Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython.

PubMed

Sturniolo, Simone; Green, Timothy F G; Hanson, Robert M; Zilka, Miri; Refson, Keith; Hodgkinson, Paul; Brown, Steven P; Yates, Jonathan R

2016-09-01

We introduce two open source tools to aid the processing and visualisation of ab-initio computed solid-state NMR parameters. The Magres file format for computed NMR parameters (as implemented in CASTEP v8.0 and QuantumEspresso v5.0.0) is implemented. MagresView is built upon the widely used Jmol crystal viewer, and provides an intuitive environment to display computed NMR parameters. It can provide simple pictorial representation of one- and two-dimensional NMR spectra as well as output a selected spin-system for exact simulations with dedicated spin-dynamics software. MagresPython provides a simple scripting environment to manipulate large numbers of computed NMR parameters to search for structural correlations. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Comparative Effects of Two Modes of Computer-Assisted Instructional Package on Solid Geometry Achievement

ERIC Educational Resources Information Center

Gambari, Isiaka Amosa; Ezenwa, Victoria Ifeoma; Anyanwu, Romanus Chogozie

2014-01-01

The study examined the effects of two modes of computer-assisted instructional package on solid geometry achievement amongst senior secondary school students in Minna, Niger State, Nigeria. Also, the influence of gender on the performance of students exposed to CAI(AT) and CAI(AN) packages were examined. This study adopted a pretest-posttest…

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

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

DOE PAGES

Deng, Zhi; Mo, Yifei; Ong, Shyue Ping

2016-03-25

The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries, the dominant form of energy storage today. In this review, we provide a comprehensive survey of computational approaches to study solid-state alkali diffusion. We demonstrate how these methods have provided useful insights into the design of materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and interfaces. We will also provide a perspective on future challenges and directions. Here, the scope of this review includes the monovalent lithium- and sodium-ion chemistries that aremore » currently of the most commercial interest.« less

Solid-state NMR imaging system

DOEpatents

Gopalsami, Nachappa; Dieckman, Stephen L.; Ellingson, William A.

1992-01-01

An apparatus for use with a solid-state NMR spectrometer includes a special imaging probe with linear, high-field strength gradient fields and high-power broadband RF coils using a back projection method for data acquisition and image reconstruction, and a real-time pulse programmer adaptable for use by a conventional computer for complex high speed pulse sequences.

Solar-pumped solid state Nd lasers

NASA Technical Reports Server (NTRS)

Williams, M. D.; Zapata, L.

1985-01-01

Solid state neodymium lasers are considered candidates for space-based polar-pumped laser for continuous power transmission. Laser performance for three different slab laser configurations has been computed to show the excellent power capability of such systems if heat problems can be solved. Ideas involving geometries and materials are offered as potential solutions to the heat problem.

Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide.

PubMed

Harris, Robin K; Ghi, Phuong Y; Hammond, Robert B; Ma, Cai Yun; Roberts, Kevin J; Yates, Jonathan R; Pickard, Chris J

2006-03-01

Studies on the solid-state structure of two polymorphs of 4-methyl-2-nitroacetanilide (MNA) were conducted using magic-angle spinning (13)C, (15)N and (1)H NMR spectroscopy, together with first-principles computations of NMR shielding (including use of a program that takes explicit account of the translational symmetry inherent in crystalline structures). The effects on (13)C chemical shifts of side-chain rotations have been explored. Information derived from these studies was then incorporated within a systematic space-search methodology for elucidation of trial crystallographic structures from powder XRD.

Pulse sequences for suppressing leakage in single-qubit gate operations

NASA Astrophysics Data System (ADS)

Ghosh, Joydip; Coppersmith, S. N.; Friesen, Mark

2017-06-01

Many realizations of solid-state qubits involve couplings to leakage states lying outside the computational subspace, posing a threat to high-fidelity quantum gate operations. Mitigating leakage errors is especially challenging when the coupling strength is unknown, e.g., when it is caused by noise. Here we show that simple pulse sequences can be used to strongly suppress leakage errors for a qubit embedded in a three-level system. As an example, we apply our scheme to the recently proposed charge quadrupole (CQ) qubit for quantum dots. These results provide a solution to a key challenge for fault-tolerant quantum computing with solid-state elements.

Realization of reliable solid-state quantum memory for photonic polarization qubit.

PubMed

Zhou, Zong-Quan; Lin, Wei-Bin; Yang, Ming; Li, Chuan-Feng; Guo, Guang-Can

2012-05-11

Faithfully storing an unknown quantum light state is essential to advanced quantum communication and distributed quantum computation applications. The required quantum memory must have high fidelity to improve the performance of a quantum network. Here we report the reversible transfer of photonic polarization states into collective atomic excitation in a compact solid-state device. The quantum memory is based on an atomic frequency comb (AFC) in rare-earth ion-doped crystals. We obtain up to 0.999 process fidelity for the storage and retrieval process of single-photon-level coherent pulse. This reliable quantum memory is a crucial step toward quantum networks based on solid-state devices.

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.

Emulating short-term synaptic dynamics with memristive devices

NASA Astrophysics Data System (ADS)

Berdan, Radu; Vasilaki, Eleni; Khiat, Ali; Indiveri, Giacomo; Serb, Alexandru; Prodromakis, Themistoklis

2016-01-01

Neuromorphic architectures offer great promise for achieving computation capacities beyond conventional Von Neumann machines. The essential elements for achieving this vision are highly scalable synaptic mimics that do not undermine biological fidelity. Here we demonstrate that single solid-state TiO2 memristors can exhibit non-associative plasticity phenomena observed in biological synapses, supported by their metastable memory state transition properties. We show that, contrary to conventional uses of solid-state memory, the existence of rate-limiting volatility is a key feature for capturing short-term synaptic dynamics. We also show how the temporal dynamics of our prototypes can be exploited to implement spatio-temporal computation, demonstrating the memristors full potential for building biophysically realistic neural processing systems.

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.

Computer-intensive simulation of solid-state NMR experiments using SIMPSON.

PubMed

Tošner, Zdeněk; Andersen, Rasmus; Stevensson, Baltzar; Edén, Mattias; Nielsen, Niels Chr; Vosegaard, Thomas

2014-09-01

Conducting large-scale solid-state NMR simulations requires fast computer software potentially in combination with efficient computational resources to complete within a reasonable time frame. Such simulations may involve large spin systems, multiple-parameter fitting of experimental spectra, or multiple-pulse experiment design using parameter scan, non-linear optimization, or optimal control procedures. To efficiently accommodate such simulations, we here present an improved version of the widely distributed open-source SIMPSON NMR simulation software package adapted to contemporary high performance hardware setups. The software is optimized for fast performance on standard stand-alone computers, multi-core processors, and large clusters of identical nodes. We describe the novel features for fast computation including internal matrix manipulations, propagator setups and acquisition strategies. For efficient calculation of powder averages, we implemented interpolation method of Alderman, Solum, and Grant, as well as recently introduced fast Wigner transform interpolation technique. The potential of the optimal control toolbox is greatly enhanced by higher precision gradients in combination with the efficient optimization algorithm known as limited memory Broyden-Fletcher-Goldfarb-Shanno. In addition, advanced parallelization can be used in all types of calculations, providing significant time reductions. SIMPSON is thus reflecting current knowledge in the field of numerical simulations of solid-state NMR experiments. The efficiency and novel features are demonstrated on the representative simulations. Copyright © 2014 Elsevier Inc. All rights reserved.

Method and apparatus for offloading compute resources to a flash co-processing appliance

DOEpatents

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

2015-10-13

Solid-State Drive (SSD) burst buffer nodes are interposed into a parallel supercomputing cluster to enable fast burst checkpoint of cluster memory to or from nearby interconnected solid-state storage with asynchronous migration between the burst buffer nodes and slower more distant disk storage. The SSD nodes also perform tasks offloaded from the compute nodes or associated with the checkpoint data. For example, the data for the next job is preloaded in the SSD node and very fast uploaded to the respective compute node just before the next job starts. During a job, the SSD nodes perform fast visualization and statistical analysis upon the checkpoint data. The SSD nodes can also perform data reduction and encryption of the checkpoint data.

Nanoscale solid-state quantum computing

NASA Astrophysics Data System (ADS)

Ardavan, A.; Austwick, M.; Benjamin, S.C.; Briggs, G.A.D.; Dennis, T.J.S.; Ferguson, A.; Hasko, D.G.; Kanai, M.; Khlobystov, A.N.; Lovett, B.W.; Morley, G.W.; Oliver, R.A.; Pettifor, D.G.; Porfyrakis, K.; Reina, J.H.; Rice, J.H.; Smith, J.D.; Taylor, R.A.; Williams, D.A.; Adelmann, C.; Mariette, H.; Hamers, R.J.

