean most certainly had dramatic consequences on the history of the planet. Considerable research has been done on magma oceans using simple 1-D models (e.g.: Abe, PEPI 1997; Solomatov, Treat. Geophys. 2007; Elkins-Tanton EPSL 2008). However, some aspects of the dynamics may not be adequately addressed in 1-D and require the use of 2-D or 3-D models. Moreover, new developments in mineral physics that indicate that melt can be denser than solid at high pressures (e.g.: de Koker et al., EPSL 2013) can have very important impacts on the classical views of the solidification of magma oceans (Labrosse et al., Nature 2007). The goal of our study is to understand and characterize the influence of melting on the long-term thermo-chemical evolution of rocky planet interiors, starting from an initial molten state (magma ocean). Our approach is to model viscous creep of the solid mantle, while parameterizing processes that involve melt as previously done in 1-D models, including melt-solid separation at all melt fractions, the use of an effective diffusivity to parameterize turbulent mixing, coupling to a parameterized core heat balance and a radiative surface boundary condition. These enhancements have been made to the numerical code StagYY (Tackley, PEPI 2008). We present results for the evolution of an Earth-like planet from a molten initial state to present day, while testing the effect of uncertainties in parameters such as melt-solid density differences, surface heat loss and efficiency of turbulent mixing. Our results show rapid cooling and crystallization until the rheological transition then much slower crystallization, large-scale overturn well before full solidification, the formation and subduction of an early crust while a partially-molten upper mantle is still present, transitioning to mostly-solid-state long-term mantle convection and plate tectonics or an episodic-lid regime.

Early evolution and dynamics of Earth from a molten initial stage

NASA Astrophysics Data System (ADS)

Lourenço, Diogo; Tackley, Paul

2015-04-01

It is now well established that most of the terrestrial planets underwent a magma ocean stage during their accretion. On Earth, it is probable that at the end of accretion, giant impacts like the hypothesised Moon-forming impact, together with other sources of heat, melted a substantial part of the mantle. The thermal and chemical evolution of the resulting magma ocean most certainly had dramatic consequences on the history of the planet. Considerable research has been done on magma oceans using simple 1-D models (e.g.: Abe, PEPI 1997; Solomatov, Treat. Geophys. 2007; Elkins-Tanton EPSL 2008). However, some aspects of the dynamics may not be adequately addressed in 1-D and require the use of 2-D or 3-D models. Moreover, new developments in mineral physics that indicate that melt can be denser than solid at high pressures (e.g.: de Koker et al., EPSL 2013) can have very important impacts on the classical views of the solidification of magma oceans (Labrosse et al., Nature 2007). The goal of our study is to understand and characterize the influence of melting on the long-term thermo-chemical evolution of rocky planet interiors, starting from an initial molten state (magma ocean). Our approach is to model viscous creep of the solid mantle, while parameterizing processes that involve melt as previously done in 1-D models, including melt-solid separation at all melt fractions, the use of an effective diffusivity to parameterize turbulent mixing, coupling to a parameterized core heat balance and a radiative surface boundary condition. These enhancements have been made to the numerical code StagYY (Tackley, PEPI 2008). We will present results for the evolution of an Earth-like planet from a molten initial state to present day, while testing the effect of uncertainties in parameters such as melt-solid density differences, surface heat loss and efficiency of turbulent mixing. Our results show rapid cooling and crystallization until the rheological transition then much slower crystallization, large-scale overturn well before full solidification, the formation and subduction of an early crust while a partially-molten upper mantle is still present, transitioning to mostly-solid-state long-term mantle convection and plate tectonics or an episodic-lid regime.

Evolution and dynamics of Earth from a molten initial stage

NASA Astrophysics Data System (ADS)

Louro Lourenço, D. J.; Tackley, P.

2016-12-01

It is now well established that most of the terrestrial planets underwent a magma ocean stage during their accretion. On Earth, it is probable that at the end of accretion, giant impacts like the hypothesised Moon-forming impact, together with other sources of heat, melted a substantial part of the mantle. The thermal and chemical evolution of the resulting magma ocean most certainly had dramatic consequences on the history of the planet. Considerable research has been done on magma oceans using simple 1-D models (e.g.: Abe, PEPI 1997; Solomatov, Treat. Geophys. 2007; Elkins-Tanton EPSL 2008). However, some aspects of the dynamics may not be adequately addressed in 1-D and require the use of 2-D or 3-D models. Moreover, new developments in mineral physics that indicate that melt can be denser than solid at high pressures (e.g.: de Koker et al., EPSL 2013) can have very important impacts on the classical views of the solidification of magma oceans (Labrosse et al., Nature 2007; Labrosse et al., The Early Earth 2015). The goal of our study is to understand and characterize the influence of melting on the long-term thermo-chemical evolution of rocky planet interiors, starting from an initial molten state (magma ocean). Our approach is to model viscous creep of the solid mantle, while parameterizing processes that involve melt as previously done in 1-D models, including melt-solid separation at all melt fractions, the use of an effective diffusivity to parameterize turbulent mixing, coupling to a parameterized core heat balance and a radiative surface boundary condition. These enhancements have been made to the numerical code StagYY (Tackley, PEPI 2008). We present results for the evolution of an Earth-like planet from a molten initial state to present day, while testing the effect of uncertainties in parameters such as melt-solid density differences, surface heat loss and efficiency of turbulent mixing. Our results show rapid cooling and crystallization until the rheological transition then much slower crystallization, large-scale overturn well before full solidification, the formation and subduction of an early crust while a partially-molten upper mantle is still present, transitioning to mostly-solid-state long-term mantle convection and plate tectonics or an episodic-lid regime.

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

NASA Astrophysics Data System (ADS)

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.

Solid-State Cloud Radar System (CRS) Upgrade and Deployment

NASA Technical Reports Server (NTRS)

McLinden, Matt; Heymsfield, Gerald; Li, Lihua; Racette, Paul; Coon, Michael; Venkatesh, Vijay

2015-01-01

The recent decade has brought rapid development in solid-state power amplifier (SSPA) technology. This has enabled the use of solid-state precipitation radar in place of high-power and high-voltage systems such as those that use Klystron or Magnetron transmitters. The NASA Goddard Space Flight Center has recently completed a comprehensive redesign of the 94 gigahertz Cloud Radar System (CRS) to incorporate a solid-state transmitter. It is the first cloud radar to achieve sensitivity comparable to that of a high-voltage transmitter using solid-state. The NASA Goddard Space Flight Center's Cloud Radar System (CRS) is a 94 gigahertz Doppler radar that flies on the NASA ER-2 high-altitude aircraft. The upgraded CRS system utilizes a state-of-the-art solid-state 94 gigahertz power amplifier with a peak transmit power of 30 watts. The modernized CRS system is detailed here with data results from its deployment during the 2014 Integrated Precipitation and Hydrology Experiment (IPHEX).

Advantages of III-nitride laser diodes in solid-state lighting: Advantages of III-nitride laser diodes in solid-state lighting

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wierer, Jonathan J.; Tsao, Jeffrey Y.

2015-01-14

III-nitride laser diodes (LDs) are an interesting light source for solid-state lighting (SSL). Modelling of LDs is performed to reveal the potential advantages over traditionally used light-emitting diodes (LEDs). The first, and most notable, advantage is LDs have higher efficiency at higher currents when compared to LEDs. This is because Auger recombination that causes efficiency droop can no longer grow after laser threshold. Second, the same phosphor-converted methods used with LEDs can also be used with LDs to produce white light with similar color rendering and color temperature. Third, producing white light from color mixed emitters is equally challenging formore » both LEDs and LDs, with neither source having a direct advantage. Fourth, the LD emission is directional and can be more readily captured and focused, leading to the possibility of novel and more compact luminaires. Finally, the smaller area and higher current density operation of LDs provides them with a potential cost advantage over LEDs. These advantages make LDs a compelling source for future SSL.« less

Microscale solid-state thermal diodes enabling ambient temperature thermal circuits for energy applications.

PubMed

Wang, Song; Cottrill, Anton L; Kunai, Yuichiro; Toland, Aubrey R; Liu, Pingwei; Wang, Wen-Jun; Strano, Michael S

2017-05-24

Thermal diodes, or devices that transport thermal energy asymmetrically, analogous to electrical diodes, hold promise for thermal energy harvesting and conservation, as well as for phononics or information processing. The junction of a phase change material and phase invariant material can form a thermal diode; however, there are limited constituent materials available for a given target temperature, particularly near ambient. In this work, we demonstrate that a micro and nanoporous polystyrene foam can house a paraffin-based phase change material, fused to PMMA, to produce mechanically robust, solid-state thermal diodes capable of ambient operation with Young's moduli larger than 11.5 MPa and 55.2 MPa above and below the melting transition point, respectively. Moreover, the composites show significant changes in thermal conductivity above and below the melting point of the constituent paraffin and rectification that is well-described by our previous theory and the Maxwell-Eucken model. Maximum thermal rectifications range from 1.18 to 1.34. We show that such devices perform reliably enough to operate in thermal diode bridges, dynamic thermal circuits capable of transforming oscillating temperature inputs into single polarity temperature differences - analogous to an electrical diode bridge with widespread implications for transient thermal energy harvesting and conservation. Overall, our approach yields mechanically robust, solid-state thermal diodes capable of engineering design from a mathematical model of phase change and thermal transport, with implications for energy harvesting.

In-line NIR spectroscopy for the understanding of polymer-drug interaction during pharmaceutical hot-melt extrusion.

PubMed

Saerens, Lien; Dierickx, Lien; Quinten, Thomas; Adriaensens, Peter; Carleer, Robert; Vervaet, Chris; Remon, Jean Paul; De Beer, Thomas

2012-05-01

The aim was to evaluate near-infrared spectroscopy for the in-line determination of the drug concentration, the polymer-drug solid-state behaviour and molecular interactions during hot-melt extrusion. Kollidon® SR was extruded with varying metoprolol tartrate (MPT) concentrations (20%, 30% and 40%) and monitored using NIR spectroscopy. A PLS model allowed drug concentration determination. The correlation between predicted and real MPT concentrations was good (R(2)=0.97). The predictive performance of the model was evaluated by the root mean square error of prediction, which was 1.54%. Kollidon® SR with 40% MPT was extruded at 105°C and 135°C to evaluate NIR spectroscopy for in-line polymer-drug solid-state characterisation. NIR spectra indicated the presence of amorphous MPT and hydrogen bonds between drug and polymer in the extrudates. More amorphous MPT and interactions could be found in the extrudates produced at 135°C than at 105°C. Raman spectroscopy, DSC and ATR FT-IR were used to confirm the NIR observations. Due to the instability of the formulation, only in-line Raman spectroscopy was an adequate confirmation tool. NIR spectroscopy is a potential PAT-tool for the in-line determination of API concentration and for the polymer-drug solid-state behaviour monitoring during pharmaceutical hot-melt extrusion. Copyright © 2012 Elsevier B.V. All rights reserved.

Dynamic Burning Effects in the Combustion of Solid Propellants with Cracks, and the Use of Granular Bed Combustion Models

DTIC Science & Technology

1980-12-01

Detachment, White Oak Laboratory, Silver Spring Code 240, Sigmund Jacobs (1) G. B. Wilmot (1) 1 Naval Underwater Systems Center, Newport (Code 5B331...Models by Kenneth K. Kuo and Mridul Kumar Systems Associates DTIC Pennsylvanir State University ELECTE for the APR 8 1981 Research Department B...ACTIVTY OF THE NAVAL MATERIAL COMMAND FOREWORD This is the final report for a research program conducted by Systems Associates, Pennsylvania State

Glass for Solid State Devices

NASA Technical Reports Server (NTRS)

Bailey, R. F.

1982-01-01

Glass film has low intrinsic compressive stress for isolating active layers of magnetic-bubble and other solid-state devices. Solid-state device structure incorporates low-stress glasses as barrier and spacer layers. Glass layers mechanically isolate substrate, conductor, and nickel/iron layers.

Current status of solid-state lithium batteries employing solid redox polymerization cathodes

NASA Astrophysics Data System (ADS)

Visco, S. J.; Doeff, M. M.; Dejonghe, L. C.

1991-03-01

The rapidly growing demand for secondary batteries having high specific energy and power has naturally led to increased efforts in lithium battery technology. Still, the increased safety risks associated with high energy density systems has tempered the enthusiasm of proponents of such systems for use in the consumer marketplace. The inherent advantages of all-solid-state batteries in regards to safety and reliability are strong factors in advocating their introduction to the marketplace. However, the low ionic conductivity of solid electrolytes relative to nonaqueous liquid electrolytes implies low power densities for solid state systems operating at ambient temperatures. Recent advances in polymer electrolytes have led to the introduction of solid electrolytes having conductivities in the range of 10(exp -4)/ohm cm at room temperature; this is still two orders of magnitude lower than liquid electrolytes. Although these improved ambient conductivities put solid state batteries in the realm of practical devices, it is clear that solid state batteries using such polymeric separators will be thin film devices. Fortunately, thin film fabrication techniques are well established in the plastics and paper industry, and present the possibility of continuous web-form manufacturing. This style of battery manufacture should make solid polymer batteries very cost-competitive with conventional secondary cells. In addition, the greater geometric flexibility of thin film solid state cells should provide benefits in terms of the end-use form factor in device design. This work discusses the status of solid redox polymerization cathodes.

Theoretical and experimental analysis of injection seeding a Q-switched alexandrite laser

NASA Technical Reports Server (NTRS)

Prasad, C. R.; Lee, H. S.; Glesne, T. R.; Monosmith, B.; Schwemmer, G. K.

1991-01-01

Injection seeding is a method for achieving linewidths of less than 500 MHz in the output of broadband, tunable, solid state lasers. Dye lasers, CW and pulsed diode lasers, and other solid state lasers have been used as injection seeders. By optimizing the fundamental laser parameters of pump energy, Q-switched pulse build-up time, injection seed power and mode matching, one can achieve significant improvements in the spectral purity of the Q-switched output. These parameters are incorporated into a simple model for analyzing spectral purity and pulse build-up processes in a Q-switched, injection-seeded laser. Experiments to optimize the relevant parameters of an alexandrite laser show good agreement.

Solid state amorphization of nanocrystalline nickel by cryogenic laser shock peening

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ye, Chang, E-mail: cye@uakron.edu; Ren, Zhencheng; Zhao, Jingyi

2015-10-07

In this study, complete solid state amorphization in nanocrystalline nickel has been achieved through cryogenic laser shock peening (CLSP). High resolution transmission electron microscopy has revealed the complete amorphous structure of the sample after CLSP processing. A molecular dynamic model has been used to investigate material behavior during the shock loading and the effects of nanoscale grain boundaries on the amorphization process. It has been found that the initial nanoscale grain boundaries increase the initial Gibbs free energy before plastic deformation and also serve as dislocation emission sources during plastic deformation to contribute to defect density increase, leading to themore » amorphization of pure nanocrystalline nickel.« less

Extended Fenske-Hall LCAO MO calculations of core-level shifts in solid P compounds

NASA Astrophysics Data System (ADS)

Franke, R.; Chassé, T.; Reinhold, J.; Streubel, P.; Szargan, R.

1997-08-01

Extended Fenske-Hall LCAO-MO ΔSCF calculations on solids modelled as H-pseudoatom saturated clusters are reported. The computational results verify the experimentally obtained initial-state (effective atomic charges, Madelung potential) and relaxation-energy contributions to the XPS phosphorus core-level binding energy shifts measured in Na 3PO 3S, Na 3PO 4, Na 2PO 3F and NH 4PF 6 in reference to red phosphorus. It is shown that the different initial-state contributions observed in the studied phosphates are determined by local and nonlocal terms while the relaxation-energy contributions are mainly dependent on the nature of the nearest neighbors of the phosphorus atom.

Current limit diagrams for dendrite formation in solid-state electrolytes for Li-ion batteries

NASA Astrophysics Data System (ADS)

Raj, R.; Wolfenstine, J.

2017-03-01

We build upon the concept that nucleation of lithium dendrites at the lithium anode-solid state electrolyte interface is instigated by the higher resistance of grain boundaries that raises the local electro-chemical potential of lithium, near the lithium-electrode. This excess electro-chemo-mechanical potential, however, is reduced by the mechanical back stress generated when the dendrite is formed within the electrolyte. These parameters are coalesced into an analytical model that prescribes a specific criterion for dendrite formation. The results are presented in the form of current limit diagrams that show the "safe" and "fail" regimes for battery function. A higher conductivity of the electrolyte can reduce dendrite formation.

Energy-tunable sources of entangled photons: a viable concept for solid-state-based quantum relays.

PubMed

Trotta, Rinaldo; Martín-Sánchez, Javier; Daruka, Istvan; Ortix, Carmine; Rastelli, Armando

2015-04-17

We propose a new method of generating triggered entangled photon pairs with wavelength on demand. The method uses a microstructured semiconductor-piezoelectric device capable of dynamically reshaping the electronic properties of self-assembled quantum dots (QDs) via anisotropic strain engineering. Theoretical models based on k·p theory in combination with finite-element calculations show that the energy of the polarization-entangled photons emitted by QDs can be tuned in a range larger than 100 meV without affecting the degree of entanglement of the quantum source. These results pave the way towards the deterministic implementation of QD entanglement resources in all-electrically-controlled solid-state-based quantum relays.