2003-07-01

Most experts agree that it is too early to say how quantum computers will eventually be built, and several nanoscale solid-state schemes are being implemented in a range of materials. Nanofabricated quantum dots can be made in designer configurations, with established technology for controlling interactions and for reading out results. Epitaxial quantum dots can be grown in vertical arrays in semiconductors, and ultrafast optical techniques are available for controlling and measuring their excitations. Single-walled carbon nanotubes can be used for molecular self-assembly of endohedral fullerenes, which can embody quantum information in the electron spin. The challenges of individual addressing in such tiny structures could rapidly become intractable with increasing numbers of qubits, but these schemes are amenable to global addressing methods for computation.

Computational Nanotechnology Molecular Electronics, Materials and Machines

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Biegel, Bryan A. (Technical Monitor)

2002-01-01

This presentation covers research being performed on computational nanotechnology, carbon nanotubes and fullerenes at the NASA Ames Research Center. Topics cover include: nanomechanics of nanomaterials, nanotubes and composite materials, molecular electronics with nanotube junctions, kinky chemistry, and nanotechnology for solid-state quantum computers using fullerenes.

Unraveling the electrolyte properties of Na3SbS4 through computation and experiment

NASA Astrophysics Data System (ADS)

Rush, Larry E.; Hood, Zachary D.; Holzwarth, N. A. W.

2017-12-01

Solid-state sodium electrolytes are expected to improve next-generation batteries on the basis of favorable energy density and reduced cost. Na3SbS4 represents a new solid-state ion conductor with high ionic conductivities in the mS/cm range. Here, we explore the tetragonal phase of Na3SbS4 and its interface with metallic sodium anode using a combination of experiments and first-principles calculations. The computed Na-ion vacancy migration energies of 0.1 eV are smaller than the value inferred from experiment, suggesting that grain boundaries or other factors dominate the experimental systems. Analysis of symmetric cells of the electrolyte—Na/Na 3SbS4/Na —show that a conductive solid electrolyte interphase forms. Computer simulations infer that the interface is likely to be related to Na3SbS3 , involving the conversion of the tetrahedral SbS43 - ions of the bulk electrolyte into trigonal pyramidal SbS33 - ions at the interface.

Frequency stabilization of diode-laser-pumped solid state lasers

NASA Technical Reports Server (NTRS)

Byer, Robert L.

1988-01-01

The goal of the NASA Sunlite program is to fly two diode-laser-pumped solid-state lasers on the space shuttle and while doing so to perform a measurement of their frequency stability and temporal coherence. These measurements will be made by combining the outputs of the two lasers on an optical radiation detector and spectrally analyzing the beat note. Diode-laser-pumped solid-state lasers have several characteristics that will make them useful in space borne experiments. First, this laser has high electrical efficiency. Second, it is of a technology that enables scaling to higher powers in the future. Third, the laser can be made extremely reliable, which is crucial for many space based applications. Fourth, they are frequency and amplitude stable and have high temporal coherence. Diode-laser-pumped solid-state lasers are inherently efficient. Recent results have shown 59 percent slope efficiency for a diode-laser-pumped solid-state laser. As for reliability, the laser proposed should be capable of continuous operation. This is possible because the diode lasers can be remote from the solid state gain medium by coupling through optical fibers. Diode lasers are constructed with optical detectors for monitoring their output power built into their mounting case. A computer can actively monitor the output of each diode laser. If it sees any variation in the output power that might indicate a problem, the computer can turn off that diode laser and turn on a backup diode laser. As for stability requirements, it is now generally believed that any laser can be stabilized if the laser has a frequency actuator capable of tuning the laser frequency as far as it is likely to drift in a measurement time.

Endo-Fullerenes and Doped Diamond Nanocrystallite Based Solid-State Qubits

NASA Technical Reports Server (NTRS)

Park, Seongjun; Srivastava, Deepak; Cho, K.

2001-01-01

This viewgraph presentation provides information on the use of endo-fullerenes and doped diamond nanocrystallites in the development of a solid state quantum computer. Arrays of qubits, which have 1/2 nuclear spin, are more easily fabricated than arrays of similar bare atoms. H-1 can be encapsulated in a C20D20 fullerene, while P-31 can be encapsulated in a diamond nanocrystallite.

Entangling distant solid-state spins via thermal phonons

NASA Astrophysics Data System (ADS)

Cao, Puhao; Betzholz, Ralf; Zhang, Shaoliang; Cai, Jianming

2017-12-01

The implementation of quantum entangling gates between qubits is essential to achieve scalable quantum computation. Here, we propose a robust scheme to realize an entangling gate for distant solid-state spins via a mechanical oscillator in its thermal equilibrium state. By appropriate Hamiltonian engineering and usage of a protected subspace, we show that the proposed scheme is able to significantly reduce the thermal effect of the mechanical oscillator on the spins. In particular, we demonstrate that a high entangling gate fidelity can be achieved even for a relatively high thermal occupation. Our scheme can thus relax the requirement for ground-state cooling of the mechanical oscillator, and may find applications in scalable quantum information processing in hybrid solid-state architectures.

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

Visible light photoreactivity from hybridization states between carbon nitride bandgap states and valence states in Nb and Ti oxides

NASA Astrophysics Data System (ADS)

Lee, Hosik; Ohno, Takahisa

2013-03-01

For better efficiency as photocatalysts, N-doping for visible light reactivity has been intensively studied in Lamellar niobic and titanic solid acids (HNb3O8, H2Ti4O9), and its microscopic structures have been debated in this decade. We calculate the layered solid acids' structures and bandgaps. Bandgap reduction by carbon nitride adsorption in interlayer space is observed computationally. It originates from localized nitrogen states which form delocalized top-valence states by hybridizing with the host oxygen states and can contribute to photo-current.

Materials research for passive solar systems: Solid-state phase-change materials

NASA Astrophysics Data System (ADS)

Benson, D. K.; Webb, J. D.; Burrows, R. W.; McFadden, J. D. O.; Christensen, C.

1985-03-01

A set of solid-state phase-change materials is being evaluated for possible use in passive solar thermal energy storage systems. The most promising materials are organic solid solutions of pentaerythritol (C5H12O4), pentaglycerinve (C5H12O3), and neopentyl glycol (C5H12O2). Solid solution mixtures of these compounds can be tailored so that they exhibit solid-to-solid phase transformations at any desired temperature between 25 C and 188 C, and have latent heats of transformation etween 20 and 70 cal/g. Transformation temperatures, specific heats, and latent heats of transformation have been measured for a number of these materials. Limited cyclic experiments suggest that the solid solutions are stable. These phase-change materials exhibit large amounts of undercooling; however, the addition of certain nucleating agents as particulate dispersions in the solid phase-change material greatly reduces this effect. Computer simulations suggest that the use of an optimized solid-state phase-change material in a Trombe wall could provide better performance than a concrete Trombe wall four times thicker and nine times heavier.

Optimization of a Solid-State Electron Spin Qubit Using Gate Set Tomography (Open Access, Publisher’s Version)

DTIC Science & Technology

2016-10-13

enielse@sandia.gov and a.morello@unsw.edu.au Keywords: quantum computing , silicon, tomography Supplementarymaterial for this article is available online...Abstract State of the art qubit systems are reaching the gatefidelities required for scalable quantum computation architectures. Further improvements in...and addressedwhen the qubit is usedwithin a fault-tolerant quantum computation scheme. 1. Introduction One of themain challenges in the physical

Assessment of Various Flow Solvers Used to Predict the Thermal Environment inside Space Shuttle Solid Rocket Motor Joints

NASA Technical Reports Server (NTRS)

Wang, Qun-Zhen; Cash, Steve (Technical Monitor)

2002-01-01

It is very important to accurately predict the gas pressure, gas and solid temperature, as well as the amount of O-ring erosion inside the space shuttle Reusable Solid Rocket Motor (RSRM) joints in the event of a leak path. The scenarios considered are typically hot combustion gas rapid pressurization events of small volumes through narrow and restricted flow paths. The ideal method for this prediction is a transient three-dimensional computational fluid dynamics (CFD) simulation with a computational domain including both combustion gas and surrounding solid regions. However, this has not yet been demonstrated to be economical for this application due to the enormous amount of CPU time and memory resulting from the relatively long fill time as well as the large pressure and temperature rising rate. Consequently, all CFD applications in RSRM joints so far are steady-state simulations with solid regions being excluded from the computational domain by assuming either a constant wall temperature or no heat transfer between the hot combustion gas and cool solid walls.

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

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.