Energy-Tunable Sources of Entangled Photons: A Viable Concept for Solid-State-Based Quantum Relays

NASA Astrophysics Data System (ADS)

Trotta, Rinaldo; Martín-Sánchez, Javier; Daruka, Istvan; Ortix, Carmine; Rastelli, Armando

2015-04-01

We propose a new method of generating triggered entangled photon pairs with wavelength on demand. The method uses a microstructured semiconductor-piezoelectric device capable of dynamically reshaping the electronic properties of self-assembled quantum dots (QDs) via anisotropic strain engineering. Theoretical models based on k .p theory in combination with finite-element calculations show that the energy of the polarization-entangled photons emitted by QDs can be tuned in a range larger than 100 meV without affecting the degree of entanglement of the quantum source. These results pave the way towards the deterministic implementation of QD entanglement resources in all-electrically-controlled solid-state-based quantum relays.

Application of the dynamic model of Saeman to an industrial rotary kiln incinerator: numerical and experimental results.

PubMed

Ndiaye, L G; Caillat, S; Chinnayya, A; Gambier, D; Baudoin, B

2010-07-01

In order to simulate granular materials structure in a rotary kiln under the steady-state regime, a mathematical model has been developed by Saeman (1951). This model enables the calculation of the bed profiles, the axial velocity and solids flow rate along the kiln. This model can be coupled with a thermochemical model, in the case of a reacting moving bed. This dynamic model was used to calculate the bed profile for an industrial size kiln and the model projections were validated by measurements in a 4 m diameter by 16 m long industrial rotary kiln. The effect of rotation speed under solids bed profile and the effect of the feed rate under filling degree were established. On the basis of the calculations and the experimental results a phenomenological relation for the residence time estimation was proposed for the rotary kiln. Copyright (c) 2009 Elsevier Ltd. All rights reserved.

Determination of the main solid-state form of albendazole in bulk drug, employing Raman spectroscopy coupled to multivariate analysis.

PubMed

Calvo, Natalia L; Arias, Juan M; Altabef, Aída Ben; Maggio, Rubén M; Kaufman, Teodoro S

2016-09-10

Albendazole (ALB) is a broad-spectrum anthelmintic, which exhibits two solid-state forms (Forms I and II). The Form I is the metastable crystal at room temperature, while Form II is the stable one. Because the drug has poor aqueous solubility and Form II is less soluble than Form I, it is desirable to have a method to assess the solid-state form of the drug employed for manufacturing purposes. Therefore, a Partial Least Squares (PLS) model was developed for the determination of Form I of ALB in its mixtures with Form II. For model development, both solid-state forms of ALB were prepared and characterized by microscopic (optical and with normal and polarized light), thermal (DSC) and spectroscopic (ATR-FTIR, Raman) techniques. Mixtures of solids in different ratios were prepared by weighing and mechanical mixing of the components. Their Raman spectra were acquired, and subjected to peak smoothing, normalization, standard normal variate correction and de-trending, before performing the PLS calculations. The optimal spectral region (1396-1280cm(-1)) and number of latent variables (LV=3) were obtained employing a moving window of variable size strategy. The method was internally validated by means of the leave one out procedure, providing satisfactory statistics (r(2)=0.9729 and RMSD=5.6%) and figures of merit (LOD=9.4% and MDDC=1.4). Furthermore, the method's performance was also evaluated by analysis of two validation sets. Validation set I was used for assessment of linearity and range and Validation set II, to demonstrate accuracy and precision (Recovery=101.4% and RSD=2.8%). Additionally, a third set of spiked commercial samples was evaluated, exhibiting excellent recoveries (94.2±6.4%). The results suggest that the combination of Raman spectroscopy with multivariate analysis could be applied to the assessment of the main crystal form and its quantitation in samples of ALB bulk drug, in the routine quality control laboratory. Copyright © 2016 Elsevier B.V. All rights reserved.

Three-Dimensional Solid-State Lithium-Ion Batteries Fabricated by Conformal Vapor-Phase Chemistry.

PubMed

Pearse, Alexander; Schmitt, Thomas; Sahadeo, Emily; Stewart, David M; Kozen, Alexander; Gerasopoulos, Konstantinos; Talin, A Alec; Lee, Sang Bok; Rubloff, Gary W; Gregorczyk, Keith E

2018-05-22

Three-dimensional thin-film solid-state batteries (3D TSSB) were proposed by Long et al. in 2004 as a structure-based approach to simultaneously increase energy and power densities. Here, we report experimental realization of fully conformal 3D TSSBs, demonstrating the simultaneous power-and-energy benefits of 3D structuring. All active battery components-electrodes, solid electrolyte, and current collectors-were deposited by atomic layer deposition (ALD) onto standard CMOS processable silicon wafers microfabricated to form arrays of deep pores with aspect ratios up to approximately 10. The cells utilize an electrochemically prelithiated LiV 2 O 5 cathode, a very thin (40-100 nm) Li 2 PO 2 N solid electrolyte, and a SnN x anode. The fabrication process occurs entirely at or below 250 °C, promising compatibility with a variety of substrates as well as integrated circuits. The multilayer battery structure enabled all-ALD solid-state cells to deliver 37 μAh/cm 2 ·μm (normalized to cathode thickness) with only 0.02% per-cycle capacity loss. Conformal fabrication of full cells over 3D substrates increased the areal discharge capacity by an order of magnitude while simulteneously improving power performance, a trend consistent with a finite element model. This work shows that the exceptional conformality of ALD, combined with conventional semiconductor fabrication methods, provides an avenue for the successful realization of long-sought 3D TSSBs which provide power performance scaling in regimes inaccessible to planar form factor cells.

Li + Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li 3 OCl Electrolyte

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stegmaier, Saskia; Voss, Johannes; Reuter, Karsten

In a solid-state Li ion battery, the solid-state electrolyte exits principally in regions of high externally applied potentials, and this varies rapidly at the interfaces with electrodes due to the formation of electrochemical double layers. Here, we investigate the implications of these for a model solid-state Li ion battery Li|Li 3OCl|C, where C is simply a metallic intercalation cathode. We use DFT to calculate the potential dependence of the formation energies of the Li + charge carriers in superionic Li 3OCl. We find that Li+ vacancies are the dominant species at the cathode while Li+ interstitials dominate at the anode.more » With typical Mg aliovalent doping of Li 3OCl, Li + vacancies dominate the bulk of the electrolyte as well, with freely mobile vacancies only ~ 10 -4 of the Mg doping density at room temperature. We study the repulsive interaction between Li+ vacancies and find that this is extremely short range, typically only one lattice constant due to local structural relaxation around the vacancy and this is significantly shorter than pure electrostatic screening. We model a Li 3OCl- cathode interface by treating the cathode as a nearly ideal metal using a polarizable continuum model with an ε r = 1000. There is a large interface segregation free energy of ~ - 1 eV per Li + vacancy. Combined with the short range for repulsive interactions of the vacancies, this means that very large vacancy concentrations will build up in a single layer of Li 3OCl at the cathode interface to form a compact double layer. The calculated potential drop across the interface is ~ 3 V for a nearly full concentration of vacancies at the surface. This suggests that nearly all the cathode potential drop in Li 3OCl occurs at the Helmholtz plane rather than in a diffuse space-charge region. We suggest that the conclusions found here will be general to other superionic conductors as well.« less

Li + Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li 3 OCl Electrolyte

DOE PAGES

Stegmaier, Saskia; Voss, Johannes; Reuter, Karsten; ...

2017-04-26

In a solid-state Li ion battery, the solid-state electrolyte exits principally in regions of high externally applied potentials, and this varies rapidly at the interfaces with electrodes due to the formation of electrochemical double layers. Here, we investigate the implications of these for a model solid-state Li ion battery Li|Li 3OCl|C, where C is simply a metallic intercalation cathode. We use DFT to calculate the potential dependence of the formation energies of the Li + charge carriers in superionic Li 3OCl. We find that Li+ vacancies are the dominant species at the cathode while Li+ interstitials dominate at the anode.more » With typical Mg aliovalent doping of Li 3OCl, Li + vacancies dominate the bulk of the electrolyte as well, with freely mobile vacancies only ~ 10 -4 of the Mg doping density at room temperature. We study the repulsive interaction between Li+ vacancies and find that this is extremely short range, typically only one lattice constant due to local structural relaxation around the vacancy and this is significantly shorter than pure electrostatic screening. We model a Li 3OCl- cathode interface by treating the cathode as a nearly ideal metal using a polarizable continuum model with an ε r = 1000. There is a large interface segregation free energy of ~ - 1 eV per Li + vacancy. Combined with the short range for repulsive interactions of the vacancies, this means that very large vacancy concentrations will build up in a single layer of Li 3OCl at the cathode interface to form a compact double layer. The calculated potential drop across the interface is ~ 3 V for a nearly full concentration of vacancies at the surface. This suggests that nearly all the cathode potential drop in Li 3OCl occurs at the Helmholtz plane rather than in a diffuse space-charge region. We suggest that the conclusions found here will be general to other superionic conductors as well.« less

Conformational and orientational order and disorder in solid polytetrafluoroethylene

NASA Astrophysics Data System (ADS)

Sprik, Michiel; Rothlisberger, Ursula; Klein, Michael L.

The low pressure phase diagram of solid polytetrafluoroethylene (PTFE/Teflon) has been investigated using constant temperature-constant pressure molecular dynamics techniques and a new all-atom potential model for fluorocarbons. The simulation was started in an ordered low temperature phase in which the molecules are parallel and have a helical conformation with a pitch of uniform magnitude and sign (chirality). In accordance with experiment, a transition to an orientationally disordered state is observed upon heating. The coherent helical winding of CF2 groups also disappears abruptly at the transition but short helical segments remain and become equally distributed between left and right chirality with increasing temperature. The orientational and conformational disorder is accompanied by translational diffusion along the chain direction. At a still higher temperature melting sets in. On cooling, the disordered solid phase is recovered and its structure is shown to be identical to that generated on heating. On further cooling, a spontaneous ordering transition is observed but the system fails to recover a uniform helical ground state. Instead, the high pressure ordered monoclinic all- trans (alkane-like) structure is obtained: an observation that indicates a deficiency in the potential model.

Pomace waste management scenarios in Québec--impact on greenhouse gas emissions.

PubMed

Gassara, Fatma; Brar, S K; Pelletier, F; Verma, M; Godbout, S; Tyagi, R D

2011-09-15

Fruit processing industries generate tremendous amount of solid wastes which is almost 35-40% dry weight of the total produce used for the manufacturing of juices. These solid wastes, referred to as, "pomace" contain high moisture content (70-75%) and biodegradable organic load (high BOD and COD values) so that their management is an important issue. During the management of these pomace wastes by different strategies comprising incineration, landfill, composting, solid-state fermentation to produce high-value enzymes and animal feed, there is production of greenhouse gases (GHG) which must be taken into account. In this perspective, this study is unique that discusses the GHG emission analysis of agro-industrial waste management strategies, especially apple pomace waste management and repercussions of value-addition of these wastes in terms of their sustainability using life cycle assessment (LCA) model. The results of the analysis indicated that, among all the apple pomace management sub-models for a functional unit, solid-state fermentation to produce enzymes was the most effective method for reducing GHG emissions (906.81 tons CO(2) eq. per year), while apple pomace landfill resulted in higher GHG emissions (1841.00 tons CO(2) eq. per year). The assessment and inventory of GHG emissions during solid-state fermentation gave positive indications of environmental sustainability for the use of this strategy to manage apple pomace and other agricultural wastes, particularly in Quebec and also extended to other countries. The analysis and use of parameters in this study were drawn from various analytical approaches and data sources. There was absence of some data in the literature which led to consideration of some assumptions in order to calculate GHG emissions. Hence, supplementary experimental studies will be very important to calculate the GHG emissions coefficients during agro-industrial waste management. Copyright © 2011 Elsevier B.V. All rights reserved.

Characterization of the temperature and humidity-dependent phase diagram of amorphous nanoscale organic aerosols.

PubMed

Rothfuss, Nicholas E; Petters, Markus D

2017-03-01

Atmospheric aerosols can exist in amorphous semi-solid or glassy phase states. These states are determined by the temperature (T) and relative humidity (RH). New measurements of viscosity for amorphous semi-solid nanometer size sucrose particles as a function of T and RH are reported. Viscosity is measured by inducing coagulation between two particles and probing the thermodynamic states that induce the particle to relax into a sphere. It is shown that the glass transition temperature can be obtained by extrapolation to 10 12 Pa s from the measured temperature-dependent viscosity in the 10 6 to 10 7 Pa s range. The experimental methodology was refined to allow isothermal probing of RH dependence and to increase the range of temperatures over which the dry temperature dependence can be studied. Several experiments where one monomer was sodium dodecyl sulfate (SDS), which remains solid at high RH, are also reported. These sucrose-SDS dimers were observed to relax into a sphere at T and RH similar to those observed in sucrose-sucrose dimers, suggesting that amorphous sucrose will flow over an insoluble particle at a viscosity similar to that characteristic of coalescence between two sucrose particles. Possible physical and analytical implications of this observation are considered. The data reported here suggest that semi-solid viscosity between 10 4 and 10 12 Pa s can be modelled over a wide range of T and RH using an adapted Vogel-Fulcher-Tammann equation and the Gordon-Taylor mixing rule. Sensitivity of modelled viscosity to variations in dry glass transition temperature, Gordon-Taylor constant, and aerosol hygroscopicity are explored, along with implications for atmospheric processes such as ice nucleation of glassy organic aerosols in the upper free troposphere. The reported measurement and modelling framework provides a template for characterizing the phase diagram of other amorphous aerosol systems, including secondary organic aerosols.

A new model for predicting moisture uptake by packaged solid pharmaceuticals.

PubMed

Chen, Y; Li, Y

2003-04-14

A novel mathematical model has been developed for predicting moisture uptake by packaged solid pharmaceutical products during storage. High density polyethylene (HDPE) bottles containing the tablet products of two new chemical entities and desiccants are investigated. Permeability of the bottles is determined at different temperatures using steady-state data. Moisture sorption isotherms of the two model drug products and desiccants at the same temperatures are determined and expressed in polynomial equations. The isotherms are used for modeling the time-humidity profile in the container, which enables the prediction of the moisture content of individual component during storage. Predicted moisture contents agree well with real time stability data. The current model could serve as a guide during packaging selection for moisture protection, so as to reduce the cost and cycle time of screening study.

Correlated resistive/capacitive state variability in solid TiO2 based memory devices

NASA Astrophysics Data System (ADS)

Li, Qingjiang; Salaoru, Iulia; Khiat, Ali; Xu, Hui; Prodromakis, Themistoklis

2017-05-01

In this work, we experimentally demonstrated the correlated resistive/capacitive switching and state variability in practical TiO2 based memory devices. Based on filamentary functional mechanism, we argue that the impedance state variability stems from the randomly distributed defects inside the oxide bulk. Finally, our assumption was verified via a current percolation circuit model, by taking into account of random defects distribution and coexistence of memristor and memcapacitor.

Atomic kinetic energy, momentum distribution, and structure of solid neon at zero temperature

NASA Astrophysics Data System (ADS)

Cazorla, C.; Boronat, J.

2008-01-01

We report on the calculation of the ground-state atomic kinetic energy Ek and momentum distribution of solid Ne by means of the diffusion Monte Carlo method and Aziz HFD-B pair potential. This approach is shown to perform notably for this crystal since we obtain very good agreement with respect to experimental thermodynamic data. Additionally, we study the structural properties of solid Ne at densities near the equilibrium by estimating the radial pair-distribution function, Lindemann’s ratio, and atomic density profile around the positions of the perfect crystalline lattice. Our value for Ek at the equilibrium density is 41.51(6)K , which agrees perfectly with the recent prediction made by Timms , 41(2)K , based on their deep-inelastic neutron scattering experiments carried out over the temperature range 4-20K , and also with previous path integral Monte Carlo results obtained with the Lennard-Jones and Aziz HFD-C2 atomic pairwise interactions. The one-body density function of solid Ne is calculated accurately and found to fit perfectly, within statistical uncertainty, to a Gaussian curve. Furthermore, we analyze the degree of anharmonicity of solid Ne by calculating some of its microscopic ground-state properties within traditional harmonic approaches. We provide insightful comparison to solid He4 in terms of the Debye model in order to assess the relevance of anharmonic effects in Ne.

NMR at Low and Ultra-Low Temperatures

PubMed Central

Tycko, Robert

2017-01-01

Conspectus Solid state nuclear magnetic resonance (NMR) measurements at low temperatures have been common in physical sciences for many years, and are becoming increasingly important in studies of biomolecular systems. This article reviews a diverse set of projects from my laboratory, dating back to the early 1990s, that illustrate the motivations for low-temperature solid state NMR, the types of information that are available from the measurements, and likely directions for future research. These projects include NMR studies of both physical and biological systems, performed at low (cooled with nitrogen, down to 77 K) and very low (cooled with helium, below 77 K) temperatures, and performed with and without magic-angle spinning (MAS). In NMR studies of physical systems, the main motivation is to study phenomena that occur only at low temperatures. Two examples from my laboratory are studies of molecular rotation and an orientational ordering in solid C60 at low temperatures and studies of unusual electronic states, called skyrmions, in two-dimensionally confined electron systems within semiconductor quantum wells. NMR measurements on quantum wells were facilitated by optical pumping of nuclear spin polarizations, a signal enhancement phenomenon that exists at very low temperatures. In studies of biomolecular systems, motivations for low-temperature NMR include suppression of molecular tumbling (thereby permitting solid state NMR measurements on soluble proteins), suppression of conformational exchange (thereby permitting quantitation of conformational distributions), and trapping of transient intermediate states in a non-equilibrium kinetic process (by rapid freeze-quenching). Solid state NMR measurements on AIDS-related peptide/antibody complexes, chemically denatured states of the model protein HP35, and a transient intermediate in the rapid folding pathway of HP35 illustrate these motivations. NMR sensitivity generally increases with decreasing sample temperature. It is therefore advantageous to go as cold as possible, particularly in studies of biomolecular systems in frozen solutions. However, solid state NMR studies of biomolecular systems generally require rapid MAS. A novel MAS NMR probe design that uses nitrogen gas for sample spinning and cold helium only for sample cooling allows a wide variety of solid state NMR measurements to be performed on biomolecular systems at 20-25 K, where signals are enhanced by factors of 12-15 relative to measurements at room temperature. MAS NMR at very low temperatures also facilitates dynamic nuclear polarization (DNP), allowing sizeable additional signal enhancements and large absolute NMR signal amplitudes to be achieved with relatively low microwave powers. Current research in my laboratory seeks to develop and exploit DNP-enhanced MAS NMR at very low temperatures, for example in studies of transient intermediates in protein folding and aggregation processes and studies of peptide/protein complexes that can be prepared only at low concentrations. PMID:23470028

Public–private partnerships in solid waste management: sustainable development strategies for Brazil.

PubMed

Kruljac, Shani

2012-01-01

An often overlooked issue in the discussion of sustainable development is that of municipal solid waste management. Yet solid waste management is pervasive in all sustainable development objectives: its management, or lack thereof, can have major implications for the health of the environment, economy and society. This article argues the need for a governance dimension in the sustainability model, taking into account implementation strategies, monitoring and institutional controls. This focus heavily relies on integrated public–private partnerships and deliberative democracy approaches in order to achieve sustainability within the solid waste management sector. In this article, national and local policies in Brazil are analysed, primarily focusing on the inclusion of informal waste collection into municipal solid waste management schemes. The city of Curitiba, in the state of Paraná, which is world-renowned for its innovative sustainable development policies, is used to frame and illustrate the case.

Rational coating of Li7P3S11 solid electrolyte on MoS2 electrode for all-solid-state lithium ion batteries

NASA Astrophysics Data System (ADS)

Xu, R. C.; Wang, X. L.; Zhang, S. Z.; Xia, Y.; Xia, X. H.; Wu, J. B.; Tu, J. P.

2018-01-01

Large interfacial resistance between electrode and electrolyte limits the development of high-performance all-solid-state batteries. Herein we report a uniform coating of Li7P3S11 solid electrolyte on MoS2 to form a MoS2/Li7P3S11 composite electrode for all-solid-state lithium ion batteries. The as-synthesized Li7P3S11 processes a high ionic of 2.0 mS cm-1 at room temperature. Due to homogeneous union and reduced interfacial resistance, the assembled all-solid-state batteries with the MoS2/Li7P3S11 composite electrode exhibit higher reversible capacity of 547.1 mAh g-1 at 0.1 C and better cycling stability than the counterpart based on untreated MoS2. Our study provides a new reference for design/fabrication of advanced electrode materials for high-performance all-solid-state batteries.

Modification of the solid-state nature of sulfathiazole and sulfathiazole sodium by spray drying.

PubMed

Bianco, Stefano; Caron, Vincent; Tajber, Lidia; Corrigan, Owen I; Nolan, Lorraine; Hu, Yun; Healy, Anne Marie

2012-06-01

Solid-state characterisation of a drug following pharmaceutical processing and upon storage is fundamental to successful dosage form development. The aim of the study was to investigate the effects of using different solvents, feed concentrations and spray drier configuration on the solid-state nature of the highly polymorphic model drug, sulfathiazole (ST) and its sodium salt (STNa). The drugs were spray-dried from ethanol, acetone and mixtures of these organic solvents with water. Additionally, STNa was spray-dried from pure water. The physicochemical properties including the physical stability of the spray-dried powders were compared to the unprocessed materials. Spray drying of ST from either acetonic or ethanolic solutions with the spray drier operating in a closed cycle mode yielded crystalline powders. In contrast, the powders obtained from ethanolic solutions with the spray drier operating in an open cycle mode were amorphous. Amorphous ST crystallised to pure form I at ≤35 % relative humidity (RH) or to polymorphic mixtures at higher RH values. The usual crystal habit of form I is needle-like, but spherical particles of this polymorph were generated by spray drying. STNa solutions resulted in an amorphous material upon processing, regardless of the solvent and the spray drier configuration employed. Moisture induced crystallisation of amorphous STNa to a sesquihydrate, whilst crystallisation upon heating gave rise to a new anhydrous polymorph. This study indicated that control of processing and storage parameters can be exploited to produce drugs with a specific/desired solid-state nature.

Advanced solid-state NMR spectroscopy of natural organic matter

USDA-ARS?s Scientific Manuscript database

Solid-state NMR is essential for the characterization of natural organic matter (NOM) and is gaining importance in geosciences and environmental sciences. This review is intended to highlight advanced solid-state NMR techniques, especially the systematic approach to NOM characterization, and their ...

Quantitative secondary electron detection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agrawal, Jyoti; Joy, David C.; Nayak, Subuhadarshi

Quantitative Secondary Electron Detection (QSED) using the array of solid state devices (SSD) based electron-counters enable critical dimension metrology measurements in materials such as semiconductors, nanomaterials, and biological samples (FIG. 3). Methods and devices effect a quantitative detection of secondary electrons with the array of solid state detectors comprising a number of solid state detectors. An array senses the number of secondary electrons with a plurality of solid state detectors, counting the number of secondary electrons with a time to digital converter circuit in counter mode.

Solid-state reduction of iron in olivine-planetary and meteoritic evolution.

PubMed

Boland, J N; Duba, A

1981-11-12

Iron-nickel metallic particles have been reported in meteorites 1 and lunar 2-5 and terrestrial 6,7 rocks. The origin of these metallic particles is not unique as they may be formed by (1) condensation from a primordial solar nebula 8 ; (2) crystallization from a melt; and (3) subsolidus reduction reactions under low oxygen or sulphur fugacity. We report here an electron microscopy study of the solid-state microstructural development in olivine single crystals (Fo 92 ) in which half of the iron has been reduced to the metallic state by a gas-solid interaction in the temperature range 950-1,500 °C. The reaction, Fo 92 →Fo 96 +metallic Fe(Ni in solid solution)+pyroxene, begins with a homogeneous transformation involving fine-scale metallic precipitates resembling Guinier-Preston zones 9 . The microstructure develops by the growth of the first-formed precipitates during an Ostwald ripening process 9 in which the precipitates located in the dislocation sub-boundaries develop in preference to precipitates in the subgrains. On the other hand, pyroxene is first observed to nucleate heterogeneously at pre-existing dislocations and its coarsening rate is more than an order-of-magnitude faster than that of the metallic phase. Besides the textural similarity of the observed microstructures with that reported for some of the lunar materials 2 , these results have important implications for the physical models of accretion of terrestrial planets, planetesimals and meteorites 10 , especially with respect to the distribution of siderophile elements. The rate of reaction observed here places constraints on models for the formation of the Earth's core by segregation of a metallic phase with or without reduction.

40 CFR Table Jj-3 to Subpart Jj of... - State-Specific Volatile Solids (VS) and Nitrogen (N) Excretion Rates for Cattle

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 21 2011-07-01 2011-07-01 false State-Specific Volatile Solids (VS) and Nitrogen (N) Excretion Rates for Cattle JJ Table JJ-3 to Subpart JJ of Part 98 Protection of... Volatile Solids (VS) and Nitrogen (N) Excretion Rates for Cattle State Volatile solids excretion rate (kg...

Production of glutaminase(E.C. 3.2.1.5) from Zygosaccharomyces rouxii in solid-state fermentation and modeling the growth of Z. rouxii therein.

PubMed

Iyer, Padma; Singhal, Rekha S

2010-04-01

Glutaminase production in Zygosacchromyces rouxii by solid-state fermentation (SSF) is detailed. Substrates screening showed best results with oatmeal (OM) and wheatbran (WB). Further, a 1:1 combination of OM: WB gave 0.614units/gds with artificial sea water (ASW) as moistening agent. Evaluation of additional carbon, nitrogen, aminoacids and minerals supplementation was done. A central composite design was employed to investigate effects of four variables, viz. moisture content, glucose, corn steep liquor and glutamine on production. A 4-fold increase in enzyme production was obtained. Studies were undertaken to analyze the time course model the microbial growth and nutrient utilization during SSF. Logistic equation (R2=0.8973), describing the growth model of Z.rouxii was obtained, with maximum values of micronm and Xm at 0.326h-1 and 7.35% of dry matter weight loss, respectively. A good-fit model to describe utilization of total carbohydrate (R2=0.9906) nitrogen concentration (R2=0.9869) with time was obtained. The model was used successfully to predict enzyme production (R2=0.7950).

Local Laser Cooling of Yb:YLF to 110 K

DTIC Science & Technology

2011-09-01

R. I . Epstein, “Optical refrigeration,” Nat. Photonics 1(12), 693–699 (2007). 3. M. Sheik- Bahae and R. I . Epstein, “Laser cooling of solids,” Laser...15. W. M. Patterson, M. Sheik- Bahae , R. I . Epstein, and M. P. Hehlen, “Model of laser-induced temperature changes in solid-state optical...179 (2001). 19. M. P. Hasselbeck, M. Sheik- Bahae , and R. I . Epstein, “Effect of high carrier density on luminescence thermometry in semiconductors

First Principles Modeling of Structure and Transport in Solid Polymer Electrolytes, Ionic Liquids, and Methanol/Water Mixtures

DTIC Science & Technology

2016-02-10

potential in making high- performance solid state lithium ion batteries [1,2]. Among them, the polyethylene oxide-alkali salts systems PEO6:XPF6 (X = H...electrolytes for magnesium batteries incorporating chloro- or iodo- ionic liquids. Much of this work was done in collaboration with the experimental group...magnesium batteries incorporating chloro- or iodo- ionic liquids. Much of this work was done in collaboration with the experimental group of Prof. Vito Di

A survey of current solid state star tracker technology

NASA Astrophysics Data System (ADS)

Armstrong, R. W.; Staley, D. A.

1985-12-01

This paper is a survey of the current state of the art in design of star trackers for spacecraft attitude determination systems. Specific areas discussed are sensor technology, including the current state-of-the-art solid state sensors and techniques of mounting and cooling the sensor, analog image preprocessing electronics performance, and digital processing hardware and software. Three examples of area array solid state star tracker development are presented - ASTROS, developed by the Jet Propulsion Laboratory, the Retroreflector Field Tracker (RFT) by Ball Aerospace, and TRW's MADAN. Finally, a discussion of solid state line arrays explores the possibilities for one-dimensional imagers which offer simplified scan control electronics.

TANK48 CFD MODELING ANALYSIS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, S.

2011-05-17

The process of recovering the waste in storage tanks at the Savannah River Site (SRS) typically requires mixing the contents of the tank to ensure uniformity of the discharge stream. Mixing is accomplished with one to four dual-nozzle slurry pumps located within the tank liquid. For the work, a Tank 48 simulation model with a maximum of four slurry pumps in operation has been developed to estimate flow patterns for efficient solid mixing. The modeling calculations were performed by using two modeling approaches. One approach is a single-phase Computational Fluid Dynamics (CFD) model to evaluate the flow patterns and qualitativemore » mixing behaviors for a range of different modeling conditions since the model was previously benchmarked against the test results. The other is a two-phase CFD model to estimate solid concentrations in a quantitative way by solving the Eulerian governing equations for the continuous fluid and discrete solid phases over the entire fluid domain of Tank 48. The two-phase results should be considered as the preliminary scoping calculations since the model was not validated against the test results yet. A series of sensitivity calculations for different numbers of pumps and operating conditions has been performed to provide operational guidance for solids suspension and mixing in the tank. In the analysis, the pump was assumed to be stationary. Major solid obstructions including the pump housing, the pump columns, and the 82 inch central support column were included. The steady state and three-dimensional analyses with a two-equation turbulence model were performed with FLUENT{trademark} for the single-phase approach and CFX for the two-phase approach. Recommended operational guidance was developed assuming that local fluid velocity can be used as a measure of sludge suspension and spatial mixing under single-phase tank model. For quantitative analysis, a two-phase fluid-solid model was developed for the same modeling conditions as the single-phase model. The modeling results show that the flow patterns driven by four pump operation satisfy the solid suspension requirement, and the average solid concentration at the plane of the transfer pump inlet is about 12% higher than the tank average concentrations for the 70 inch tank level and about the same as the tank average value for the 29 inch liquid level. When one of the four pumps is not operated, the flow patterns are satisfied with the minimum suspension velocity criterion. However, the solid concentration near the tank bottom is increased by about 30%, although the average solid concentrations near the transfer pump inlet have about the same value as the four-pump baseline results. The flow pattern results show that although the two-pump case satisfies the minimum velocity requirement to suspend the sludge particles, it provides the marginal mixing results for the heavier or larger insoluble materials such as MST and KTPB particles. The results demonstrated that when more than one jet are aiming at the same position of the mixing tank domain, inefficient flow patterns are provided due to the highly localized momentum dissipation, resulting in inactive suspension zone. Thus, after completion of the indexed solids suspension, pump rotations are recommended to avoid producing the nonuniform flow patterns. It is noted that when tank liquid level is reduced from the highest level of 70 inches to the minimum level of 29 inches for a given number of operating pumps, the solid mixing efficiency becomes better since the ratio of the pump power to the mixing volume becomes larger. These results are consistent with the literature results.« less

Rotational isomerism of molecules in condensed phases

NASA Astrophysics Data System (ADS)

Sakka, Tetsuo; Iwasaki, Matae; Ogata, Yukio

1991-08-01

A statistical mechanical model is developed for the description of the conformational distribution of organic molecules in the liquid and solid phases. In the model, they are assumed to have one internal freedom of rotation. The molecules are fixed to lattice sites and have two types of ordering, conformational and distributional. The latter is supposed to represent an ordering typical of solid state. The model is compared with the experimental results of the rotational-isomeric ratio of 1,2-dichloro-1,1-difluoroethane, in the temperature range from 77 to 300 K. It explains successfully the experimental results, especially the behavior near the melting point. From the point of view of melting, the present model is an extension of the Lennard-Jones and Devonshire model, because, when the distinctions between the two conformers are neglected, the parameter representing the distributional ordering of the molecules results in the same equation as that derived from the Lennard-Jones and Devonshire model.

Synthesis of POSS-based ionic conductors with low glass transition temperatures for efficient solid-state dye-sensitized solar cells.

PubMed

Zhang, Wei; Wang, Zhong-Sheng

2014-07-09

Replacing liquid-state electrolytes with solid-state electrolytes has been proven to be an effective way to improve the durability of dye-sensitized solar cells (DSSCs). We report herein the synthesis of amorphous ionic conductors based on polyhedral oligomeric silsesquioxane (POSS) with low glass transition temperatures for solid-state DSSCs. As the ionic conductor is amorphous and in the elastomeric state at the operating temperature of DSSCs, good pore filling in the TiO2 film and good interfacial contact between the solid-state electrolyte and the TiO2 film can be guaranteed. When the POSS-based ionic conductor containing an allyl group is doped with only iodine as the solid-state electrolyte without any other additives, power conversion efficiency of 6.29% has been achieved with good long-term stability under one-sun soaking for 1000 h.

Statistical Mechanical Model for Adsorption Coupled with SAFT-VR Mie Equation of State.

PubMed

Franco, Luís F M; Economou, Ioannis G; Castier, Marcelo

2017-10-24

We extend the SAFT-VR Mie equation of state to calculate adsorption isotherms by considering explicitly the residual energy due to the confinement effect. Assuming a square-well potential for the fluid-solid interactions, the structure imposed by the fluid-solid interface is calculated using two different approaches: an empirical expression proposed by Travalloni et al. ( Chem. Eng. Sci. 65 , 3088 - 3099 , 2010 ), and a new theoretical expression derived by applying the mean value theorem. Adopting the SAFT-VR Mie ( Lafitte et al. J. Chem. Phys. , 139 , 154504 , 2013 ) equation of state to describe the fluid-fluid interactions, and solving the phase equilibrium criteria, we calculate adsorption isotherms for light hydrocarbons adsorbed in a carbon molecular sieve and for carbon dioxide, nitrogen, and water adsorbed in a zeolite. Good results are obtained from the model using either approach. Nonetheless, the theoretical expression seems to correlate better the experimental data than the empirical one, possibly implying that a more reliable way to describe the structure ensures a better description of the thermodynamic behavior.

Enzymatic saccharification of pretreated wheat straw: comparison of solids-recycling, sequential hydrolysis and batch hydrolysis.

PubMed

Pihlajaniemi, Ville; Sipponen, Satu; Sipponen, Mika H; Pastinen, Ossi; Laakso, Simo

2014-02-01

In the enzymatic hydrolysis of lignocellulose materials, the recycling of the solid residue has previously been considered within the context of enzyme recycling. In this study, a steady state investigation of a solids-recycling process was made with pretreated wheat straw and compared to sequential and batch hydrolysis at constant reaction times, substrate feed and liquid and enzyme consumption. Compared to batch hydrolysis, the recycling and sequential processes showed roughly equal hydrolysis yields, while the volumetric productivity was significantly increased. In the 72h process the improvement was 90% due to an increased reaction consistency, while the solids feed was 16% of the total process constituents. The improvement resulted primarily from product removal, which was equally efficient in solids-recycling and sequential hydrolysis processes. No evidence of accumulation of enzymes beyond the accumulation of the substrate was found in recycling. A mathematical model of solids-recycling was constructed, based on a geometrical series. Copyright © 2013 Elsevier Ltd. All rights reserved.