Solid state recording current meter conversion

USGS Publications Warehouse

Cheng, Ralph T.; Wang, Lichen

1985-01-01

The authors describe the conversion of an Endeco-174 current meter to a solid-state recording current meter. A removable solid-state module was designed to fit in the space originally occupied by an 8-track tape cartridge. The module contains a CPU and 128 kilobytes of nonvolatile CMOS memory. The solid-state module communicates with any terminal or computer using an RS-232C interface at 4800 baud rate. A primary consideration for conversion was to keep modifications of the current meter to a minimum. The communication protocol was designed to emulate the Endeco tape translation unit, thus the need for a translation unit was eliminated and the original data reduction programs can be used without any modification. After conversion, the data recording section of the current meter contains no moving parts; the storage capacity of the module is equivalent to that of the original tape cartridge.

Design and synthesis of the superionic conductor Na10SnP2S12

NASA Astrophysics Data System (ADS)

Richards, William D.; Tsujimura, Tomoyuki; Miara, Lincoln J.; Wang, Yan; Kim, Jae Chul; Ong, Shyue Ping; Uechi, Ichiro; Suzuki, Naoki; Ceder, Gerbrand

2016-03-01

Sodium-ion batteries are emerging as candidates for large-scale energy storage due to their low cost and the wide variety of cathode materials available. As battery size and adoption in critical applications increases, safety concerns are resurfacing due to the inherent flammability of organic electrolytes currently in use in both lithium and sodium battery chemistries. Development of solid-state batteries with ionic electrolytes eliminates this concern, while also allowing novel device architectures and potentially improving cycle life. Here we report the computation-assisted discovery and synthesis of a high-performance solid-state electrolyte material: Na10SnP2S12, with room temperature ionic conductivity of 0.4 mS cm-1 rivalling the conductivity of the best sodium sulfide solid electrolytes to date. We also computationally investigate the variants of this compound where tin is substituted by germanium or silicon and find that the latter may achieve even higher conductivity.

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.

Design and synthesis of the superionic conductor Na10SnP2S12.

PubMed

Richards, William D; Tsujimura, Tomoyuki; Miara, Lincoln J; Wang, Yan; Kim, Jae Chul; Ong, Shyue Ping; Uechi, Ichiro; Suzuki, Naoki; Ceder, Gerbrand

2016-03-17

Sodium-ion batteries are emerging as candidates for large-scale energy storage due to their low cost and the wide variety of cathode materials available. As battery size and adoption in critical applications increases, safety concerns are resurfacing due to the inherent flammability of organic electrolytes currently in use in both lithium and sodium battery chemistries. Development of solid-state batteries with ionic electrolytes eliminates this concern, while also allowing novel device architectures and potentially improving cycle life. Here we report the computation-assisted discovery and synthesis of a high-performance solid-state electrolyte material: Na10SnP2S12, with room temperature ionic conductivity of 0.4 mS cm(-1) rivalling the conductivity of the best sodium sulfide solid electrolytes to date. We also computationally investigate the variants of this compound where tin is substituted by germanium or silicon and find that the latter may achieve even higher conductivity.

M ssbauer spectroscopy

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

Hermann, Raphael P

2017-01-01

This most comprehensive and unrivaled compendium in the field provides an up-to-date account of the chemistry of solids, nanoparticles and hybrid materials. Following a valuable introductory chapter reviewing important synthesis techniques, the handbook presents a series of contributions by about 150 international leading experts -- the "Who's Who" of solid state science. Clearly structured, in six volumes it collates the knowledge available on solid state chemistry, starting from the synthesis, and modern methods of structure determination. Understanding and measuring the physical properties of bulk solids and the theoretical basis of modern computational treatments of solids are given ample space, asmore » are such modern trends as nanoparticles, surface properties and heterogeneous catalysis. Emphasis is placed throughout not only on the design and structure of solids but also on practical applications of these novel materials in real chemical situations.« less

An advanced model framework for solid electrolyte intercalation batteries.

PubMed

Landstorfer, Manuel; Funken, Stefan; Jacob, Timo

2011-07-28

Recent developments of solid electrolytes, especially lithium ion conductors, led to all solid state batteries for various applications. In addition, mathematical models sprout for different electrode materials and battery types, but are missing for solid electrolyte cells. We present a mathematical model for ion flux in solid electrolytes, based on non-equilibrium thermodynamics and functional derivatives. Intercalated ion diffusion within the electrodes is further considered, allowing the computation of the ion concentration at the electrode/electrolyte interface. A generalized Frumkin-Butler-Volmer equation describes the kinetics of (de-)intercalation reactions and is here extended to non-blocking electrodes. Using this approach, numerical simulations were carried out to investigate the space charge region at the interface. Finally, discharge simulations were performed to study different limitations of an all solid state battery cell. This journal is © the Owner Societies 2011

Revisiting HgCl 2: A solution- and solid-state 199Hg NMR and ZORA-DFT computational study

NASA Astrophysics Data System (ADS)

Taylor, R. E.; Carver, Colin T.; Larsen, Ross E.; Dmitrenko, Olga; Bai, Shi; Dybowski, C.

2009-07-01

The 199Hg chemical-shift tensor of solid HgCl 2 was determined from spectra of polycrystalline materials, using static and magic-angle spinning (MAS) techniques at multiple spinning frequencies and field strengths. The chemical-shift tensor of solid HgCl 2 is axially symmetric ( η = 0) within experimental error. The 199Hg chemical-shift anisotropy (CSA) of HgCl 2 in a frozen solution in dimethylsulfoxide (DMSO) is significantly smaller than that of the solid, implying that the local electronic structure in the solid is different from that of the material in solution. The experimental chemical-shift results (solution and solid state) are compared with those predicted by density functional theory (DFT) calculations using the zeroth-order regular approximation (ZORA) to account for relativistic effects. 199Hg spin-lattice relaxation of HgCl 2 dissolved in DMSO is dominated by a CSA mechanism, but a second contribution to relaxation arises from ligand exchange. Relaxation in the solid state is independent of temperature, suggesting relaxation by paramagnetic impurities or defects.

Theoretical Study of Solid State Quantum Information Processing

DTIC Science & Technology

2013-08-28

0. doi: 10.1103/PhysRevB.86.035302 08/31/2012 22.00 Yu-xi Liu, Franco Nori, Xuedong Hu. Strong coupling of a spin qubit to a superconducting ...applications to current EDSR experiments on nanowire QDs, g-factor optimization of confined electrons, and spin decay measurements in DQD spin-orbit qubits ...program is to provide theoretical support to the study of solid state quantum computing, with a focus on spin qubits . Our main research thrusts have been

Advanced Materials for Quantum Computing

DTIC Science & Technology

2010-04-28

with Magnons co-PI: Leszek Malkinski w/ Postdoc Dr. Seong-Gi Min Project Name: Quantum Computing with Magnons 1. Brief Narrative: Quanta of...spinwaves called magnons can be used to exchange quantum information between solid state qubits. The project was driven by the concept of spiwave bus

Computer-Assisted Laboratory Stations.

ERIC Educational Resources Information Center

Snyder, William J., Hanyak, Michael E.

1985-01-01

Describes the advantages and features of computer-assisted laboratory stations for use in a chemical engineering program. Also describes a typical experiment at such a station: determining the response times of a solid state humidity sensor at various humidity conditions and developing an empirical model for the sensor. (JN)

USING A LIFE-CYCLE APPROACH TO ACHIEVE SUSTAINABLE MUNICIPAL SOLID WASTE MANAGEMENT STRATEGIES IN THE UNITED STATES

EPA Science Inventory

The paper discusses a computer-based decision support tool that has been developed to assist local governments in evaluating the cost and environmental performance of integrated municipal solid waste (MSW) managment systems. ongoing case studies of the tool at the local level are...

2011 NRL REVIEW

DTIC Science & Technology

2011-01-01

other mechanism ? What accelerates the solar wind? What are the near- Sun plasma properties (particle density, magnetic field)? Does the solar wind come...microstructure character iza tion, elec tronic ceramics, solid-state physics, fiber optics, electro-optics, microelectronics, fracture mechan ics...computational fluid mechanics , experi mental structural mechanics , solid me chan ics, elastic/plastic fracture mechanics , materials, finite-element

MBSSAS: A code for the computation of margules parameters and equilibrium relations in binary solid-solution aqueous-solution systems

USGS Publications Warehouse

Glynn, P.D.

1991-01-01

The computer code MBSSAS uses two-parameter Margules-type excess-free-energy of mixing equations to calculate thermodynamic equilibrium, pure-phase saturation, and stoichiometric saturation states in binary solid-solution aqueous-solution (SSAS) systems. Lippmann phase diagrams, Roozeboom diagrams, and distribution-coefficient diagrams can be constructed from the output data files, and also can be displayed by MBSSAS (on IBM-PC compatible computers). MBSSAS also will calculate accessory information, such as the location of miscibility gaps, spinodal gaps, critical-mixing points, alyotropic extrema, Henry's law solid-phase activity coefficients, and limiting distribution coefficients. Alternatively, MBSSAS can use such information (instead of the Margules, Guggenheim, or Thompson and Waldbaum excess-free-energy parameters) to calculate the appropriate excess-free-energy of mixing equation for any given SSAS system. ?? 1991.

Novel Approaches to Quantum Computation Using Solid State Qubits

DTIC Science & Technology

2007-12-31

hysteretic DC-SQUIDs, Phys. Rev. B 71, 220509(R) (2005). 18. C.-P. Yang and S. Han, Generation of Greenberger-Horne- Zeilinger entangled states with three SQUID...Horne- Zeilinger entangled states with multiple superconducting quantum interference device qubits/atoms in cavity QED, Phys. Rev. A 70, 062323 (2004

Room temperature high-fidelity holonomic single-qubit gate on a solid-state spin.

PubMed

Arroyo-Camejo, Silvia; Lazariev, Andrii; Hell, Stefan W; Balasubramanian, Gopalakrishnan

2014-09-12

At its most fundamental level, circuit-based quantum computation relies on the application of controlled phase shift operations on quantum registers. While these operations are generally compromised by noise and imperfections, quantum gates based on geometric phase shifts can provide intrinsically fault-tolerant quantum computing. Here we demonstrate the high-fidelity realization of a recently proposed fast (non-adiabatic) and universal (non-Abelian) holonomic single-qubit gate, using an individual solid-state spin qubit under ambient conditions. This fault-tolerant quantum gate provides an elegant means for achieving the fidelity threshold indispensable for implementing quantum error correction protocols. Since we employ a spin qubit associated with a nitrogen-vacancy colour centre in diamond, this system is based on integrable and scalable hardware exhibiting strong analogy to current silicon technology. This quantum gate realization is a promising step towards viable, fault-tolerant quantum computing under ambient conditions.

Integrated computational study of ultra-high heat flux cooling using cryogenic micro-solid nitrogen spray

NASA Astrophysics Data System (ADS)

Ishimoto, Jun; Oh, U.; Tan, Daisuke

2012-10-01

A new type of ultra-high heat flux cooling system using the atomized spray of cryogenic micro-solid nitrogen (SN2) particles produced by a superadiabatic two-fluid nozzle was developed and numerically investigated for application to next generation super computer processor thermal management. The fundamental characteristics of heat transfer and cooling performance of micro-solid nitrogen particulate spray impinging on a heated substrate were numerically investigated and experimentally measured by a new type of integrated computational-experimental technique. The employed Computational Fluid Dynamics (CFD) analysis based on the Euler-Lagrange model is focused on the cryogenic spray behavior of atomized particulate micro-solid nitrogen and also on its ultra-high heat flux cooling characteristics. Based on the numerically predicted performance, a new type of cryogenic spray cooling technique for application to a ultra-high heat power density device was developed. In the present integrated computation, it is clarified that the cryogenic micro-solid spray cooling characteristics are affected by several factors of the heat transfer process of micro-solid spray which impinges on heated surface as well as by atomization behavior of micro-solid particles. When micro-SN2 spraying cooling was used, an ultra-high cooling heat flux level was achieved during operation, a better cooling performance than that with liquid nitrogen (LN2) spray cooling. As micro-SN2 cooling has the advantage of direct latent heat transport which avoids the film boiling state, the ultra-short time scale heat transfer in a thin boundary layer is more possible than in LN2 spray. The present numerical prediction of the micro-SN2 spray cooling heat flux profile can reasonably reproduce the measurement results of cooling wall heat flux profiles. The application of micro-solid spray as a refrigerant for next generation computer processors is anticipated, and its ultra-high heat flux technology is expected to result in an extensive improvement in the effective cooling performance of large scale supercomputer systems.

On the predictions of the 11B solid state NMR parameters

NASA Astrophysics Data System (ADS)

Czernek, Jiří; Brus, Jiří

2016-07-01

The set of boron containing compounds has been subject to the prediction of the 11B solid state NMR spectral parameters using DFT-GIPAW methods properly treating the solid phase effects. The quantification of the differences between measured and theoretical values has been presented, which is directly applicable in structural studies involving 11B nuclei. In particular, a simple scheme has been proposed, which is expected to provide for an estimate of the 11B chemical shift within ±2.0 ppm from the experimental value. The computer program, INFOR, enabling the visualization of concomitant Euler rotations related to the tensorial transformations has been presented.

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.

The Ten Outstanding Engineering Achievements of the Past 50 Years.

ERIC Educational Resources Information Center

Hightower, George

1984-01-01

Describes the outstanding achievement in each of 10 major engineering categories. These categories include synthetic fibers, nuclear energy, computers, solid state electronics, jet aircraft, biomedical engineering, lasers, communications satellites, the United States space program, and automation and control systems. (JN)

Looking At Display Technologies

ERIC Educational Resources Information Center

Bull, Glen; Bull, Gina

2005-01-01

A projection system in a classroom with an Internet connection provides a window on the world. Until recently, projectors were expensive and difficult to maintain. Technological advances have resulted in solid-state projectors that require little maintenance and cost no more than a computer. Adding a second or third computer to a classroom…

Design and synthesis of the superionic conductor Na10SnP2S12

PubMed Central

Richards, William D.; Tsujimura, Tomoyuki; Miara, Lincoln J.; Wang, Yan; Kim, Jae Chul; Ong, Shyue Ping; Uechi, Ichiro; Suzuki, Naoki; Ceder, Gerbrand

2016-01-01

Sodium-ion batteries are emerging as candidates for large-scale energy storage due to their low cost and the wide variety of cathode materials available. As battery size and adoption in critical applications increases, safety concerns are resurfacing due to the inherent flammability of organic electrolytes currently in use in both lithium and sodium battery chemistries. Development of solid-state batteries with ionic electrolytes eliminates this concern, while also allowing novel device architectures and potentially improving cycle life. Here we report the computation-assisted discovery and synthesis of a high-performance solid-state electrolyte material: Na10SnP2S12, with room temperature ionic conductivity of 0.4 mS cm−1 rivalling the conductivity of the best sodium sulfide solid electrolytes to date. We also computationally investigate the variants of this compound where tin is substituted by germanium or silicon and find that the latter may achieve even higher conductivity. PMID:26984102

Boson Sampling with Single-Photon Fock States from a Bright Solid-State Source.

PubMed

Loredo, J C; Broome, M A; Hilaire, P; Gazzano, O; Sagnes, I; Lemaitre, A; Almeida, M P; Senellart, P; White, A G

2017-03-31

A boson-sampling device is a quantum machine expected to perform tasks intractable for a classical computer, yet requiring minimal nonclassical resources as compared to full-scale quantum computers. Photonic implementations to date employed sources based on inefficient processes that only simulate heralded single-photon statistics when strongly reducing emission probabilities. Boson sampling with only single-photon input has thus never been realized. Here, we report on a boson-sampling device operated with a bright solid-state source of single-photon Fock states with high photon-number purity: the emission from an efficient and deterministic quantum dot-micropillar system is demultiplexed into three partially indistinguishable single photons, with a single-photon purity 1-g^{(2)}(0) of 0.990±0.001, interfering in a linear optics network. Our demultiplexed source is between 1 and 2 orders of magnitude more efficient than current heralded multiphoton sources based on spontaneous parametric down-conversion, allowing us to complete the boson-sampling experiment faster than previous equivalent implementations.

Detection of pulsed neutrons with solid-state electronics

NASA Astrophysics Data System (ADS)

Chatzakis, J.; Rigakis, I.; Hassan, S. M.; Clark, E. L.; Lee, P.

2016-09-01

Measurements of the spatial and time-resolved characteristics of pulsed neutron sources require large area detection materials and fast circuitry that can process the electronic pulses readout from the active region of the detector. In this paper, we present a solid-state detector based on the nuclear activation of materials by neutrons, and the detection of the secondary particle emission of the generated radionuclides’ decay. The detector utilizes a microcontroller that communicates using a modified SPI protocol. A solid-state, pulse shaping filter follows a charge amplifier, and it is designed as an inexpensive, low-noise solution for measuring pulses measured by a digital counter. An imaging detector can also be made by using an array of these detectors. The system can communicate with an interface unit and pass an image to a personal computer.

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.

Perturbation approach for nuclear magnetic resonance solid-state quantum computation

DOE PAGES

Berman, G. P.; Kamenev, D. I.; Tsifrinovich, V. I.