Improving the dissolution rate of poorly water soluble drug by solid dispersion and solid solution: pros and cons.

PubMed

Chokshi, Rina J; Zia, Hossein; Sandhu, Harpreet K; Shah, Navnit H; Malick, Waseem A

2007-01-01

The solid dispersions with poloxamer 188 (P188) and solid solutions with polyvinylpyrrolidone K30 (PVPK30) were evaluated and compared in an effort to improve aqueous solubility and bioavailability of a model hydrophobic drug. All preparations were characterized by differential scanning calorimetry, powder X-ray diffraction, intrinsic dissolution rates, and contact angle measurements. Accelerated stability studies also were conducted to determine the effects of aging on the stability of various formulations. The selected solid dispersion and solid solution formulations were further evaluated in beagle dogs for in vivo testing. Solid dispersions were characterized to show that the drug retains its crystallinity and forms a two-phase system. Solid solutions were characterized to be an amorphous monophasic system with transition of crystalline drug to amorphous state. The evaluation of the intrinsic dissolution rates of various preparations indicated that the solid solutions have higher initial dissolution rates compared with solid dispersions. However, after storage at accelerated conditions, the dissolution rates of solid solutions were lower due to partial reversion to crystalline form. The drug in solid dispersion showed better bioavailability in comparison to solid solution. Therefore, considering physical stability and in vivo study results, the solid dispersion was the most suitable choice to improve dissolution rates and hence the bioavailability of the poorly water soluble drug.

40 CFR 256.22 - Recommendations for State regulatory powers.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 25 2014-07-01 2014-07-01 false Recommendations for State regulatory powers. 256.22 Section 256.22 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste...

40 CFR 256.22 - Recommendations for State regulatory powers.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 26 2013-07-01 2013-07-01 false Recommendations for State regulatory powers. 256.22 Section 256.22 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste...

40 CFR 256.21 - Requirements for State regulatory powers.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 26 2013-07-01 2013-07-01 false Requirements for State regulatory powers. 256.21 Section 256.21 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste...

40 CFR 256.21 - Requirements for State regulatory powers.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 26 2012-07-01 2011-07-01 true Requirements for State regulatory powers. 256.21 Section 256.21 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste...

40 CFR 256.20 - Requirements for State legal authority.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 26 2013-07-01 2013-07-01 false Requirements for State legal authority. 256.20 Section 256.20 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste...

40 CFR 256.20 - Requirements for State legal authority.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 26 2012-07-01 2011-07-01 true Requirements for State legal authority. 256.20 Section 256.20 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste...

40 CFR 256.21 - Requirements for State regulatory powers.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 25 2014-07-01 2014-07-01 false Requirements for State regulatory powers. 256.21 Section 256.21 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste...

40 CFR 256.20 - Requirements for State legal authority.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 25 2014-07-01 2014-07-01 false Requirements for State legal authority. 256.20 Section 256.20 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste...

40 CFR 256.22 - Recommendations for State regulatory powers.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 26 2012-07-01 2011-07-01 true Recommendations for State regulatory powers. 256.22 Section 256.22 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste...

40 CFR 256.20 - Requirements for State legal authority.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 25 2011-07-01 2011-07-01 false Requirements for State legal authority. 256.20 Section 256.20 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste...

40 CFR 256.20 - Requirements for State legal authority.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Requirements for State legal authority. 256.20 Section 256.20 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste...

A zwitterionic gel electrolyte for efficient solid-state supercapacitors

PubMed Central

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

Graphene/activated carbon supercapacitors with sulfonated-polyetheretherketone as solid-state electrolyte and multifunctional binder

NASA Astrophysics Data System (ADS)

Chen, Y.-R.; Chiu, K.-F.; Lin, H. C.; Chen, C.-L.; Hsieh, C. Y.; Tsai, C. B.; Chu, B. T. T.

2014-11-01

Sulfonated polyetheretherketone (SPEEK) has been synthesised by sulphonation process and used as the solid-state electrolyte, binder and surfactant for supercapacitors. Reduced graphene dispersed by SPEEK is used as a high-efficiency conducting additive in solid-state supercapacitors. It is found that SPEEK can improve the stability of the reduced graphene dispersion significantly, and therefore, the solid-state supercapacitors show a large decrease in IR drop and charge-transfer resistance (Rct), resulting in a higher rate capability. The solid-state supercapacitors with the activated carbon/reduced graphene/SPEEK/electrode can be operated from 1 to 8 A/g and exhibit capacity retention of 93%. The noteworthy is more than twice higher value for capacity retention by comparison with the solid-state supercapacitors using activated carbon/reduced graphene/PVDF electrode (capacity retention is 36%). The cell of reduced graphene with SPEEK can be cycled over 5000 times at 5 A/g with no capacitance fading.

Nanowire Membrane-based Nanothermite: towards Processable and Tunable Interfacial Diffusion for Solid State Reactions

PubMed Central

Yang, Yong; Wang, Peng-peng; Zhang, Zhi-cheng; Liu, Hui-ling; Zhang, Jingchao; Zhuang, Jing; Wang, Xun

2013-01-01

Interfacial diffusion is of great importance in determining the performance of solid-state reactions. For nanometer sized particles, some solid-state reactions can be triggered accidently by mechanical stress owing to their large surface-to-volume ratio compared with the bulk ones. Therefore, a great challenge is the control of interfacial diffusion for solid state reactions, especially for energetic materials. Here we demonstrate, through the example of nanowire-based thermite membrane, that the thermite solid-state reaction can be easily tuned via the introduction of low-surface-energy coating layer. Moreover, this silicon-coated thermite membrane exhibit controlled wetting behavior ranging from superhydrophilic to superhydrophobic and, simultaneously, to significantly reduce the friction sensitivity of thermite membrane. This effect enables to increase interfacial resistance by increasing the amount of coating material. Indeed, our results described here make it possible to tune the solid-state reactions through the manipulation of interfacial diffusion between the reactants. PMID:23603809

A physical model for evaluating uranium nitride specific heat

NASA Astrophysics Data System (ADS)

Baranov, V. G.; Devyatko, Yu. N.; Tenishev, A. V.; Khlunov, A. V.; Khomyakov, O. V.

2013-03-01

Nitride fuel is one of perspective materials for the nuclear industry. But unlike the oxide and carbide uranium and mixed uranium-plutonium fuel, the nitride fuel is less studied. The present article is devoted to the development of a model for calculating UN specific heat on the basis of phonon spectrum data within the solid state theory.

NASA's Design and Development of a Field Goniometer Instrument Using Solid Works

NASA Technical Reports Server (NTRS)

Turner, Mark; Sasaki, Glen; Jennings, Ernest (Technical Monitor)

2000-01-01

With NASA suffering severe funding cutbacks, engineers at NASA are required to produce state-of-the-art hardware with limited personnel and financial resources. In light of these constraints, the new NASA mandate is to build better, faster and cheaper. In April of 1998, Stennis Space Center's Commercial Remote Sensing Program contracted to the Systems Engineering Division at NASA Ames Research Center to develop a device known as a Field Goniometer. A Field Goniometer is a device that measures bi-directional reflectance of a target, such as vegetation, relative to the sun and an imaging system in an aircraft or spacecraft. The device is able to provide a spectral fingerprint of the surface it is measuring in wavelengths from 350nm-2500nm using a hyperspectral imager. To accomplish this project, several obstacles had to be overcome. First, the design had to be completed in less than four months. Second, due to the complexity of the design, the use of solid modeling was highly desirable but most of the group's solid modelers were assigned to other jobs. Third, the amount of funding available from the customer was one half to one third the funding typically expended for a job of this nature. Our choices for this project were to design with standard 2-D CAD systems currently used in-house or train additional engineers on our existing solids package or purchase a new solid model package. The use of a 2D CAD system was very undesirable due to the complexity of the design. Using our existing solids modeler would have required a learning curve for our engineers that would be incompatible with our schedule. Prior to this project, a member of our design group researched the solid modeling industry and decided to purchase SolidWorks. After examining the product for ease of use, modeling capability, training time required and cost, we decided our highest probability of success would be to design with Solidworks. During the design phase, our fabrication group was able to provide input at the very early stages, which added significant benefit to the final product. Fabrication cost and schedule savings have been realized by having complex part geometries translated directly from the SolidWorks design models to Surfcam and other computer-aided manufacturing (CAM) software. This direct model translation capability optimized the fabrication processes. The end result was that we were able to successfully complete the project on time and on budget. Other advantages of using SolidWorks, as cited by the design team, include a rapid negotiation of the initial learning curve, the ability to develop solid model hardware prototypes (used to communicate the design intent to both the customer and the fabricator), and the ability to work as a team collaborating on a large, complex model. These types of tools and efforts represent our response to NASA's challenge to produce higher quality products within shorter design and fabrication times.

Modeling the Growth of Filamentous Fungi at the Particle Scale in Solid-State Fermentation Systems.

PubMed

Sugai-Guérios, Maura Harumi; Balmant, Wellington; Furigo, Agenor; Krieger, Nadia; Mitchell, David Alexander

2015-01-01

Solid-state fermentation (SSF) with filamentous fungi is a promising technique for the production of a range of biotechnological products and has the potential to play an important role in future biorefineries. The performance of such processes is intimately linked with the mycelial mode of growth of these fungi: Not only is the production of extracellular enzymes related to morphological characteristics, but also the mycelium can affect bed properties and, consequently, the efficiency of heat and mass transfer within the bed. A mathematical model that describes the development of the fungal mycelium in SSF systems at the particle scale would be a useful tool for investigating these phenomena, but, as yet, a sufficiently complete model has not been proposed. This review presents the biological and mass transfer phenomena that should be included in such a model and then evaluates how these phenomena have been modeled previously in the SSF and related literature. We conclude that a discrete lattice-based model that uses differential equations to describe the mass balances of the components within the system would be most appropriate and that mathematical expressions for describing the individual phenomena are available in the literature. It remains for these phenomena to be integrated into a complete model describing the development of fungal mycelia in SSF systems.

Alternative solution model for the ternary carbonate system CaCO3 - MgCO3 - FeCO3 - I. A ternary Bragg-Williams ordering model

USGS Publications Warehouse

McSwiggen, P.L.

1993-01-01

The minerals of the ternary carbonate system CaCO3 - MgCO3 - FeCO3 represent a complex series of solid solutions and ordering states. An understanding of those complexities requires a solution model that can both duplicate the subsolidus phase relationships and generate correct values for the activities. Such a solution model must account for the changes in the total energy of the system resulting from a change in the ordering state of the individual constituents. Various ordering models have been applied to binary carbonate systems, but no attempts have previously been made to model the ordering in the ternary system. This study derives a new set of equations that allow for the equilibrium degree of order to be calculated for a system involving three cations mixing on two sites, as in the case of the ternary carbonates. The method is based on the Bragg-Williams approach. From the degree of order, the mole fractions of the three cations in each of the two sites can be determined. Once the site occupancies have been established, a Margules-type mixing model can be used to determine the free energy of mixing in the solid solution and therefore the activities of the various components. ?? 1993 Springer-Verlag.

Estimation of equilibrium surface precipitation constants for trivalent metal sorption onto hydrous ferric oxide and calcite

NASA Astrophysics Data System (ADS)

Ragavan, Anpalaki J.; Adams, Dean V.

2009-06-01

Equilibrium constants for modeling surface precipitation of trivalent metal cations ( M) onto hydrous ferric oxide and calcite were estimated from linear correlations of standard state Gibbs free energies of formation, ( ΔGf,MvX(ss)0) of the surface precipitates. The surface precipitation reactions were derived from Farley et. al. [K.J. Farley, D.A. Dzombak, F.M.M. Morel, J. Colloid Interface Sci. 106 (1985) 226] surface precipitation model, which are based on surface complexation model coupled with solid solution representation for surface precipitation on the solid surface. The ΔGf,MvX(ss)0 values were correlated through the following linear free energy relations ΔGf,M(OH)3(ss)0-791.70r=0.1587ΔGn,M0-1273.07 and ΔGf,M2(CO3)3(ss)0-197.241r=0.278ΔGn,M0-1431.27 where 'ss' stands for the end-member solid component of surface precipitate, ΔGf,MvX(ss)0 is in kJ/mol, r is the Shannon-Prewitt radius of M in a given coordination state (nm), and ΔGn,M0 is the non-solvation contribution to the Gibbs free energy of formation of the aqueous M ion. Results indicate that the above surface precipitation correlations are useful tools where experimental data are not available.

Archimedes' law explains penetration of solids into granular media.

PubMed

Kang, Wenting; Feng, Yajie; Liu, Caishan; Blumenfeld, Raphael

2018-03-16

Understanding the response of granular matter to intrusion of solid objects is key to modelling many aspects of behaviour of granular matter, including plastic flow. Here we report a general model for such a quasistatic process. Using a range of experiments, we first show that the relation between the penetration depth and the force resisting it, transiently nonlinear and then linear, is scalable to a universal form. We show that the gradient of the steady-state part, K ϕ , depends only on the medium's internal friction angle, ϕ, and that it is nonlinear in μ = tan ϕ, in contrast to an existing conjecture. We further show that the intrusion of any convex solid shape satisfies a modified Archimedes' law and use this to: relate the zero-depth intercept of the linear part to K ϕ and the intruder's cross-section; explain the curve's nonlinear part in terms of the stagnant zone's development.

High temperature solid state storage cell

DOEpatents

Rea, Jesse R.; Kallianidis, Milton; Kelsey, G. Stephen

1983-01-01

A completely solid state high temperature storage cell comprised of a solid rechargeable cathode such as TiS.sub.2, a solid electrolyte which remains solid at the high temperature operating conditions of the cell and which exhibits high ionic conductivity at such elevated temperatures such as an electrolyte comprised of lithium iodide, and a solid lithium or other alkali metal alloy anode (such as a lithium-silicon alloy) with 5-50% by weight of said anode being comprised of said solid electrolyte.

40 CFR 256.22 - Recommendations for State regulatory powers.

Code of Federal Regulations, 2010 CFR

2010-07-01

... WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste... prohibit new open dumps and close or upgrade all existing open dumps. (a) Solid waste disposal standards... solid waste disposal facility. These procedures should include identification of future land use or the...

40 CFR 256.22 - Recommendations for State regulatory powers.

Code of Federal Regulations, 2011 CFR

2011-07-01

... WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste... prohibit new open dumps and close or upgrade all existing open dumps. (a) Solid waste disposal standards... solid waste disposal facility. These procedures should include identification of future land use or the...

40 CFR 256.21 - Requirements for State regulatory powers.

Code of Federal Regulations, 2010 CFR

2010-07-01

... WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste... be adequate to enforce solid waste disposal standards which are equivalent to or more stringent than the criteria for classification of solid waste disposal facilities (40 CFR part 257). Such authority...

40 CFR 256.21 - Requirements for State regulatory powers.

Code of Federal Regulations, 2011 CFR

2011-07-01

... WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE MANAGEMENT PLANS Solid Waste... be adequate to enforce solid waste disposal standards which are equivalent to or more stringent than the criteria for classification of solid waste disposal facilities (40 CFR part 257). Such authority...

Drug-Drug Multicomponent Solid Forms: Cocrystal, Coamorphous and Eutectic of Three Poorly Soluble Antihypertensive Drugs Using Mechanochemical Approach.

PubMed

Haneef, Jamshed; Chadha, Renu

2017-08-01

The present study deals with the application of mechanochemical approach for the preparation of drug-drug multicomponent solid forms of three poorly soluble antihypertensive drugs (telmisartan, irbesartan and hydrochlorothiazide) using atenolol as a coformer. The resultant solid forms comprise of cocrystal (telmisartan-atenolol), coamorphous (irbesartan-atenolol) and eutectic (hydrochlorothiazide-atenolol). The study emphasizes that solid-state transformation of drug molecules into new forms is a result of the change in structural patterns, diminishing of dimers and creating new facile hydrogen bonding network based on structural resemblance. The propensity for heteromeric or homomeric interaction between two different drugs resulted into diverse solid forms (cocrystal/coamorphous/eutectics) and become one of the interesting aspects of this research work. Evaluation of these solid forms revealed an increase in solubility and dissolution leading to better antihypertensive activity in deoxycorticosterone acetate (DOCA) salt-induced animal model. Thus, development of these drug-drug multicomponent solid forms is a promising and viable approach to addressing the issue of poor solubility and could be of considerable interest in dual drug therapy for the treatment of hypertension.