2003-01-01

A dynmore » amics of a nuclear-spin quantum computer with a large number ( L = 1000 ) of qubits is considered using a perturbation approach. Small parameters are introduced and used to compute the error in an implementation of an entanglement between remote qubits, using a sequence of radio-frequency pulses. The error is computed up to the different orders of the perturbation theory and tested using exact numerical solution.« less

Teleportation of a Toffoli gate among distant solid-state qubits with quantum dots embedded in optical microcavities

PubMed Central

Hu, Shi; Cui, Wen-Xue; Wang, Dong-Yang; Bai, Cheng-Hua; Guo, Qi; Wang, Hong-Fu; Zhu, Ai-Dong; Zhang, Shou

2015-01-01

Teleportation of unitary operations can be viewed as a quantum remote control. The remote realization of robust multiqubit logic gates among distant long-lived qubit registers is a key challenge for quantum computation and quantum information processing. Here we propose a simple and deterministic scheme for teleportation of a Toffoli gate among three spatially separated electron spin qubits in optical microcavities by using local linear optical operations, an auxiliary electron spin, two circularly-polarized entangled photon pairs, photon measurements, and classical communication. We assess the feasibility of the scheme and show that the scheme can be achieved with high average fidelity under the current technology. The scheme opens promising perspectives for constructing long-distance quantum communication and quantum computation networks with solid-state qubits. PMID:26225781

Teleportation of a Toffoli gate among distant solid-state qubits with quantum dots embedded in optical microcavities.

PubMed

Hu, Shi; Cui, Wen-Xue; Wang, Dong-Yang; Bai, Cheng-Hua; Guo, Qi; Wang, Hong-Fu; Zhu, Ai-Dong; Zhang, Shou

2015-07-30

Teleportation of unitary operations can be viewed as a quantum remote control. The remote realization of robust multiqubit logic gates among distant long-lived qubit registers is a key challenge for quantum computation and quantum information processing. Here we propose a simple and deterministic scheme for teleportation of a Toffoli gate among three spatially separated electron spin qubits in optical microcavities by using local linear optical operations, an auxiliary electron spin, two circularly-polarized entangled photon pairs, photon measurements, and classical communication. We assess the feasibility of the scheme and show that the scheme can be achieved with high average fidelity under the current technology. The scheme opens promising perspectives for constructing long-distance quantum communication and quantum computation networks with solid-state qubits.

Order-disorder phase transition in the peroxidovanadium complex NH4[VO(O2)2(NH3)].

PubMed

Schwendt, Peter; Gyepes, Róbert; Chrappová, Jana; Němec, Ivan; Vaněk, Přemysl

2018-07-05

Complex NH 4 [VO(O 2 ) 2 (NH 3 )] (1) undergoes an order-disorder phase transition at T c ~258K. This transition is accompanied by change in the space group of the orthorhombic lattice and also by significant structural rearrangements of the constituent molecules, which are pertinent mostly to their NH 4 + ions and their ammonia ligands. The low-temperature solid state IR and Raman spectra of 1 were corroborated by solid-state computations that employed Gaussian functions as the basis set. Results of these computations yielded excellent agreement with experimental data. On the curves of temperature dependence of vibrational modes, the phase transition is expressed by an abrupt change of the slope above T c . Copyright © 2018 Elsevier B.V. All rights reserved.

Reliability Evaluation of Computer Systems.

DTIC Science & Technology

1981-01-01

algorithms in hardware is not restricted by the designs of particular circuits. Applications could be made in new computer architectures; one candidate...pp. 137-148, IEEE, Chicago, Illinois, September 1963. (With J.F. Wakerly ) "Design of Low-Cost General-Purpose Self- Diagnosing Computers," Proc...34 Proc., IEEE Int’l Solid-State Circuits Conference, Philadelphia, Pennsylvania, February 16-18, 1977. (With J.F. Wakerly ) "Microcomputers in the

Satellite Power Systems (SPS) concept definition study, exhibit C. Volume 6: In-depth element investigation

NASA Technical Reports Server (NTRS)

Hanley, G.

1979-01-01

Computer assisted design of a gallium arsenide solid state dc-to-RF converter with supportive fabrication data was investigated. Specific tasks performed include: computer program checkout; amplifier comparisons; computer design analysis of GaSa solar cells; and GaAs diode evaluation. Results obtained in the design and evaluation of transistors for the microwave space power system are presented.

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.

Solid harmonic wavelet scattering for predictions of molecule properties

NASA Astrophysics Data System (ADS)

Eickenberg, Michael; Exarchakis, Georgios; Hirn, Matthew; Mallat, Stéphane; Thiry, Louis

2018-06-01

We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory (DFT). Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which we compute invariant "solid harmonic scattering coefficients" that account for different types of interactions at different scales. Multilinear regressions of various physical properties of molecules are computed from these invariant coefficients. Numerical experiments show that these regressions have near state-of-the-art performance, even with relatively few training examples. Predictions over small sets of scattering coefficients can reach a DFT precision while being interpretable.

Screened hybrid density functionals for solid-state chemistry and physics.

PubMed

Janesko, Benjamin G; Henderson, Thomas M; Scuseria, Gustavo E

2009-01-21

Density functional theory incorporating hybrid exchange-correlation functionals has been extraordinarily successful in providing accurate, computationally tractable treatments of molecular properties. However, conventional hybrid functionals can be problematic for solids. Their nonlocal, Hartree-Fock-like exchange term decays slowly and incorporates unphysical features in metals and narrow-bandgap semiconductors. This article provides an overview of our group's work on designing hybrid functionals for solids. We focus on the Heyd-Scuseria-Ernzerhof screened hybrid functional [J. Chem. Phys. 2003, 118, 8207], its applications to the chemistry and physics of solids and surfaces, and our efforts to build upon its successes.

A scalable quantum computer with ions in an array of microtraps

PubMed

Cirac; Zoller

2000-04-06

Quantum computers require the storage of quantum information in a set of two-level systems (called qubits), the processing of this information using quantum gates and a means of final readout. So far, only a few systems have been identified as potentially viable quantum computer models--accurate quantum control of the coherent evolution is required in order to realize gate operations, while at the same time decoherence must be avoided. Examples include quantum optical systems (such as those utilizing trapped ions or neutral atoms, cavity quantum electrodynamics and nuclear magnetic resonance) and solid state systems (using nuclear spins, quantum dots and Josephson junctions). The most advanced candidates are the quantum optical and nuclear magnetic resonance systems, and we expect that they will allow quantum computing with about ten qubits within the next few years. This is still far from the numbers required for useful applications: for example, the factorization of a 200-digit number requires about 3,500 qubits, rising to 100,000 if error correction is implemented. Scalability of proposed quantum computer architectures to many qubits is thus of central importance. Here we propose a model for an ion trap quantum computer that combines scalability (a feature usually associated with solid state proposals) with the advantages of quantum optical systems (in particular, quantum control and long decoherence times).

Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids.

PubMed

Holmes, Sean T; Iuliucci, Robbie J; Mueller, Karl T; Dybowski, Cecil

2015-11-10

Calculations of the principal components of magnetic-shielding tensors in crystalline solids require the inclusion of the effects of lattice structure on the local electronic environment to obtain significant agreement with experimental NMR measurements. We assess periodic (GIPAW) and GIAO/symmetry-adapted cluster (SAC) models for computing magnetic-shielding tensors by calculations on a test set containing 72 insulating molecular solids, with a total of 393 principal components of chemical-shift tensors from 13C, 15N, 19F, and 31P sites. When clusters are carefully designed to represent the local solid-state environment and when periodic calculations include sufficient variability, both methods predict magnetic-shielding tensors that agree well with experimental chemical-shift values, demonstrating the correspondence of the two computational techniques. At the basis-set limit, we find that the small differences in the computed values have no statistical significance for three of the four nuclides considered. Subsequently, we explore the effects of additional DFT methods available only with the GIAO/cluster approach, particularly the use of hybrid-GGA functionals, meta-GGA functionals, and hybrid meta-GGA functionals that demonstrate improved agreement in calculations on symmetry-adapted clusters. We demonstrate that meta-GGA functionals improve computed NMR parameters over those obtained by GGA functionals in all cases, and that hybrid functionals improve computed results over the respective pure DFT functional for all nuclides except 15N.

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

Terahertz spectroscopy and computational investigation of the flufenamic acid/nicotinamide cocrystal.

PubMed

Delaney, Sean P; Korter, Timothy M

2015-04-02

Terahertz spectroscopy probes the low-frequency vibrations that are sensitive to both the intermolecular and intramolecular interactions of molecules in the solid state. Thus, terahertz spectroscopy can be a useful tool in the investigation of crystalline pharmaceutical compounds, where slight changes in the packing arrangement can modify the overall effectiveness of a drug formulation. This is especially true for cases of polymorphic systems, hydrates/solvates, and cocrystals. In this work, the cocrystal of flufenamic acid with nicotinamide was investigated using terahertz spectroscopy and solid-state density functional theory. The solid-state simulations enable understanding of the low-frequency vibrations seen in the terahertz spectra, while also providing insight into the energetics involved in the formation of the cocrystal. The comparison of the cocrystal to the pure forms of the molecular components reveals that the cocrystal has better overall binding energy, driven by increased intermolecular hydrogen bond strength and greater London dispersion forces and that the trifluoromethyl torsional potential is significantly different between the studied solids.