Final Technical Report: Using Solid Particles as Heat Transfer Fluid for use in Concentrating Solar Power (CSP) Plants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lattanzi, Aaron; Hrenya, Christine

In today’s industrial economy, energy consumption has never been higher. Over the last 15 years the US alone has consumed an average of nearly 100 quadrillion BTUs per year [21]. A need for clean and renewable energy sources has become quite apparent. The SunShot Initiative is an ambitious effort taken on by the United States Department of Energy that targets the development of solar energy that is cost-competitive with other methods for generating electricity. Specifically, this work is concerned with the development of concentrating solar power plants (CSPs) with granular media as the heat transfer fluid (HTF) from the solarmore » receiver. Unfortunately, the prediction of heat transfer in multiphase flows is not well understood. For this reason, our aim is to fundamentally advance the understanding of multiphase heat transfer, particularly in gas-solid flows, while providing quantitative input for the design of a near black body receiver (NBB) that uses solid grains (like sand) as the HTF. Over the course of this three-year project, a wide variety of contributions have been made to advance the state-of-the art description for non-radiative heat transfer in dense, gas-solid systems. Comparisons between a state-of-the-art continuum heat transfer model and discrete element method (DEM) simulations have been drawn. The results of these comparisons brought to light the limitations of the continuum model due to inherent assumptions in its derivation. A new continuum model was then developed for heat transfer at a solid boundary by rigorously accounting for the most dominant non-radiative heat transfer mechanism (particle-fluid-wall conduction). The new model is shown to be in excellent agreement with DEM data and captures the dependence of heat transfer on particle size, a dependency that previous continuum models were not capable of. DEM and the new continuum model were then employed to model heat transfer in a variety of receiver geometries. The results provided crucial feedback on the efficiency and feasibility of various designs. Namely, a prototype design consisting of an array of heated hexagonal tubes was later supplanted by a vertical conduit with internal baffles. Due to low solids heat transfer on the bottom faces of the hexagonal tubes in the prototype, the predicted wall temperature gradients exceeded the design limitations. By contrast, the vertical conduit can be constructed to continually force particle-wall contacts, and thus, result in more desirable solids heat transfer and wall temperature gradients. Finally, a new heat flux boundary condition was developed for DEM simulations to assess the aforementioned wall temperature gradients. The new boundary condition advances current state-of-the-art techniques by allowing the heat fluxes to each phase to vary with space and time while the total flux remains constant. Simulations with the new boundary condition show that the total boundary heat flux is in good agreement with the imposed total boundary heat flux. While the methods we have utilized here are primarily numerical and fundamental by nature, they offer some key advantages of: (i) being robust and valid over a large range of conditions, (ii) able to quickly explore large parameter spaces, and (iii) aid in the construction of experiments. We have ultimately leveraged our computational capabilities to provide feedback on the design of a CSP which possesses great potential to become a cost effective source of clean and renewable electricity. Overall, ensuring that future energy demands are met in a responsible and efficient manner has far reaching impacts that span both ecologic and economic concerns. Regarding logistics, the project was successfully re-negotiated after the go/no-decisions of Years 1 and 2. All milestones were successfully completed.« less

Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr(2).

PubMed

Widdifield, Cory M; Bryce, David L

2009-09-07

Solid-state NMR spectroscopy and GIPAW DFT calculations reveal the pronounced sensitivity of (79/81)Br and (25)Mg quadrupolar coupling constants to subtle aspects of solid state structure which were not previously detected by pXRD methods.

Method and system for making integrated solid-state fire-sets and detonators

DOEpatents

O'Brien, Dennis W.; Druce, Robert L.; Johnson, Gary W.; Vogtlin, George E.; Barbee, Jr., Troy W.; Lee, Ronald S.

1998-01-01

A slapper detonator comprises a solid-state high-voltage capacitor, a low-jitter dielectric breakdown switch and trigger circuitry, a detonator transmission line, an exploding foil bridge, and a flier material. All these components are fabricated in a single solid-state device using thin film deposition techniques.

Solid state oxygen anion and electron mediating membrane and catalytic membrane reactors containing them

DOEpatents

Schwartz, Michael; White, James H.; Sammells, Anthony F.

2005-09-27

This invention relates to gas-impermeable, solid state materials fabricated into membranes for use in catalytic membrane reactors. This invention particularly relates to solid state oxygen anion- and electron-mediating membranes for use in catalytic membrane reactors for promoting partial or full oxidation of different chemical species, for decomposition of oxygen-containing species, and for separation of oxygen from other gases. Solid state materials for use in the membranes of this invention include mixed metal oxide compounds having the brownmillerite crystal structure.

Solid state oxygen anion and electron mediating membrane and catalytic membrane reactors containing them

DOEpatents

Schwartz, Michael; White, James H.; Sammels, Anthony F.

2000-01-01

This invention relates to gas-impermeable, solid state materials fabricated into membranes for use in catalytic membrane reactors. This invention particularly relates to solid state oxygen anion- and electron-mediating membranes for use in catalytic membrane reactors for promoting partial or full oxidation of different chemical species, for decomposition of oxygen-containing species, and for separation of oxygen from other gases. Solid state materials for use in the membranes of this invention include mixed metal oxide compounds having the brownmillerite crystal structure.

What's in a Name Change?

NASA Astrophysics Data System (ADS)

Martin, Joseph D.

2015-03-01

When solid state physics emerged in the 1940s, its name was controversial. By the 1970s, some physicists came to prefer "condensed matter" as a way to identify the discipline of physics examining complex matter. Physicists and historians often gloss this transition as a simple rebranding of a problematically named field, but attention to the motives behind these names reveals telling nuances. "Solid state physics" and "condensed matter physics"—along with "materials science," which also emerged during the Cold War—were named in accordance with ideological commitments about the identity of physics. Historians, therefore, can profitably understand solid state and condensed matter physics as distinct disciplines. Condensed matter, rather than being continuous with solid state physics, should be considered alongside materials science as an outlet for specific frustrations with the way solid state was organized.

Solid-State Powered X-band Accelerator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Othman, Mohamed A.K.; Nann, Emilio A.; Dolgashev, Valery A.

2017-03-06

In this report we disseminate the hot test results of an X-band 100-W solid state amplifier chain for linear accelerator (linac) applications. Solid state power amplifiers have become increasingly attractive solutions for achieving high power in radar and maritime applications. Here the performance of solid state amplifiers when driving an RF cavity is investigated. Commercially available, matched and fully-packaged GaN on SiC HEMTs are utilized, comprising a wideband driver stage and two power stages. The amplifier chain has a high poweradded- efficiency and is able to supply up to ~1.2 MV/m field gradient at 9.2 GHz in a simple testmore » cavity, with a peak power exceeding 100 W. These findings set forth the enabling technology for solid-state powered linacs.« less

DFT study of electron absorption and emission spectra of pyramidal LnPc(OAc) complexes of some lanthanide ions in the solid state

NASA Astrophysics Data System (ADS)

Hanuza, J.; Godlewska, P.; Lisiecki, R.; Ryba-Romanowski, W.; Kadłubański, P.; Lorenc, J.; Łukowiak, A.; Macalik, L.; Gerasymchuk, Yu.; Legendziewicz, J.

2018-05-01

The electron absorption and emission spectra were measured for the pyramidal LnPc(OAc) complexes in the solid state and co-doped in silica glass, where Ln = Er, Eu and Ho. The theoretical electron spectra were determined from the quantum chemical DFT calculation using four approximations CAM-B3LYP/LANL2DZ, CAM-B3LYP/CC-PVDZ, B3LYP/LANL2DZ and B3LYP/CC-PVDZ. It was shown that the best agreement between the calculated and experimental structural parameters and spectroscopic data was reached for the CAM-B3LYP/LANL2DZ model. The emission spectra were measured using the excitations both in the ligand and lanthanide absorption ranges. The possibility of energy transfer between the phthalocyanine ligand and excited states of lanthanide ions was discussed. It was shown that the back energy transfer from metal states to phthalocyanine state is responsible for the observed emission of the studied complexes both in the polycrystalline state and silica glass.

DFT study of electron absorption and emission spectra of pyramidal LnPc(OAc) complexes of some lanthanide ions in the solid state.

PubMed

Hanuza, J; Godlewska, P; Lisiecki, R; Ryba-Romanowski, W; Kadłubański, P; Lorenc, J; Łukowiak, A; Macalik, L; Gerasymchuk, Yu; Legendziewicz, J

2018-05-05

The electron absorption and emission spectra were measured for the pyramidal LnPc(OAc) complexes in the solid state and co-doped in silica glass, where Ln=Er, Eu and Ho. The theoretical electron spectra were determined from the quantum chemical DFT calculation using four approximations CAM-B3LYP/LANL2DZ, CAM-B3LYP/CC-PVDZ, B3LYP/LANL2DZ and B3LYP/CC-PVDZ. It was shown that the best agreement between the calculated and experimental structural parameters and spectroscopic data was reached for the CAM-B3LYP/LANL2DZ model. The emission spectra were measured using the excitations both in the ligand and lanthanide absorption ranges. The possibility of energy transfer between the phthalocyanine ligand and excited states of lanthanide ions was discussed. It was shown that the back energy transfer from metal states to phthalocyanine state is responsible for the observed emission of the studied complexes both in the polycrystalline state and silica glass. Copyright © 2018. Published by Elsevier B.V.

Novel Nanostructured Solid Materials for Modulating Oral Drug Delivery from Solid-State Lipid-Based Drug Delivery Systems.

PubMed

Dening, Tahnee J; Rao, Shasha; Thomas, Nicky; Prestidge, Clive A

2016-01-01

Lipid-based drug delivery systems (LBDDS) have gained significant attention in recent times, owing to their ability to overcome the challenges limiting the oral delivery of poorly water-soluble drugs. Despite the successful commercialization of several LBDDS products over the years, a large discrepancy exists between the number of poorly water-soluble drugs displaying suboptimal in vivo performances and the application of LBDDS to mitigate their various delivery challenges. Conventional LBDDS, including lipid solutions and suspensions, emulsions, and self-emulsifying formulations, suffer from various drawbacks limiting their widespread use and commercialization. Accordingly, solid-state LBDDS, fabricated by adsorbing LBDDS onto a chemically inert solid carrier material, have attracted substantial interest as a viable means of stabilizing LBDDS whilst eliminating some of the various limitations. This review describes the impact of solid carrier choice on LBDDS performance and highlights the importance of appropriate solid carrier material selection when designing hybrid solid-state LBDDS. Specifically, emphasis is placed on discussing the ability of the specific solid carrier to modulate drug release, control lipase action and lipid digestion, and enhance biopharmaceutical performance above the original liquid-state LBDDS. To encourage the interested reader to consider their solid carrier choice on a higher level, various novel materials with the potential for future use as solid carriers for LBDDS are described. This review is highly significant in guiding future research directions in the solid-state LBDDS field and fostering the translation of these delivery systems to the pharmaceutical marketplace.

Effect of Chamber Pressurization Rate on Combustion and Propagation of Solid Propellant Cracks

NASA Astrophysics Data System (ADS)

Yuan, Wei-Lan; Wei, Shen; Yuan, Shu-Shen

2002-01-01

area of the propellant grain satisfies the designed value. But cracks in propellant grain can be generated during manufacture, storage, handing and so on. The cracks can provide additional surface area for combustion. The additional combustion may significantly deviate the performance of the rocket motor from the designed conditions, even lead to explosive catastrophe. Therefore a thorough study on the combustion, propagation and fracture of solid propellant cracks must be conducted. This paper takes an isolated propellant crack as the object and studies the effect of chamber pressurization rate on the combustion, propagation and fracture of the crack by experiment and theoretical calculation. deformable, the burning inside a solid propellant crack is a coupling of solid mechanics and combustion dynamics. In this paper, a theoretical model describing the combustion, propagation and fracture of the crack was formulated and solved numerically. The interaction of structural deformation and combustion process was included in the theoretical model. The conservation equations for compressible fluid flow, the equation of state for perfect gas, the heat conducting equation for the solid-phase, constitutive equation for propellant, J-integral fracture criterion and so on are used in the model. The convective burning inside the crack and the propagation and fracture of the crack were numerically studied by solving the set of nonlinear, inhomogeneous gas-phase governing equations and solid-phase equations. On the other hand, the combustion experiments for propellant specimens with a precut crack were conducted by RTR system. Predicted results are in good agreement with experimental data, which validates the reasonableness of the theoretical model. Both theoretical and experimental results indicate that the chamber pressurization rate has strong effects on the convective burning in the crack, crack fracture initiation and fracture pattern.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Attarian Shandiz, M., E-mail: mohammad.attarianshandiz@mail.mcgill.ca; Gauvin, R.

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 wasmore » 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.« less

Tunability of the circadian action of tetrachromatic solid-state light sources

NASA Astrophysics Data System (ADS)

Žukauskas, A.; Vaicekauskas, R.

2015-01-01

An approach to the optimization of the spectral power distribution of solid-state light sources with the tunable non-image forming photobiological effect on the human circadian rhythm is proposed. For tetrachromatic clusters of model narrow-band (direct-emission) light-emitting diodes (LEDs), the limiting tunability of the circadian action factor (CAF), which is the ratio of the circadian efficacy to luminous efficacy of radiation, was established as a function of constraining color fidelity and luminous efficacy of radiation. For constant correlated color temperatures (CCTs), the CAF of the LED clusters can be tuned above and below that of the corresponding blackbody radiators, whereas for variable CCT, the clusters can have circadian tunability covering that of a temperature-tunable blackbody radiator.

Protein structure and interactions in the solid state studied by small-angle neutron scattering.

PubMed

Curtis, Joseph E; McAuley, Arnold; Nanda, Hirsh; Krueger, Susan

2012-01-01

Small-angle neutron scattering (SANS) is uniquely qualified to study the structure of proteins in liquid and solid phases that are relevant to food science and biotechnological applications. We have used SANS to study a model protein, lysozyme, in both the liquid and water ice phases to determine its gross-structure, interparticle interactions and other properties. These properties have been examined under a variety of solution conditions before, during, and after freezing. Results for lysozyme at concentrations of 50 mg mL(-1) and 100 mg mL(-1), with NaCl concentrations of 0.4 M and 0 M, respectively, both in the liquid and frozen states, are presented and implications for food science are discussed.

Phase Transitions of MgO Along the Hugoniot (Invited)

NASA Astrophysics Data System (ADS)

Root, S.; Shulenburger, L.; Lemke, R. W.; Cochrane, K. R.; Mattsson, T. R.

2013-12-01

The formation of terrestrial planets and planetary structure has become of great interest because of recent exoplanet discoveries of super earths. MgO is a major constituent of Earth's mantle, the rocky cores of gas giants such as Jupiter, and likely constitutes the interiors of many exoplanets. The high pressure - high temperature behavior of MgO directly affects equation of state models for planetary structure and formation. In this work, we examine single crystal MgO under shock compression utilizing experimental and density functional theory (DFT) methods to determine phase transformations along the Hugoniot. We perform plate impact experiments using Sandia's Z - facility on MgO up to 11.6 Mbar. The plate impact experiments generate highly accurate Hugoniot state data. The experimental results show the B1 - B2 solid - solid phase transition occurs near 4 Mbar on the Hugoniot. The solid - liquid transition is determined to be near 7 Mbar with a large region of B2-liquid coexistence. Using DFT methods, we also determine melt along the B1 and B2 solid phase boundaries as well as along the Hugoniot. The combined experimental and DFT results have determined the phase boundaries along the Hugoniot, which can be implemented into new planetary and EOS models. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Securities Administration under Contract No. DE-AC04-94AL85000.

Solid-state and solution /sup 13/C NMR in the conformational analysis of methadone-hydrochloride and related narcotic analgesics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sumner, S.C.J.

1986-01-01

Solid state and solution /sup 13/C NMR have been used to study the conformations of the racemic mixtures and single enantiomers of methadone hydrochloride, alpha and beta methadol hydrochloride, and alpha and beta acetylmethadol hydrochloride. The NMR spectra acquired for the compounds as solids, and in polar and nonpolar solvents are compared, in order to determine the conformation of the molecules in solution. To determine the reliability of assigning solution conformations by comparing solution and solid state chemical shift data, three bond coupling constants measured in solution are compared with those calculated from X-ray data. The conformations of the racemicmore » mixture and plus enantiomer of methadone hydrochloride have been shown to be very similar in the solid state, where minor differences in conformation can be seen by comparing NMR spectra obtained for the solids. Also shown is that the molecules of methadone hydrochloride have conformations in polar and in nonpolar solvents which are very similar to the conformation of the molecules in the solid state.« less

Impact of excipient interactions on solid dosage form stability.

PubMed

Narang, Ajit S; Desai, Divyakant; Badawy, Sherif

2012-10-01

Drug-excipient interactions in solid dosage forms can affect drug product stability in physical aspects such as organoleptic changes and dissolution slowdown, or chemically by causing drug degradation. Recent research has allowed the distinction in chemical instability resulting from direct drug-excipient interactions and from drug interactions with excipient impurities. A review of chemical instability in solid dosage forms highlights common mechanistic themes applicable to multiple degradation pathways. These common themes include the role of water and microenvironmental pH. In addition, special aspects of solid-state reactions with excipients and/or excipient impurities add to the complexity in understanding and modeling reaction pathways. This paper discusses mechanistic basis of known drug-excipient interactions with case studies and provides an overview of common underlying themes. Recent developments in the understanding of degradation pathways further impact methodologies used in the pharmaceutical industry for prospective stability assessment. This paper discusses these emerging aspects in terms of limitations of drug-excipient compatibility studies, emerging paradigms in accelerated stability testing, and application of mathematical modeling for prediction of drug product stability.

Impedance based time-domain modeling of lithium-ion batteries: Part I

NASA Astrophysics Data System (ADS)

Gantenbein, Sophia; Weiss, Michael; Ivers-Tiffée, Ellen

2018-03-01

This paper presents a novel lithium-ion cell model, which simulates the current voltage characteristic as a function of state of charge (0%-100%) and temperature (0-30 °C). It predicts the cell voltage at each operating point by calculating the total overvoltage from the individual contributions of (i) the ohmic loss η0, (ii) the charge transfer loss of the cathode ηCT,C, (iii) the charge transfer loss and the solid electrolyte interface loss of the anode ηSEI/CT,A, and (iv) the solid state and electrolyte diffusion loss ηDiff,A/C/E. This approach is based on a physically meaningful equivalent circuit model, which is parametrized by electrochemical impedance spectroscopy and time domain measurements, covering a wide frequency range from MHz to μHz. The model is exemplarily parametrized to a commercial, high-power 350 mAh graphite/LiNiCoAlO2-LiCoO2 pouch cell and validated by continuous discharge and charge curves at varying temperature. For the first time, the physical background of the model allows the operator to draw conclusions about the performance-limiting factor at various operating conditions. Not only can the model help to choose application-optimized cell characteristics, but it can also support the battery management system when taking corrective actions during operation.

Characterization of hot bonding of bi-metal C45/25CrMo4 by plane strain compression test

NASA Astrophysics Data System (ADS)

Enaim, Mohammed; Langlois, Laurent; Zimmer-Chevret, Sandra; Bigot, Régis; Krumpipe, Pierre

2018-05-01

The need to produce multifunctional parts in order to conform to complex specifications becomes crucial in today's industrial context. This is why new processes are under study to develop multi-material parts which can satisfy this kind of requirements. This paper investigates the possibility of producing hot bonding of bi-metal C45/25CrMo4 parts by forging. This manufacturing process is a solid state joining process that involves, simultaneously, the welding and shaping of multi-material part. In this study, the C45/25CrMo4 bimetal was investigated. The forging is conducted at 1100°C and the influence of reduction rate on microstructure and bonding was investigated. The bonding model is inspired from Bay's model. Following this model, two parameters govern the solid-state bonding at the interface between materials: normal contact pressure and surface expansion. The objective is to check the bonding quality under different pressure and surface expansion. To achieve this goal, the plane strain compression test is chosen as the characterization test. Finally, simulations and experiments of this test are compared.

Relating dynamics of model unentangled, crystallizable polymeric liquids to their local structure

NASA Astrophysics Data System (ADS)

Nguyen, Hong T.; Hoy, Robert S.

We study the liquid-state dynamics of a recently developed, crystallizable bead-spring polymer model. The model possesses a single ground state (NCP, wherein monomers close-pack and chains are nematically aligned) for all finite bending stiffnesses kb, but the solid morphologies formed under cooling vary strongly with kb, varying from NCP to amorphous. We find that systems with kb producing amorphous order are good glass-formers exhibiting the classic Vogel-Fulcher slowdown with decreasing temperature T. In contrast, systems with kb producing crystalline solids exhibit a simpler dynamics when kb is small. Larger kb produce more complex dynamics, but these are associated with the existence of an intermediate nematic liquid rather than glassy slowdown. We relate these differences to local, cluster-level structure measured via TCC analyses. Formation propensities and lifetimes of various clusters (associated with amorphous or crystalline order) vary strongly with kb and T. We relate these differences to those measured by the self-intermediate scattering function and other macroscopic measures of dynamics. Our results should aid in understanding the competition between crystallization and glass-formation in synthetic polymers.

Mathematical Analysis of the Solidification Behavior of Plain Steel Based on Solute- and Heat-Transfer Equations in the Liquid-Solid Zone

NASA Astrophysics Data System (ADS)

Fujimura, Toshio; Takeshita, Kunimasa; Suzuki, Ryosuke O.

2018-04-01

An analytical approximate solution to non-linear solute- and heat-transfer equations in the unsteady-state mushy zone of Fe-C plain steel has been obtained, assuming a linear relationship between the solid fraction and the temperature of the mushy zone. The heat transfer equations for both the solid and liquid zone along with the boundary conditions have been linked with the equations to solve the whole equations. The model predictions ( e.g., the solidification constants and the effective partition ratio) agree with the generally accepted values and with a separately performed numerical analysis. The solidus temperature predicted by the model is in the intermediate range of the reported formulas. The model and Neuman's solution are consistent in the low carbon range. A conventional numerical heat analysis ( i.e., an equivalent specific heat method using the solidus temperature predicted by the model) is consistent with the model predictions for Fe-C plain steels. The model presented herein simplifies the computations to solve the solute- and heat-transfer simultaneous equations while searching for a solidus temperature as a part of the solution. Thus, this model can reduce the complexity of analyses considering the heat- and solute-transfer phenomena in the mushy zone.

Biogas production from rice straw by solid-state anaerobic digestion

NASA Astrophysics Data System (ADS)

Shitophyta, Lukhi Mulia; Budiyono, Fuadi, Ahmad M.

2015-12-01

Biogas production from lignocellulosic biomass can be used as an alternative fuel to replace fossil fuels. Lignocellulose can be obtained from agricultural crop residues, such as rice straw. The aims of this study were to determine the effects of F/I ratio, total solid content, and physical pretreatment on biogas production by solid-state anaerobic digestion. The kinetics of biogas production were also examined in this study. The results showed that the biogas yield decreased by the increasing of F/I ratio. Meanwhile, the increase TS content of 22% to 24% also decreased the biogas yield. Physical pretreatment had no a significant effect on biogas yield (p > 0.05). The highest biogas yield of 248.4 L/kg VS was obtained at an F/I ratio of 2, TS content of 22%, and particle size of 2 mm. The kinetics of biogas production from rice straw followed the first-order kinetic model with the highest rate constant (k) of 0.0861 day-1.

Phase-field model of vapor-liquid-solid nanowire growth

NASA Astrophysics Data System (ADS)

Wang, Nan; Upmanyu, Moneesh; Karma, Alain

2018-03-01

We present a multiphase-field model to describe quantitatively nanowire growth by the vapor-liquid-solid (VLS) process. The free-energy functional of this model depends on three nonconserved order parameters that distinguish the vapor, liquid, and solid phases and describe the energetic properties of various interfaces, including arbitrary forms of anisotropic γ plots for the solid-vapor and solid-liquid interfaces. The evolution equations for those order parameters describe basic kinetic processes including the rapid (quasi-instantaneous) equilibration of the liquid catalyst to a droplet shape with constant mean curvature, the slow incorporation of growth atoms at the droplet surface, and crystallization within the droplet. The standard constraint that the sum of the phase fields equals unity and the conservation of the number of catalyst atoms, which relates the catalyst volume to the concentration of growth atoms inside the droplet, are handled via separate Lagrange multipliers. An analysis of the model is presented that rigorously maps the phase-field equations to a desired set of sharp-interface equations for the evolution of the phase boundaries under the constraint of force balance at three-phase junctions (triple points) given by the Young-Herring relation that includes torque term related to the anisotropy of the solid-liquid and solid-vapor interface excess free energies. Numerical examples of growth in two dimensions are presented for the simplest case of vanishing crystalline anisotropy and the more realistic case of a solid-liquid γ plot with cusped minima corresponding to two sets of (10 ) and (11 ) facets. The simulations reproduce many of the salient features of nanowire growth observed experimentally, including growth normal to the substrate with tapering of the side walls, transitions between different growth orientations, and crawling growth along the substrate. They also reproduce different observed relationships between the nanowire growth velocity and radius depending on the growth condition. For the basic normal growth mode, the steady-state solid-liquid interface tip shape consists of a main facet intersected by two truncated side facets ending at triple points. The ratio of truncated and main facet lengths are in quantitative agreement with the prediction of sharp-interface theory that is developed here for faceted nanowire growth in two dimensions.

Solid State Division annual progress report for period ending December 31, 1975

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilkinson, M.K.; Young, F.W. Jr.

1976-05-01

Research activities are reported in programs on theoretical solid state physics, physical properties of solids, radiation effects in metals, neutron scattering, research materials, and isotope research materials. (JRD)

The QuakeSim Project: Numerical Simulations for Active Tectonic Processes

NASA Technical Reports Server (NTRS)

Donnellan, Andrea; Parker, Jay; Lyzenga, Greg; Granat, Robert; Fox, Geoffrey; Pierce, Marlon; Rundle, John; McLeod, Dennis; Grant, Lisa; Tullis, Terry

2004-01-01

In order to develop a solid earth science framework for understanding and studying of active tectonic and earthquake processes, this task develops simulation and analysis tools to study the physics of earthquakes using state-of-the art modeling, data manipulation, and pattern recognition technologies. We develop clearly defined accessible data formats and code protocols as inputs to the simulations. these are adapted to high-performance computers because the solid earth system is extremely complex and nonlinear resulting in computationally intensive problems with millions of unknowns. With these tools it will be possible to construct the more complex models and simulations necessary to develop hazard assessment systems critical for reducing future losses from major earthquakes.

Timescale of Destabilization of a Magma Ocean Cumulate

NASA Astrophysics Data System (ADS)

Morison, A.; Labrosse, S.; Deguen, R.; Alboussiere, T.

2017-12-01

A common scenario considered during the formation of terrestrial planets is the crystallization of a global magma ocean from the bottom-up. The crystallization of the surface magma ocean is expected to be rapid, on a timescale of the order of 1 Myr. This has lead several authors to assume convection in the solid part of the crystallizing mantle only sets out after the complete solidification of the surface magma ocean. Assuming fractionnal crystallization of this ocean, the magma (and resulting solid) is more and more enriched in FeO as the crystallization progresses. This leads to an unstable stratification and an overturn. After overturn, the resulting solid mantle would be strongly compositionally stratified. The present study tests the assumption that solid-state mantle overturn only occurs after complete crystallization of the surface magma ocean. We model convection in the solid part of the mantle only and parametrize the presence of a magma ocean with boundary conditions. Our model includes through these boundary conditions the possibility for matter to cross the boundary between the solid shell and the magma ocean by melting and freezing. We perfomed a linear stability analysis with respect to the temperature and compositional profiles obtained in a growing magma ocean cumulate to assess the destabilization timescale of such profiles as a function of the crystallized thickness. By comparing this timescale with a model of surface magma ocean crystallization, we deduce the time and crystallized thickness at which the convection timescale is comparable to the age of the solid crystallizing mantle. This time is found to be small ( 1 kyr) compared to the time needed to crystallize the entire surface magma ocean ( 1 Myr).

Spin-flip transitions and departure from the Rashba model in the Au(111) surface

NASA Astrophysics Data System (ADS)

Ibañez-Azpiroz, Julen; Bergara, Aitor; Sherman, E. Ya.; Eiguren, Asier

2013-09-01

We present a detailed analysis of the spin-flip excitations induced by a periodic time-dependent electric field in the Rashba prototype Au(111) noble metal surface. Our calculations incorporate the full spinor structure of the spin-split surface states and employ a Wannier-based scheme for the spin-flip matrix elements. We find that the spin-flip excitations associated with the surface states exhibit an strong dependence on the electron momentum magnitude, a feature that is absent in the standard Rashba model [E. I. Rashba, Sov. Phys. Solid State 2, 1109 (1960)]. Furthermore, we demonstrate that the maximum of the calculated spin-flip absorption rate is about twice the model prediction. These results show that, although the Rashba model accurately describes the spectrum and spin polarization, it does not fully account for the dynamical properties of the surface states.

New equation of state models for hydrodynamic applications

NASA Astrophysics Data System (ADS)

Young, David A.; Barbee, Troy W.; Rogers, Forrest J.

1998-07-01

Two new theoretical methods for computing the equation of state of hot, dense matter are discussed. The ab initio phonon theory gives a first-principles calculation of lattice frequencies, which can be used to compare theory and experiment for isothermal and shock compression of solids. The ACTEX dense plasma theory has been improved to allow it to be compared directly with ultrahigh pressure shock data on low-Z materials. The comparisons with experiment are good, suggesting that these models will be useful in generating global EOS tables for hydrodynamic simulations.

A lattice Boltzmann investigation of steady-state fluid distribution, capillary pressure and relative permeability of a porous medium: Effects of fluid and geometrical properties

NASA Astrophysics Data System (ADS)

Li, Zi; Galindo-Torres, Sergio; Yan, Guanxi; Scheuermann, Alexander; Li, Ling

2018-06-01

Simulations of simultaneous steady-state two-phase flow in the capillary force-dominated regime were conducted using the state-of-the-art Shan-Chen multi-component lattice Boltzmann model (SCMC-LBM) based on two-dimensional porous media. We focused on analyzing the fluid distribution (i.e., WP fluid-solid, NP fluid-solid and fluid-fluid interfacial areas) as well as the capillary pressure versus saturation curve which was affected by fluid and geometrical properties (i.e., wettability, adhesive strength, pore size distribution and specific surface area). How these properties influenced the relative permeability versus saturation relation through apparent effective permeability and threshold pressure gradient was also explored. The SCMC-LBM simulations showed that, a thin WP fluid film formed around the solid surface due to the adhesive fluid-solid interaction, resulting in discrete WP fluid distributions and reduction of the WP fluid mobility. Also, the adhesive interaction provided another source of capillary pressure in addition to capillary force, which, however, did not affect the mobility of the NP fluid. The film fluid effect could be enhanced by large adhesive strength and fine pores in heterogeneous porous media. In the steady-state infiltration, not only the NP fluid but also the WP fluid were subjected to the capillary resistance. The capillary pressure effect could be alleviated by decreased wettability, large average pore radius and improved fluid connectivity in heterogeneous porous media. The present work based on the SCMC-LBM investigations elucidated the role of film fluid as well as capillary pressure in the two-phase flow system. The findings have implications for ways to improve the macroscopic flow equation based on balance of force for the steady-state infiltration.

Advanced Diagnostic System on Earth Observing One

NASA Technical Reports Server (NTRS)

Hayden, Sandra C.; Sweet, Adam J.; Christa, Scott E.; Tran, Daniel; Shulman, Seth

2004-01-01

In this infusion experiment, the Livingstone 2 (L2) model-based diagnosis engine, developed by the Computational Sciences division at NASA Ames Research Center, has been uploaded to the Earth Observing One (EO-1) satellite. L2 is integrated with the Autonomous Sciencecraft Experiment (ASE) which provides an on-board planning capability and a software bridge to the spacecraft's 1773 data bus. Using a model of the spacecraft subsystems, L2 predicts nominal state transitions initiated by control commands, monitors the spacecraft sensors, and, in the case of failure, isolates the fault based on the discrepant observations. Fault detection and isolation is done by determining a set of component modes, including most likely failures, which satisfy the current observations. All mode transitions and diagnoses are telemetered to the ground for analysis. The initial L2 model is scoped to EO-1's imaging instruments and solid state recorder. Diagnostic scenarios for EO-1's nominal imaging timeline are demonstrated by injecting simulated faults on-board the spacecraft. The solid state recorder stores the science images and also hosts: the experiment software. The main objective of the experiment is to mature the L2 technology to Technology Readiness Level (TRL) 7. Experiment results are presented, as well as a discussion of the challenging technical issues encountered. Future extensions may explore coordination with the planner, and model-based ground operations.

Tribological properties of surfaces

NASA Technical Reports Server (NTRS)

Buckley, D. H.

1978-01-01

The real area of contact between two solid surfaces is only a small portion of the apparent area. Deformation of these areas can result in solid state contact through surface films. For clean solid to solid contact strong adhesive bonding occurs across the interface. Under these conditions many properties of the solid such as the metallurgical and chemical nature of metals can influence adhesion, friction, and wear behavior. The presence of gases, liquids, and solid films on the surface of solids alter markedly tribological characteristics. These surface films can also considerably change the mechanical effects of solid state contact on bulk material behavior.

The contribution of solid-state NMR spectroscopy to understanding biomineralization: Atomic and molecular structure of bone

NASA Astrophysics Data System (ADS)

Duer, Melinda J.

2015-04-01

Solid-state NMR spectroscopy has had a major impact on our understanding of the structure of mineralized tissues, in particular bone. Bone exemplifies the organic-inorganic composite structure inherent in mineralized tissues. The organic component of the extracellular matrix in bone is primarily composed of ordered fibrils of collagen triple-helical molecules, in which the inorganic component, calcium phosphate particles, composed of stacks of mineral platelets, are arranged around the fibrils. This perspective argues that key factors in our current structural model of bone mineral have come about through NMR spectroscopy and have yielded the primary information on how the mineral particles interface and bind with the underlying organic matrix. The structure of collagen within the organic matrix of bone or any other structural tissue has yet to be determined, but here too, this perspective shows there has been real progress made through application of solid-state NMR spectroscopy in conjunction with other techniques. In particular, NMR spectroscopy has highlighted the fact that even within these structural proteins, there is considerable dynamics, which suggests that one should be cautious when using inherently static structural models, such as those arising from X-ray diffraction analyses, to gain insight into molecular roles. It is clear that the NMR approach is still in its infancy in this area, and that we can expect many more developments in the future, particularly in understanding the molecular mechanisms of bone diseases and ageing.