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.

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

Many-Body Perturbation Theory for Understanding Optical Excitations in Organic Molecules and Solids

NASA Astrophysics Data System (ADS)

Sharifzadeh, Sahar

Organic semiconductors are promising as light-weight, flexible, and strongly absorbing materials for next-generation optoelectronics. The advancement of such technologies relies on understanding the fundamental excited-state properties of organic molecules and solids, motivating the development of accurate computational approaches for this purpose. Here, I will present first-principles many-body perturbation theory (MBPT) calculations aimed at understanding the spectroscopic properties of select organic molecules and crystalline semiconductors, and improving these properties for enhanced photovoltaic performance. We show that for both gas-phase molecules and condensed-phase crystals, MBPT within the GW/BSE approximation provides quantitative accuracy of transport gaps extracted from photoemission spectroscopy and conductance measurements, as well as with measured polarization-dependent optical absorption spectra. We discuss the implications of standard approximations within GW/BSE on accuracy of these results. Additionally, we demonstrate significant exciton binding energies and charge-transfer character in the crystalline systems, which can be controlled through solid-state morphology or change of conjugation length, suggesting a new strategy for the design of optoelectronic materials. We acknowledge NSF for financial support; NERSC and Boston University for computational resources.

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.

Materials science: Chemistry and physics happily wed

NASA Astrophysics Data System (ADS)

Fiete, Gregory A.

2017-07-01

A major advance in the quantum theory of solids allows materials to be identified whose electronic states have a non-trivial topology. Such materials could have many computing and electronics applications. See Article p.298

Effect of three-body interactions on the zero-temperature equation of state of HCP solid 4He

NASA Astrophysics Data System (ADS)

Barnes, Ashleigh L.; Hinde, Robert J.

2017-03-01

Previous studies have pointed to the importance of three-body interactions in high density 4He solids. However the computational cost often makes it unfeasible to incorporate these interactions into the simulation of large systems. We report the implementation and evaluation of a computationally efficient perturbative treatment of three-body interactions in hexagonal close packed solid 4He utilizing the recently developed nonadditive three-body potential of Cencek et al. This study represents the first application of the Cencek three-body potential to condensed phase 4He systems. Ground state energies from quantum Monte Carlo simulations, with either fully incorporated or perturbatively treated three-body interactions, are calculated in systems with molar volumes ranging from 21.3 cm3/mol down to 2.5 cm3/mol. These energies are used to derive the zero-temperature equation of state for comparison against existing experimental and theoretical data. The equations of state derived from both perturbative and fully incorporated three-body interactions are found to be in very good agreement with one another, and reproduce the experimental pressure-volume data with significantly better accuracy than is obtained when only two-body interactions are considered. At molar volumes below approximately 4.0 cm3/mol, neither two-body nor three-body equations of state are able to accurately reproduce the experimental pressure-volume data, suggesting that below this molar volume four-body and higher many-body interactions are becoming important.

Quantum entanglement at ambient conditions in a macroscopic solid-state spin ensemble.

PubMed

Klimov, Paul V; Falk, Abram L; Christle, David J; Dobrovitski, Viatcheslav V; Awschalom, David D

2015-11-01

Entanglement is a key resource for quantum computers, quantum-communication networks, and high-precision sensors. Macroscopic spin ensembles have been historically important in the development of quantum algorithms for these prospective technologies and remain strong candidates for implementing them today. This strength derives from their long-lived quantum coherence, strong signal, and ability to couple collectively to external degrees of freedom. Nonetheless, preparing ensembles of genuinely entangled spin states has required high magnetic fields and cryogenic temperatures or photochemical reactions. We demonstrate that entanglement can be realized in solid-state spin ensembles at ambient conditions. We use hybrid registers comprising of electron-nuclear spin pairs that are localized at color-center defects in a commercial SiC wafer. We optically initialize 10(3) identical registers in a 40-μm(3) volume (with [Formula: see text] fidelity) and deterministically prepare them into the maximally entangled Bell states (with 0.88 ± 0.07 fidelity). To verify entanglement, we develop a register-specific quantum-state tomography protocol. The entanglement of a macroscopic solid-state spin ensemble at ambient conditions represents an important step toward practical quantum technology.

Portable, solid state, fiber optic coupled Doppler interferometer system for detonation and shock diagnostics

NASA Technical Reports Server (NTRS)

Fleming, K. J.; Crump, O. B.

1994-01-01

VISAR (Velocity Interferometer System for Any Reflector) is a specialized Doppler interferometer system that is gaining world-wide acceptance as the standard for shock phenomena analysis. The VISAR's large power and cooling requirements, and the sensitive and complex nature of the interferometer cavity have restricted the traditional system to the laboratory. This paper describes the new portable VISAR, its peripheral sensors, and the role it played in optically measuring ground shock of and underground nuclear detonation. The Solid State VISAR uses a prototype diode pumped Nd:YAG laser and solid state detectors that provide a suitcase-size system with low power requirements. A special window and sensors were developed for fiber optic coupling (1 kilometer long) to the VISAR. The system has proven itself as a reliable, easy to use instrument that is capable of field test use and rapid data reduction using only a notebook personal computer (PC).

Experimental implementation of heat-bath algorithmic cooling using solid-state nuclear magnetic resonance.

PubMed

Baugh, J; Moussa, O; Ryan, C A; Nayak, A; Laflamme, R

2005-11-24

The counter-intuitive properties of quantum mechanics have the potential to revolutionize information processing by enabling the development of efficient algorithms with no known classical counterparts. Harnessing this power requires the development of a set of building blocks, one of which is a method to initialize the set of quantum bits (qubits) to a known state. Additionally, fresh ancillary qubits must be available during the course of computation to achieve fault tolerance. In any physical system used to implement quantum computation, one must therefore be able to selectively and dynamically remove entropy from the part of the system that is to be mapped to qubits. One such method is an 'open-system' cooling protocol in which a subset of qubits can be brought into contact with an external system of large heat capacity. Theoretical efforts have led to an implementation-independent cooling procedure, namely heat-bath algorithmic cooling. These efforts have culminated with the proposal of an optimal algorithm, the partner-pairing algorithm, which was used to compute the physical limits of heat-bath algorithmic cooling. Here we report the experimental realization of multi-step cooling of a quantum system via heat-bath algorithmic cooling. The experiment was carried out using nuclear magnetic resonance of a solid-state ensemble three-qubit system. We demonstrate the repeated repolarization of a particular qubit to an effective spin-bath temperature, and alternating logical operations within the three-qubit subspace to ultimately cool a second qubit below this temperature. Demonstration of the control necessary for these operations represents an important step forward in the manipulation of solid-state nuclear magnetic resonance qubits.

Analysis of measurements for solid state laser remote lidar system

NASA Technical Reports Server (NTRS)

Amzajerdian, Farzin

1995-01-01

The merits of using lidar systems for remote measurements of various atmospheric processes such as wind, turbulence, moisture, and aerosol concentration are widely recognized. Although the lidar technology has progressed considerably over the past two decades, significant research particularly in the area of solid state lidars remains to be conducted in order to fully exploit this technology. The work performed by the UAH (University of Alabama in Huntsville) personnel under this Delivery Order concentrated on analyses of measurements required in support of solid state laser remote sensing lidar systems which are to be designed, deployed, and used to measure atmospheric processes and constituents. UAH personnel has studied and recommended to NASA/MSFC the requirements of the optical systems needed to characterize the detection devices suitable for solid state wavelengths and to evaluate various heterodyne detection schemes. The 2-micron solid state laser technology was investigated and several preliminary laser designs were developed and their performance for remote sensing of atmospheric winds and clouds from a spaceborne platform were specified. In addition to the laser source and the detector, the other critical technologies necessary for global wind measurements by a spaceborne solid state coherent lidar systems were identified to be developed and demonstrated. As part of this work, an analysis was performed to determine the atmospheric wind velocity estimation accuracy using the line-of-sight measurements of a scanning coherent lidar. Under this delivery order, a computer database of materials related to the theory, development, testing, and operation of lidar systems was developed to serve as a source of information for lidar research and development.

Simulation of an Urban Battery Bus Vehicle

DOT National Transportation Integrated Search

1979-07-01

This report describes the computer simulation of a battery-powered bus as it traverses an arbitrary mission profile of specified acceleration, roadway grade, and headwind. The battery-bus system components comprise a DC shunt motor, solid-state power...

A summary of the research program in the broad field of electronics

NASA Technical Reports Server (NTRS)

1972-01-01

Summary reports of research projects covering solid state materials, semiconductors and devices, quantum electronics, plasmas, applied electromagnetics, electrical engineering systems to include control communication, computer and power systems, biomedical engineering and mathematical biosciences.

A/C Interface: The Electronic Toolbox. Part I.

ERIC Educational Resources Information Center

Dessy, Raymond E., Ed.

1985-01-01

Discusses new solid-state transducers, arrays of nonspecific detectors, hardware and firmware computational elements, and other devices that are transforming modern analytical chemistry. Examples in which microelectroic sensors are used to solve 14 problems are included. (JN)

Finite element analysis of the effect of a non-planar solid-liquid interface on the lateral solute segregation during unidirectional solidification

NASA Technical Reports Server (NTRS)

Carlson, F. M.; Chin, L.-Y.; Fripp, A. L.; Crouch, R. K.

1982-01-01

The effect of solid-liquid interface shape on lateral solute segregation during steady-state unidirectional solidification of a binary mixture is calculated under the assumption of no convection in the liquid. A finite element technique is employed to compute the concentration field in the liquid and the lateral segregation in the solid with a curved boundary between the liquid and solid phases. The computational model is constructed assuming knowledge of the solid-liquid interface shape; no attempt is made to relate this shape to the thermal field. The influence of interface curvature on the lateral compositional variation is investigated over a range of system parameters including diffusivity, growth speed, distribution coefficient, and geometric factors of the system. In the limiting case of a slightly nonplanar interface, numerical results from the finite element technique are in good agreement with the analytical solutions of Coriell and Sekerka obtained by using linear theory. For the general case of highly non-planar interface shapes, the linear theory fails and the concentration field in the liquid as well as the lateral solute segregation in the solid can be calculated by using the finite element method.

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.

Low latency and persistent data storage

DOEpatents

Fitch, Blake G; Franceschini, Michele M; Jagmohan, Ashish; Takken, Todd

2014-11-04

Persistent data storage is provided by a computer program product that includes computer program code configured for receiving a low latency store command that includes write data. The write data is written to a first memory device that is implemented by a nonvolatile solid-state memory technology characterized by a first access speed. It is acknowledged that the write data has been successfully written to the first memory device. The write data is written to a second memory device that is implemented by a volatile memory technology. At least a portion of the data in the first memory device is written to a third memory device when a predetermined amount of data has been accumulated in the first memory device. The third memory device is implemented by a nonvolatile solid-state memory technology characterized by a second access speed that is slower than the first access speed.

The revolution in data gathering systems. [mini and microcomputers in NASA wind tunnels

NASA Technical Reports Server (NTRS)

Cambra, J. M.; Trover, W. F.

1975-01-01

This paper gives a review of the data-acquisition systems used in NASA's wind tunnels from the 1950's to the present as a basis for assessing the impact of minicomputers and microcomputers on data acquisition and processing. The operation and disadvantages of wind-tunnel data systems are summarized for the period before 1950, the early 1950's, the early and late 1960's, and the early 1970's. Some significant advances discussed include the use or development of solid-state components, minicomputer systems, large central computers, on-line data processing, autoranging DC amplifiers, MOS-FET multiplexers, MSI and LSI logic, computer-controlled programmable amplifiers, solid-state remote multiplexing, integrated circuits, and microprocessors. The distributed system currently in use with the 40-ft by 80-ft wind tunnel at Ames Research Center is described in detail. The expected employment of distributed systems and microprocessors in the next decade is noted.

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

NASA Astrophysics Data System (ADS)

Gruber, Thomas; Liao, Ke; Tsatsoulis, Theodoros; Hummel, Felix; Grüneis, Andreas

2018-04-01

Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic limit, substantially increasing the computational cost of many-electron wave-function theories. Here, we present a method that achieves thermodynamic limit results for solids and surfaces using the "gold standard" coupled cluster ansatz of quantum chemistry with unprecedented efficiency. We study the energy difference between carbon diamond and graphite crystals, adsorption energies of water on h -BN, as well as the cohesive energy of the Ne solid, demonstrating the increased efficiency and accuracy of coupled cluster theory for solids and surfaces.

Microcprocessing Computer Technician, Digital and Microprocessor Technician Program. Post-Graduate 5th Year.

ERIC Educational Resources Information Center

Carangelo, Pasquale R.; Janeczek, Anthony J.

Materials are provided for a two-semester digital and microprocessor technician postgraduate program. Prerequisites stated for the program include a background in DC and AC theory, solid state devices, basic circuit fundamentals, and basic math. A chronology of major topics and a listing of course objectives appear first. Theory outlines for each…

Toward a structure determination method for biomineral-associated protein using combined solid- state NMR and computational structure prediction.

PubMed

Masica, David L; Ash, Jason T; Ndao, Moise; Drobny, Gary P; Gray, Jeffrey J

2010-12-08

Protein-biomineral interactions are paramount to materials production in biology, including the mineral phase of hard tissue. Unfortunately, the structure of biomineral-associated proteins cannot be determined by X-ray crystallography or solution nuclear magnetic resonance (NMR). Here we report a method for determining the structure of biomineral-associated proteins. The method combines solid-state NMR (ssNMR) and ssNMR-biased computational structure prediction. In addition, the algorithm is able to identify lattice geometries most compatible with ssNMR constraints, representing a quantitative, novel method for investigating crystal-face binding specificity. We use this method to determine most of the structure of human salivary statherin interacting with the mineral phase of tooth enamel. Computation and experiment converge on an ensemble of related structures and identify preferential binding at three crystal surfaces. The work represents a significant advance toward determining structure of biomineral-adsorbed protein using experimentally biased structure prediction. This method is generally applicable to proteins that can be chemically synthesized. Copyright © 2010 Elsevier Ltd. All rights reserved.

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

Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations.

PubMed

Rakhmatullin, Aydar; Polovov, Ilya B; Maltsev, Dmitry; Allix, Mathieu; Volkovich, Vladimir; Chukin, Andrey V; Boča, Miroslav; Bessada, Catherine

2018-02-05

The structures of several fluoroscandate compounds are presented here using a characterization approach combining powder X-ray diffraction and solid-state NMR. The structure of K 5 Sc 3 F 14 was fully determined from Rietveld refinement performed on powder X-ray diffraction data. Moreover, the local structures of NaScF 4 , Li 3 ScF 6 , KSc 2 F 7 , and Na 3 ScF 6 compounds were studied in detail from solid-state 19 F and 45 Sc NMR experiments. The 45 Sc chemical shift ranges for six- and seven-coordinated scandium environments were defined. The 19 F chemical shift ranges for bridging and terminal fluorine atoms were also determined. First-principles calculations of the 19 F and 45 Sc NMR parameters were carried out using plane-wave basis sets and periodic boundary conditions (CASTEP), and the results were compared with the experimental data. A good agreement between the calculated shielding constants and experimental chemical shifts was obtained. This demonstrates the good potential of computational methods in spectroscopic assignments of solid-state 45 Sc NMR spectroscopy.

Making Connections: Power at Your Fingertips. Resources in Technology.

ERIC Educational Resources Information Center

Deal, Walter F., III

1997-01-01

Discusses inventions and innovations in battery technology. Includes information about batteries that have produced products such as cellular telephones, portable computers, and camcorders. Also describes lithium and solid state batteries and offers tips on battery safety. (JOW)

Electrical control of a solid-state flying qubit.

PubMed

Yamamoto, Michihisa; Takada, Shintaro; Bäuerle, Christopher; Watanabe, Kenta; Wieck, Andreas D; Tarucha, Seigo

2012-03-18

Solid-state approaches to quantum information technology are attractive because they are scalable. The coherent transport of quantum information over large distances is a requirement for any practical quantum computer and has been demonstrated by coupling super-conducting qubits to photons. Single electrons have also been transferred between distant quantum dots in times shorter than their spin coherence time. However, until now, there have been no demonstrations of scalable 'flying qubit' architectures-systems in which it is possible to perform quantum operations on qubits while they are being coherently transferred-in solid-state systems. These architectures allow for control over qubit separation and for non-local entanglement, which makes them more amenable to integration and scaling than static qubit approaches. Here, we report the transport and manipulation of qubits over distances of 6 µm within 40 ps, in an Aharonov-Bohm ring connected to two-channel wires that have a tunable tunnel coupling between channels. The flying qubit state is defined by the presence of a travelling electron in either channel of the wire, and can be controlled without a magnetic field. Our device has shorter quantum gates (<1 µm), longer coherence lengths (∼86 µm at 70 mK) and higher operating frequencies (∼100 GHz) than other solid-state implementations of flying qubits.

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

Bolstad, J.W.; Haarman, R.A.

The results of two transients involving the loss of a steam generator in a single-pass, steam generator, pressurized water reactor have been analyzed using a state-of-the-art, thermal-hydraulic computer code. Computed results include the formation of a steam bubble in the core while the pressurizer is solid. Calculations show that continued injection of high pressure water would have stopped the scenario. These are similar to the happenings at Three Mile Island.