Characterization of Pharmaceutical Cocrystals and Salts by Dynamic Nuclear Polarization-Enhanced Solid-State NMR Spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Li; Hanrahan, Michael P.; Chakravarty, Paroma

Multicomponent solids such as cocrystals have emerged as a way to control and engineer the stability, solubility and manufacturability of solid active pharmaceutical ingredients (APIs). Cocrystals are typically formed by solution- or solid-phase reactions of APIs with suitable cocrystal coformers, which are often weak acids. One key structural question about a given multicomponent solid is whether it should be classified as a salt, where the basic API is protonated by the acid, or as a cocrystal, where the API and coformer remain neutral and engage in hydrogen bonding interactions. It has previously been demonstrated that solid-state NMR spectroscopy is amore » powerful probe of structure in cocrystals and salts of APIs, however, the poor sensitivity of solid-state NMR spectroscopy usually restricts the types of experiments that can be performed. Here relayed dynamic nuclear polarization (DNP) was applied to reduce solid-state NMR experiments by one to two orders of magnitude for salts and cocrystals of a complex API. The large sensitivity gains from DNP facilitates rapid acquisition of natural isotopic abundance 13C and 15N solid-state NMR spectra. Critically, DNP enables double resonance 1H-15N solid-state NMR experiments such as 2D 1H-15N HETCOR, 1H-15N CP-build up, 15N{1H} J-resolved/attached proton tests, 1H-15N DIPSHIFT and 1H-15N PRESTO. The latter two experiments allow 1H-15N dipolar coupling constants and H-N bond lengths to be accurately measured, providing an unambiguous assignment of nitrogen protonation state and definitive classification of the multi-component solids as cocrystals or salts. In conclusion, these types of measurements should also be extremely useful in the context of polymorph discrimination, NMR crystallography structure determination and for probing hydrogen bonding in a variety of organic materials.« less

Characterization of Pharmaceutical Cocrystals and Salts by Dynamic Nuclear Polarization-Enhanced Solid-State NMR Spectroscopy

DOE PAGES

Zhao, Li; Hanrahan, Michael P.; Chakravarty, Paroma; ...

2018-02-15

Multicomponent solids such as cocrystals have emerged as a way to control and engineer the stability, solubility and manufacturability of solid active pharmaceutical ingredients (APIs). Cocrystals are typically formed by solution- or solid-phase reactions of APIs with suitable cocrystal coformers, which are often weak acids. One key structural question about a given multicomponent solid is whether it should be classified as a salt, where the basic API is protonated by the acid, or as a cocrystal, where the API and coformer remain neutral and engage in hydrogen bonding interactions. It has previously been demonstrated that solid-state NMR spectroscopy is amore » powerful probe of structure in cocrystals and salts of APIs, however, the poor sensitivity of solid-state NMR spectroscopy usually restricts the types of experiments that can be performed. Here relayed dynamic nuclear polarization (DNP) was applied to reduce solid-state NMR experiments by one to two orders of magnitude for salts and cocrystals of a complex API. The large sensitivity gains from DNP facilitates rapid acquisition of natural isotopic abundance 13C and 15N solid-state NMR spectra. Critically, DNP enables double resonance 1H-15N solid-state NMR experiments such as 2D 1H-15N HETCOR, 1H-15N CP-build up, 15N{1H} J-resolved/attached proton tests, 1H-15N DIPSHIFT and 1H-15N PRESTO. The latter two experiments allow 1H-15N dipolar coupling constants and H-N bond lengths to be accurately measured, providing an unambiguous assignment of nitrogen protonation state and definitive classification of the multi-component solids as cocrystals or salts. In conclusion, these types of measurements should also be extremely useful in the context of polymorph discrimination, NMR crystallography structure determination and for probing hydrogen bonding in a variety of organic materials.« less

Feasibility study of solid oxide fuel cell engines integrated with sprinter gas turbines: Modeling, design and control

NASA Astrophysics Data System (ADS)

Jia, Zhenzhong; Sun, Jing; Dobbs, Herb; King, Joel

2015-02-01

Conventional recuperating solid oxide fuel cell (SOFC)/gas turbine (GT) system suffers from its poor dynamic capability and load following performance. To meet the fast, safe and efficient load following requirements for mobile applications, a sprinter SOFC/GT system concept is proposed in this paper. In the proposed system, an SOFC stack operating at fairly constant temperature provides the baseline power with high efficiency while the fast dynamic capability of the GT-generator is fully explored for fast dynamic load following. System design and control studies have been conducted by using an SOFC/GT system model consisting of experimentally-verified component models. In particular, through analysis of the steady-state simulation results, an SOFC operation strategy is proposed to maintain fairly constant SOFC power (less than 2% power variation) and temperature (less than 2 K temperature variation) over the entire load range. A system design procedure well-suited to the proposed system has also been developed to help determining component sizes and the reference steady-state operation line. In addition, control analysis has been studied for both steady-state and transient operations. Simulation results suggest that the proposed system holds the promise to achieve fast and safe transient operations by taking full advantage of the fast dynamics of the GT-generator.

Application of Solid-State NMR Relaxometry for Characterization and Formulation Optimization of Grinding-Induced Drug Nanoparticle.

PubMed

Ueda, Keisuke; Higashi, Kenjirou; Moribe, Kunikazu

2016-03-07

The formation mechanism of drug nanoparticles was investigated using solid-state nuclear magnetic resonance (NMR) techniques for the efficient discovery of an optimized nanoparticle formulation. The cogrinding of nifedipine (NIF) with polymers, including hydroxypropyl methylcellulose (HPMC) and polyvinylpyrrolidone (PVP), and sodium dodecyl sulfate (SDS) was performed to prepare the NIF nanoparticle formulations. Then, solid-state NMR relaxometry was used for the nanometer-order characterization of NIF in the polymer matrix. Solid-state NMR measurements revealed that the crystal size of NIF was reduced to several tens of nanometers with amorphization of NIF by cogrinding with HPMC and SDS for 100 min. Similarly, the size of the NIF crystal was reduced to less than 90 nm in the 40 min ground mixture of NIF/PVP/SDS. Furthermore, 100 min grinding of NIF/PVP/SDS induced amorphization of almost all the NIF crystals followed by nanosizing. The hydrogen bond between NIF and PVP led to the efficient amorphization of NIF in the NIF/PVP/SDS system compared with NIF/HPMC/SDS system. The efficient nanosizing of the NIF crystal in the solid state, revealed by the solid-state NMR relaxation time measurements, enabled the formation of large amounts of NIF nanoparticles in water followed by the polymer dissolution. In contrast, excess amorphization of the NIF crystals failed to efficiently prepare the NIF nanoparticles. The solid-state characterization of the crystalline NIF revealed good correlation with the NIF nanoparticles formation during aqueous dispersion. Furthermore, the solid-state NMR measurements including relaxometry successfully elucidated the nanometer-order dispersion state of NIF in polymer matrix, leading to the discovery of optimized conditions for the preparation of suitable drug nanoparticles.

Equation of state for shock compression of distended solids

NASA Astrophysics Data System (ADS)

Grady, Dennis; Fenton, Gregg; Vogler, Tracy

2014-05-01

Shock Hugoniot data for full-density and porous compounds of boron carbide, silicon dioxide, tantalum pentoxide, uranium dioxide and playa alluvium are investigated for the purpose of equation-of-state representation of intense shock compression. Complications of multivalued Hugoniot behavior characteristic of highly distended solids are addressed through the application of enthalpy-based equations of state of the form originally proposed by Rice and Walsh in the late 1950's. Additive measures of cold and thermal pressure intrinsic to the Mie-Gruneisen EOS framework is replaced by isobaric additive functions of the cold and thermal specific volume components in the enthalpy-based formulation. Additionally, experimental evidence reveals enhancement of shock-induced phase transformation on the Hugoniot with increasing levels of initial distension for silicon dioxide, uranium dioxide and possibly boron carbide. Methods for addressing this experimentally observed feature of the shock compression are incorporated into the EOS model.

Equation of State for Shock Compression of High Distension Solids

NASA Astrophysics Data System (ADS)

Grady, Dennis

2013-06-01

Shock Hugoniot data for full-density and porous compounds of boron carbide, silicon dioxide, tantalum pentoxide, uranium dioxide and playa alluvium are investigated for the purpose of equation-of-state representation of intense shock compression. Complications of multivalued Hugoniot behavior characteristic of highly distended solids are addressed through the application of enthalpy-based equations of state of the form originally proposed by Rice and Walsh in the late 1950's. Additivity of cold and thermal pressure intrinsic to the Mie-Gruneisen EOS framework is replaced by isobaric additive functions of the cold and thermal specific volume components in the enthalpy-based formulation. Additionally, experimental evidence supports acceleration of shock-induced phase transformation on the Hugoniot with increasing levels of initial distention for silicon dioxide, uranium dioxide and possibly boron carbide. Methods for addressing this experimentally observed facet of the shock compression are introduced into the EOS model.

Method and system for making integrated solid-state fire-sets and detonators

DOEpatents

O`Brien, D.W.; Druce, R.L.; Johnson, G.W.; Vogtlin, G.E.; Barbee, T.W. Jr.; Lee, R.S.

1998-03-24

A slapper detonator comprises a solid-state high-voltage capacitor, a low-jitter dielectric breakdown switch and trigger circuitry, a detonator transmission line, an exploding foil bridge, and a flier material. All these components are fabricated in a single solid-state device using thin film deposition techniques. 13 figs.

CO2-Doped Diamond: A Potential Solid-State CO2 Laser Material?

NASA Technical Reports Server (NTRS)

Tratt, D.

1994-01-01

This paper describes a novel concept for a solid-state CO subscript 2 laser medium which, by eschewing the gas-phase approach, may offer prospects for a compact, robust 9 - 11 (micro)m coherent source, coupled with the potentially superior frequency stability characteristics afforded by monolithic solid-state construction.

40 CFR 256.02 - Scope of the State solid waste management plan.

Code of Federal Regulations, 2011 CFR

2011-07-01

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40 CFR 256.02 - Scope of the State solid waste management plan.

Code of Federal Regulations, 2013 CFR

2013-07-01

..., General Requirements, Definitions § 256.02 Scope of the State solid waste management plan. (a)(1) The... 40 Protection of Environment 26 2013-07-01 2013-07-01 false Scope of the State solid waste management plan. 256.02 Section 256.02 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED...

40 CFR 256.02 - Scope of the State solid waste management plan.

Code of Federal Regulations, 2014 CFR

2014-07-01

..., General Requirements, Definitions § 256.02 Scope of the State solid waste management plan. (a)(1) The... 40 Protection of Environment 25 2014-07-01 2014-07-01 false Scope of the State solid waste management plan. 256.02 Section 256.02 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED...

40 CFR 256.02 - Scope of the State solid waste management plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

..., General Requirements, Definitions § 256.02 Scope of the State solid waste management plan. (a)(1) The... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Scope of the State solid waste management plan. 256.02 Section 256.02 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED...

40 CFR 256.02 - Scope of the State solid waste management plan.

Code of Federal Regulations, 2012 CFR

2012-07-01

..., General Requirements, Definitions § 256.02 Scope of the State solid waste management plan. (a)(1) The... 40 Protection of Environment 26 2012-07-01 2011-07-01 true Scope of the State solid waste management plan. 256.02 Section 256.02 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED...

Polyaniline-Modified Oriented Graphene Hydrogel Film as the Free-Standing Electrode for Flexible Solid-State Supercapacitors.

PubMed

Du, Pengcheng; Liu, Huckleberry C; Yi, Chao; Wang, Kai; Gong, Xiong

2015-11-04

In this study, we report polyaniline (PANI)-modified oriented graphene hydrogel (OGH) films as the free-standing electrode for flexible solid-state supercapacitors (SCs). The OGH films are prepared by a facile filtration method using chemically converted graphene sheets and then introduced to PANI on the surface of OGH films by in situ chemical polymerization. The PANI-modified OGH films possess high flexibility, high electrical conductivity, and mechanical robustness. The flexible solid-state SCs based on the PANI-modified OGH films exhibit a specific capacitance of 530 F/g, keeping 80% of its original value up to 10 000 charge-discharge cycles at the current density of 10 A/g. Remarkably, the flexible solid-state SCs maintain ∼100% capacitance retention bent at 180° for 250 cycles. Moreover, the flexible solid-state SCs are further demonstrated to be able to light up a red-light-emitting diode. These results indicate that the flexible solid-state SCs based on PANI-modified OGH films as the free-standing electrode have potential applications as energy-storage devices.

Modular nonvolatile solid state recorder (MONSSTR) update

NASA Astrophysics Data System (ADS)

Klang, Mark R.; Small, Martin B.; Beams, Tom

2001-12-01

Solid state recorders have begun replacing traditional tape recorders in fulfilling the requirement to record images on airborne platforms. With the advances in electro-optical, IR, SAR, Multi and Hyper-spectral sensors and video recording requirements, solid state recorders have become the recorder of choice. Solid state recorders provide the additional storage, higher sustained bandwidth, less power, less weight and smaller footprint to meet the current and future recording requirements. CALCULEX, Inc., manufactures a non-volatile flash memory solid state recorder called the MONSSTR (Modular Non-volatile Solid State Recorder). MONSSTR is being used to record images from many different digital sensors on high performance aircraft such as the RF- 4, F-16 and the Royal Air Force Tornado. MONSSTR, with its internal multiplexer, is also used to record instrumentation data. This includes multiple streams of PCM and multiple channels of 1553 data. Instrumentation data is being recorded by MONSSTR systems in a range of platforms including F-22, F-15, F-16, Comanche Helicopter and US Navy torpedos. MONSSTR can also be used as a cockpit video recorder. This paper will provide an update of the MONSSTR.

KENNEDY SPACE CENTER, FLA. - Workers in KSC's Vertical Processing Facility prepare a solid state recorder for installation in a protective enclosure as part of the prelaunch preparations for STS-82, the second Hubble Space Telescope servicing mission. The digital solid state recorder will replace one of three engineering/science tape recorders on Hubble. The solid state recorder has no moving parts to wear out. It also is more flexible than a reel-to-reel recorder and can store 10 times as much data. Liftoff aboard Discovery is targeted Feb. 11 with a crew of seven.

NASA Image and Video Library

1997-01-16

KENNEDY SPACE CENTER, FLA. - Workers in KSC's Vertical Processing Facility prepare a solid state recorder for installation in a protective enclosure as part of the prelaunch preparations for STS-82, the second Hubble Space Telescope servicing mission. The digital solid state recorder will replace one of three engineering/science tape recorders on Hubble. The solid state recorder has no moving parts to wear out. It also is more flexible than a reel-to-reel recorder and can store 10 times as much data. Liftoff aboard Discovery is targeted Feb. 11 with a crew of seven.

KENNEDY SPACE CENTER, FLA. - Workers in KSC's Vertical Processing Facility install a solid state recorder into a transport assembly in its protective enclosure as part of the prelaunch preparations for STS-82, the second Hubble Space Telescope servicing mission. The digital solid state recorder will replace one of three engineering/science tape recorders on Hubble. The solid state recorder has no moving parts to wear out. It also is more flexible than a reel-to-reel recorder and can store 10 times as much data. Liftoff aboard Discovery is targeted Feb. 11 with a crew of seven.

NASA Image and Video Library

1997-01-16

KENNEDY SPACE CENTER, FLA. - Workers in KSC's Vertical Processing Facility install a solid state recorder into a transport assembly in its protective enclosure as part of the prelaunch preparations for STS-82, the second Hubble Space Telescope servicing mission. The digital solid state recorder will replace one of three engineering/science tape recorders on Hubble. The solid state recorder has no moving parts to wear out. It also is more flexible than a reel-to-reel recorder and can store 10 times as much data. Liftoff aboard Discovery is targeted Feb. 11 with a crew of seven.

Why Assessment in Medical Education Needs a Solid Foundation in Modern Test Theory

ERIC Educational Resources Information Center

Schauber, Stefan K.; Hecht, Martin; Nouns, Zineb M.

2018-01-01

Despite the frequent use of state-of-the-art psychometric models in the field of medical education, there is a growing body of literature that questions their usefulness in the assessment of medical competence. Essentially, a number of authors raised doubt about the appropriateness of psychometric models as a guiding framework to secure and refine…

Organic and Hybrid Organic Solid-State Photovoltaic Materials and Devices

DTIC Science & Technology

2014-02-19

hybrids have potential applications in solar cells and may thus provide mobile energy sources for aircraft and soldier technologies. Modeling and...modeling and simulation developed in this project are encouraging further development. 2. Technical Activities Hybrid organic solar cells are an...between surface-modified semiconducting nanoparticles and polymers often contributes to the limited efficiency of hybrid photovoltaic cells and

Organic and Hybrid Organic Solid-State Photovoltaic Materials and Devices

DTIC Science & Technology

2014-03-06

Microscopy Research, 2012, 7, 158-169. Organic photovoltaic materials, hybrid organic devices, solar cells 6 1 FINAL TECHNICAL REPORT 1... hybrids have potential applications in solar cells and may thus provide mobile energy sources for aircraft and soldier technologies. Modeling and...modeling and simulation developed in this project are encouraging further development. 2. Technical Activities Hybrid organic solar cells are an

Accelerated transport and growth with symmetrized dynamics

NASA Astrophysics Data System (ADS)

Merikoski, Juha

2013-12-01

In this paper we consider a model of accelerated dynamics with the rules modified from those of the recently proposed [Dong et al., Phys. Rev. Lett. 109, 130602 (2012), 10.1103/PhysRevLett.109.130602] accelerated exclusion process (AEP) such that particle-vacancy symmetry is restored to facilitate a mapping to a solid-on-solid growth model in 1+1 dimensions. In addition to kicking a particle ahead of the moving particle, as in the AEP, in our model another particle from behind is drawn, provided it is within the "distance of interaction" denoted by ℓmax. We call our model the doubly accelerated exclusion process (DAEP). We observe accelerated transport and interface growth and widening of the cluster size distribution for cluster sizes above ℓmax, when compared with the ordinary totally asymmetric exclusion process (TASEP). We also characterize the difference between the TASEP, AEP, and DAEP by computing a "staggered" order parameter, which reveals the local order in the steady state. This order in part explains the behavior of the particle current as a function of density. The differences of the steady states are also reflected by the behavior of the temporal and spatial correlation functions in the interface picture.

Phase I Development of Neutral Beam Injector Solid-State Power System

NASA Astrophysics Data System (ADS)

Prager, James; Ziemba, Timothy; Miller, Kenneth E.; Slobodov, Ilia; Anderson, Seth

2017-10-01

Neutral beam injection (NBI) is an important tool for plasma heating, current drive and a diagnostic at fusion science experiments around the United States, including tokamaks, validation platform experiments, and privately funded fusion concepts. Currently, there are no vendors in the United States for NBI power systems. Eagle Harbor Technologies (EHT), Inc. is developing a new power system for NBI that takes advantage of the latest developments in solid-state switching. EHT has developed a resonant converter that can be scaled to the power levels required for NBI at small-scale validation platform experiments like the Lithium Tokamak Experiment. This power system can be used to modulate the NBI voltages over the course of a plasma shot, which can lead to improved control over the plasma. EHT will present initial modeling used to design this system as well as experimental data showing operation at 15 kV and 40 A for 10 ms into a test load. With support of DOE SBIR.

Fabrication, testing and simulation of all solid state three dimensional Li-ion batteries

DOE PAGES

Talin, Albert Alec; Ruzmetov, Dmitry; Kolmakov, Andrei; ...

2016-11-10

Realization of safe, long cycle life and simple to package solid-state rechargeable batteries with high energy and power density has been a long-standing goal of the energy storage community. [1,2] Much of the research activity has been focused on developing new solid electrolytes with high Li ionic conductivity. In addition, LiPON, the only solid electrolyte currently used in commercial thin film solid state Li-ion batteris (SSLIBs), has a conductivity of ~10 -6 S/cm, compared to ~0.01 S/cm typically observed for liquid organic electrolytes [3].

Charge transport in strongly coupled quantum dot solids

NASA Astrophysics Data System (ADS)

Kagan, Cherie R.; Murray, Christopher B.

2015-12-01

The emergence of high-mobility, colloidal semiconductor quantum dot (QD) solids has triggered fundamental studies that map the evolution from carrier hopping through localized quantum-confined states to band-like charge transport in delocalized and hybridized states of strongly coupled QD solids, in analogy with the construction of solids from atoms. Increased coupling in QD solids has led to record-breaking performance in QD devices, such as electronic transistors and circuitry, optoelectronic light-emitting diodes, photovoltaic devices and photodetectors, and thermoelectric devices. Here, we review the advances in synthesis, assembly, ligand treatments and doping that have enabled high-mobility QD solids, as well as the experiments and theory that depict band-like transport in the QD solid state. We also present recent QD devices and discuss future prospects for QD materials and device design.

Charge transport in strongly coupled quantum dot solids.

PubMed

Kagan, Cherie R; Murray, Christopher B

2015-12-01

The emergence of high-mobility, colloidal semiconductor quantum dot (QD) solids has triggered fundamental studies that map the evolution from carrier hopping through localized quantum-confined states to band-like charge transport in delocalized and hybridized states of strongly coupled QD solids, in analogy with the construction of solids from atoms. Increased coupling in QD solids has led to record-breaking performance in QD devices, such as electronic transistors and circuitry, optoelectronic light-emitting diodes, photovoltaic devices and photodetectors, and thermoelectric devices. Here, we review the advances in synthesis, assembly, ligand treatments and doping that have enabled high-mobility QD solids, as well as the experiments and theory that depict band-like transport in the QD solid state. We also present recent QD devices and discuss future prospects for QD materials and device design.

Recent Developments of All-Solid-State Lithium Secondary Batteries with Sulfide Inorganic Electrolytes.

PubMed

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.

Microfluidic multiplexing of solid-state nanopores

NASA Astrophysics Data System (ADS)

Jain, Tarun; Rasera, Benjamin C.; Guerrero, Ricardo Jose S.; Lim, Jong-Min; Karnik, Rohit

2017-12-01

Although solid-state nanopores enable electronic analysis of many clinically and biologically relevant molecular structures, there are few existing device architectures that enable high-throughput measurement of solid-state nanopores. Herein, we report a method for microfluidic integration of multiple solid-state nanopores at a high density of one nanopore per (35 µm2). By configuring microfluidic devices with microfluidic valves, the nanopores can be rinsed from a single fluid input while retaining compatibility for multichannel electrical measurements. The microfluidic valves serve the dual purpose of fluidic switching and electric switching, enabling serial multiplexing of the eight nanopores with a single pair of electrodes. Furthermore, the device architecture exhibits low noise and is compatible with electroporation-based in situ nanopore fabrication, providing a scalable platform for automated electronic measurement of a large number of integrated solid-state nanopores.

40 CFR 256.63 - Requirements for public participation in the permitting of facilities.

Code of Federal Regulations, 2010 CFR

2010-07-01

... PROTECTION AGENCY (CONTINUED) SOLID WASTES GUIDELINES FOR DEVELOPMENT AND IMPLEMENTATION OF STATE SOLID WASTE... solid waste disposal facility the State shall hold a public hearing to solicit public reaction and...

Boronate ligands in materials: determining their local environment by using a combination of IR/solid-state NMR spectroscopies and DFT calculations.

PubMed

Sene, Saad; Reinholdt, Marc; Renaudin, Guillaume; Berthomieu, Dorothée; Zicovich-Wilson, Claudio M; Gervais, Christel; Gaveau, Philippe; Bonhomme, Christian; Filinchuk, Yaroslav; Smith, Mark E; Nedelec, Jean-Marie; Bégu, Sylvie; Mutin, P Hubert; Laurencin, Danielle

2013-01-14

Boronic acids (R-B(OH)(2)) are a family of molecules that have found a large number of applications in materials science. In contrast, boronate anions (R-B(OH)(3)(-)) have hardly been used so far for the preparation of novel materials. Here, a new crystalline phase involving a boronate ligand is described, Ca[C(4)H(9)-B(OH)(3)](2), which is then used as a basis for the establishment of the spectroscopic signatures of boronates in the solid state. The phase was characterized by IR and multinuclear solid-state NMR spectroscopy ((1)H, (13)C, (11)B and (43)Ca), and then modeled by periodic DFT calculations. Anharmonic OH vibration frequencies were calculated as well as NMR parameters (by using the Gauge Including Projector Augmented Wave--GIPAW--method). These data allow relationships between the geometry around the OH groups in boronates and the IR and (1)H NMR spectroscopic data to be established, which will be key to the future interpretation of the spectra of more complex organic-inorganic materials containing boronate building blocks. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

BOOK REVIEW: Solid State Physics: An Introduction

NASA Astrophysics Data System (ADS)

Jakoby, Bernhard

2009-07-01

There's a wealth of excellent textbooks on solid state physics. The author of the present book is well aware of this fact and does not attempt to write just another one. Rather, he has provided a very compact introduction to solid state physics for third-year students. As we are faced with the continuous appearance interdisciplinary fields and associated study curricula in natural and engineering sciences (biophysics, mechatronics, etc), a compact text in solid state physics would be appreciated by students of these disciplines as well. The book features 11 chapters where each is provided with supplementary discussion questions and problems. The first chapters deal with a review of chemical bonding mechanisms, crystal structures and mechanical properties of solids, which are brief but by no means superficial. The following, somewhat more detailed chapter on thermal properties of lattices includes a nice introduction to phonons. The foundations of solid state electronics are treated in the next three chapters. Here the author first discusses the classical treatment of electronic behaviour in metals (Drude model) and continues with a quantum-theoretical approach starting with the free-electron model and leading to the band structures in conductive solids. The next chapter is devoted to semiconductors and ends with a brief but, with respect to the topical scope, adequate discussion of semiconductor devices. The classical topics of magnetic and dielectric behaviour are treated in the sequel. The book closes with a chapter on superconductivity and a brief chapter covering the modern topics of quantum confinement and aspects of nanoscale physics. In my opinion, the author has succeeded in creating a very concise yet not superficial textbook. The account presented often probes subjects deep enough to lay the basis for a thorough understanding, preparing the reader for more specialized textbooks. For instance, I think that this book may serve as an excellent first introduction to semiconductor physics. Of course, the detailed treatment of some topics had to be spared and it is certainly a matter of taste which subjects should be treated in detail in a solid state textbook and which can be covered by references to other textbooks or further literature. A typical example for the latter is the decision to omit the detailed treatment of the local field concept leading to the Clausius-Mosotti relation. What could be improved in further editions (which will hopefully be coming) are more specific cross-references within the book and to other textbooks. In the current edition, missing internal cross-references can be compensated for by consulting the subject index, but it would be nicer to have these in the text. As mentioned above, I expect that this book will also be useful to engineering students. For these, it would be beneficial to provide more details on underlying terms and concepts that they, according to common engineering curricula, may not be that familiar with. Examples for such topics are quantum theory beyond the very first principles (e.g., multi-particle treatment, operators and observables) and thermodynamics (e.g., the relevance of electrochemical potential and Fermi levels). These topics could be treated in a concise manner in additional appendices. The current appendix is very short and rudimentary at times, e.g., for the microscopic form of Maxwell's equations, electric and magnetic fluxes are introduced but not outlined further (in that respect, it could also be useful to have a list of used symbols). In summary, this textbook definitely has an interesting scope within an established field and it has been written with appealing didactic skills. This first edition truly deserves to be discovered by students of various disciplines, who want to obtain a quick introduction to solid state physics.

Multiscale Phenomena in the Solid-Liquid Transition State of a Granular Material: Analysis and Modelling of Dense Granular Materials

DTIC Science & Technology

2011-09-26

most challenging to characterize and model of the gamut of granular behaviour encountered in practice. In particular, it exhibits self-organized...is intrinsically multiscale and is arguably one of, if not, the most challenging to characterize and model of the gamut of granular behaviour...the most challenging to characterize and model of the gamut of granular behaviour encountered in practice. In particular, it exhibits self-organized

L70 life prediction for solid state lighting using Kalman Filter and Extended Kalman Filter based models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lall, Pradeep; Wei, Junchao; Davis, Lynn

2013-08-08

Solid-state lighting (SSL) luminaires containing light emitting diodes (LEDs) have the potential of seeing excessive temperatures when being transported across country or being stored in non-climate controlled warehouses. They are also being used in outdoor applications in desert environments that see little or no humidity but will experience extremely high temperatures during the day. This makes it important to increase our understanding of what effects high temperature exposure for a prolonged period of time will have on the usability and survivability of these devices. Traditional light sources “burn out” at end-of-life. For an incandescent bulb, the lamp life is definedmore » by B50 life. However, the LEDs have no filament to “burn”. The LEDs continually degrade and the light output decreases eventually below useful levels causing failure. Presently, the TM-21 test standard is used to predict the L70 life of LEDs from LM-80 test data. Several failure mechanisms may be active in a LED at a single time causing lumen depreciation. The underlying TM-21 Model may not capture the failure physics in presence of multiple failure mechanisms. Correlation of lumen maintenance with underlying physics of degradation at system-level is needed. In this paper, Kalman Filter (KF) and Extended Kalman Filters (EKF) have been used to develop a 70-percent Lumen Maintenance Life Prediction Model for LEDs used in SSL luminaires. Ten-thousand hour LM-80 test data for various LEDs have been used for model development. System state at each future time has been computed based on the state space at preceding time step, system dynamics matrix, control vector, control matrix, measurement matrix, measured vector, process noise and measurement noise. The future state of the lumen depreciation has been estimated based on a second order Kalman Filter model and a Bayesian Framework. The measured state variable has been related to the underlying damage using physics-based models. Life prediction of L70 life for the LEDs used in SSL luminaires from KF and EKF based models have been compared with the TM-21 model predictions and experimental data.« less

Dendritic copper phthalocyanine with aggregation induced blue emission and solid-state fluorescence

NASA Astrophysics Data System (ADS)

Wang, Jiayi; Pan, Lin; Zhou, Xuefei; Jia, Kun; Liu, Xiaobo

2016-09-01

In this work, dendritic copper phthalocyanine (CuPc) showing obvious aggregation induced emission (AIE) and strong solid-state fluorescence was synthesized. It was found that synthesized CuPc can be easily solubilized in polar aprotic solvent, where no fluorescence signal was detected. Interestingly, both the CuPc aggregates in solution and solid-state powder exhibited strong fluorescence emission around 480 nm, which should be attributed to the restriction of intramolecular rotation as rationalized in aggregation induced emission framework. Meanwhile the obvious crystalline enhanced solid-state fluorescent emission is observed for CuPc powder.

NASA satellite communications application research. Phase 2: Efficient high power, solid state amplifier for EFH communications

NASA Technical Reports Server (NTRS)

Benet, James

1993-01-01

The final report describes the work performed from 9 Jun. 1992 to 31 Jul. 1993 on the NASA Satellite Communications Application Research (SCAR) Phase 2 program, Efficient High Power, Solid State Amplifier for EHF Communications. The purpose of the program was to demonstrate the feasibility of high-efficiency, high-power, EHF solid state amplifiers that are smaller, lighter, more efficient, and less costly than existing traveling wave tube (TWT) amplifiers by combining the output power from up to several hundred solid state amplifiers using a unique orthomode spatial power combiner (OSPC).

[The design of all solid-state tunable pulsed Ti:sapphire laser system].

PubMed

Chen, Zhe; Ku, Geng; Wan, Junchao; Wang, Wei; Zhou, Chuanqing

2013-05-01

This paper presented a design of broadly all solid-state tunable pulsed Ti:sapphire laser with high power and stable performance. The laser was pumped by custom-made Nd:YAG laser which had water cooling system and amplified by two stage amplifier. The method accomplished tunable output of all solid-state tunable pulsed Ti:sapphire laser by modifying the reflection angle of the back mirror. We investigated the relationship between the power of the pumping laser and the all solid-state tunable pulsed Ti: sapphire laser by changing the power of the pumping source.

A compact 300 kV solid-state high-voltage nanosecond generator for dielectric wall accelerator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shen, Yi; Wang, Wei; Liu, Yi

2015-05-15

Compact solid-state system is the main development trend in pulsed power technologies. A compact solid-state high-voltage nanosecond pulse generator with output voltage of 300 kV amplitude, 10 ns duration (FWHM), and 3 ns rise-time was designed for a dielectric wall accelerator. The generator is stacked by 15 planar-plate Blumlein pulse forming lines (PFL). Each Blumlein PFL consists of two solid-state planar transmission lines, a GaAs photoconductive semiconductor switch, and a laser diode trigger. The key components of the generator and the experimental results are reported in this paper.

Mechanism for enhanced absorption of a solid dispersion formulation of LY2300559 using the artificial stomach duodenum model.

PubMed

Polster, Christopher S; Wu, Sy-Juen; Gueorguieva, Ivelina; Sperry, David C

2015-04-06

An artificial stomach duodenum (ASD) model has been used to demonstrate the performance difference between two formulations of LY2300559, a low-solubility acidic developmental drug. The two formulations investigated were a conventional high-shear wet granulation (HSWG) formulation and a solid dispersion formulation. A pharmacokinetic study in humans demonstrated the enhanced performance of the solid dispersion formulation relative to the HSWG formulation. The Cmax and AUC of the solid dispersion was 2.6 and 1.9 times greater, respectively, compared to the HSWG formulation. In the ASD, the solid dispersion formulation performance was characterized by three main phases: (1) rapid release in the stomach, creating a supersaturated concentration of drug, (2) precipitation in the stomach, and (3) rapid redissolution of the precipitate in the duodenum to concentration levels that are supersaturated relative to crystalline drug. A series of complementary experiments were employed to describe this performance behavior mechanistically. Imaging experiments with a pH indicating dye showed that local pH gradients from meglumine in the solid dispersion formulation were responsible for creating a high initial supersaturation concentration in the stomach. Upon dissipation of meglumine, the drug precipitated in the stomach as an amorphous solid. Because the precipitated drug is in an amorphous form, it can then rapidly redissolve as it transits to the more neutral environment of the duodenum. This unexpected sequence of physical state changes gives a mechanistic explanation for the enhanced in vivo performance of the solid dispersion formulation relative to the HSWG formulation.

Solid State Division progress report for period ending September 30, 1984

DOE Office of Scientific and Technical Information (OSTI.GOV)

Green, P.H.; Watson, D.M.

1985-03-01

During the reporting period, relatively minor changes have occurred in the research areas of interest to the Division. Nearly all the research of the Division can be classified broadly as mission-oriented basic research. Topics covered include: theoretical solid state physics; surface and near-surface properties of solids; defects in solids; transport properties of solids; neutron scattering; and preparation and characterization of research materials. (GHT)

Solid state electrochemical current source

DOEpatents

Potanin, Alexander Arkadyevich; Vedeneev, Nikolai Ivanovich

2002-04-30

A cathode and a solid state electrochemical cell comprising said cathode, a solid anode and solid fluoride ion conducting electrolyte. The cathode comprises a metal oxide and a compound fluoride containing at least two metals with different valences. Representative compound fluorides include solid solutions of bismuth fluoride and potassium fluoride; and lead fluoride and potassium fluoride. Representative metal oxides include copper oxide, lead oxide, manganese oxide, vanadium oxide and silver oxide.