Computer codes for thermal analysis of a solid rocket motor nozzle

NASA Technical Reports Server (NTRS)

Chauhan, Rajinder Singh

1988-01-01

A number of computer codes are available for performing thermal analysis of solid rocket motor nozzles. Aerotherm Chemical Equilibrium (ACE) computer program can be used to perform one-dimensional gas expansion to determine the state of the gas at each location of a nozzle. The ACE outputs can be used as input to a computer program called Momentum/Energy Integral Technique (MEIT) for predicting boundary layer development development, shear, and heating on the surface of the nozzle. The output from MEIT can be used as input to another computer program called Aerotherm Charring Material Thermal Response and Ablation Program (CMA). This program is used to calculate oblation or decomposition response of the nozzle material. A code called Failure Analysis Nonlinear Thermal and Structural Integrated Code (FANTASTIC) is also likely to be used for performing thermal analysis of solid rocket motor nozzles after the program is duly verified. A part of the verification work on FANTASTIC was done by using one and two dimension heat transfer examples with known answers. An attempt was made to prepare input for performing thermal analysis of the CCT nozzle using the FANTASTIC computer code. The CCT nozzle problem will first be solved by using ACE, MEIT, and CMA. The same problem will then be solved using FANTASTIC. These results will then be compared for verification of FANTASTIC.

Spin-based quantum computation in multielectron quantum dots

NASA Astrophysics Data System (ADS)

Hu, Xuedong; Das Sarma, S.

2001-10-01

In a quantum computer the hardware and software are intrinsically connected because the quantum Hamiltonian (or more precisely its time development) is the code that runs the computer. We demonstrate this subtle and crucial relationship by considering the example of electron-spin-based solid-state quantum computer in semiconductor quantum dots. We show that multielectron quantum dots with one valence electron in the outermost shell do not behave simply as an effective single-spin system unless special conditions are satisfied. Our work compellingly demonstrates that a delicate synergy between theory and experiment (between software and hardware) is essential for constructing a quantum computer.

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.

Experimental fault-tolerant universal quantum gates with solid-state spins under ambient conditions

PubMed Central

Rong, Xing; Geng, Jianpei; Shi, Fazhan; Liu, Ying; Xu, Kebiao; Ma, Wenchao; Kong, Fei; Jiang, Zhen; Wu, Yang; Du, Jiangfeng

2015-01-01

Quantum computation provides great speedup over its classical counterpart for certain problems. One of the key challenges for quantum computation is to realize precise control of the quantum system in the presence of noise. Control of the spin-qubits in solids with the accuracy required by fault-tolerant quantum computation under ambient conditions remains elusive. Here, we quantitatively characterize the source of noise during quantum gate operation and demonstrate strategies to suppress the effect of these. A universal set of logic gates in a nitrogen-vacancy centre in diamond are reported with an average single-qubit gate fidelity of 0.999952 and two-qubit gate fidelity of 0.992. These high control fidelities have been achieved at room temperature in naturally abundant 13C diamond via composite pulses and an optimized control method. PMID:26602456

The robot's eyes - Stereo vision system for automated scene analysis

NASA Technical Reports Server (NTRS)

Williams, D. S.

1977-01-01

Attention is given to the robot stereo vision system which maintains the image produced by solid-state detector television cameras in a dynamic random access memory called RAPID. The imaging hardware consists of sensors (two solid-state image arrays using a charge injection technique), a video-rate analog-to-digital converter, the RAPID memory, and various types of computer-controlled displays, and preprocessing equipment (for reflexive actions, processing aids, and object detection). The software is aimed at locating objects and transversibility. An object-tracking algorithm is discussed and it is noted that tracking speed is in the 50-75 pixels/s range.

Influence of the aggregate state on band structure and optical properties of C60 computed with different methods

NASA Astrophysics Data System (ADS)

Pal, Amrita; Arabnejad, Saeid; Yamashita, Koichi; Manzhos, Sergei

2018-05-01

C60 and C60 based molecules are efficient acceptors and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initio methods, those of solid C60, specifically its optical absorption properties, are not. We present a combined density functional theory-Density Functional Tight Binding (DFTB) study of the effect of solid state packing on the band structure and optical absorption of C60. The valence and conduction band edge energies of solid C60 differ on the order of 0.1 eV from single molecule frontier orbital energies. We show that calculations of optical properties using linear response time dependent-DFT(B) or the imaginary part of the dielectric constant (dipole approximation) can result in unrealistically large redshifts in the presence of intermolecular interactions compared to available experimental data. We show that optical spectra computed from the frequency-dependent real polarizability can better reproduce the effect of C60 aggregation on optical absorption, specifically with a generalized gradient approximation functional, and may be more suited to study effects of molecular aggregation.

CELSS science needs

NASA Technical Reports Server (NTRS)

Rummel, J. D.

1986-01-01

Questions and areas of study that need to be persued in order to develope a Controlled Ecological Life Support System are posed. Research topics needing attention are grouped under various leadings: ecology, genetics, plant pathology, cybernetics, chemistry, computer science, fluid dynamics, optics, and solid-state physics.

Systems Suitable for Information Professionals.

ERIC Educational Resources Information Center

Blair, John C., Jr.

1983-01-01

Describes computer operating systems applicable to microcomputers, noting hardware components, advantages and disadvantages of each system, local area networks, distributed processing, and a fully configured system. Lists of hardware components (disk drives, solid state disk emulators, input/output and memory components, and processors) and…

Computational and Experimental Investigations of the Molecular Scale Structure and Dynamics of Gologically Important Fluids and Mineral-Fluid Interfaces

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

Bowers, Geoffrey

United States Department of Energy grant DE-FG02-10ER16128, “Computational and Spectroscopic Investigations of the Molecular Scale Structure and Dynamics of Geologically Important Fluids and Mineral-Fluid Interfaces” (Geoffrey M. Bowers, P.I.) focused on developing a molecular-scale understanding of processes that occur in fluids and at solid-fluid interfaces using the combination of spectroscopic, microscopic, and diffraction studies with molecular dynamics computer modeling. The work is intimately tied to the twin proposal at Michigan State University (DOE DE-FG02-08ER15929; same title: R. James Kirkpatrick, P.I. and A. Ozgur Yazaydin, co-P.I.).

Roton Excitations and the Fluid-Solid Phase Transition in Superfluid 2D Yukawa Bosons

NASA Astrophysics Data System (ADS)

Molinelli, S.; Galli, D. E.; Reatto, L.; Motta, M.

2016-10-01

We compute several ground-state properties and the dynamical structure factor of a zero-temperature system of Bosons interacting with the 2D screened Coulomb (2D-SC) potential. We resort to the exact shadow path integral ground state (SPIGS) quantum Monte Carlo method to compute the imaginary-time correlation function of the model, and to the genetic algorithm via falsification of theories (GIFT) to retrieve the dynamical structure factor. We provide a detailed comparison of ground-state properties and collective excitations of 2D-SC and ^4He atoms. The roton energy of the 2D-SC system is an increasing function of density, and not a decreasing one as in ^4He. This result is in contrast with the view that the roton is the soft mode of the fluid-solid transition. We uncover a remarkable quasi-universality of backflow and of other properties when expressed in terms of the amount of short-range order as quantified by the height of the first peak of the static structure factor.

Synthesis, vapor growth, polymerization, and characterization of thin films of novel diacetylene derivatives of pyrrole. The use of computer modeling to predict chemical and optical properties of these diacetylenes and poly(diacetylenes)

NASA Technical Reports Server (NTRS)

Paley, M. S.; Frazier, D. O.; Abeledeyem, H.; Mcmanus, S. P.; Zutaut, S. E.

1992-01-01

In the present work two diacetylene derivatives of pyrrole which are predicted by semiempirical AM1 calculations to have very different properties, are synthesized; the polymerizability of these diacetylenes in the solid state is determined, and the results are compared to the computer predictions. Diacetylene 1 is novel in that the monomer is a liquid at room temperature; this may allow for the possibility of polymerization in the liquid state as well as the solid state. Thin poly(diacetylene) films are obtained from compound 1 by growing films of the monomer using vapor deposition and polymerizing with UV light; these films are then characterized. Interestingly, while the poly(diacetylene) from 1 does not possess good nonlinear optical properties, the monomer exhibits very good third-order effects (phase conjugation) in solution. Dilute acetone solutions of the monomer 1 give intensity-dependent refractive indices on the order of 10 exp -6 esu; these are 10 exp 6 times better than for CS2.

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.

Tunable recognition of the steroid α-face by adjacent π-electron density

PubMed Central

Friščić, T.; Lancaster, R. W.; Fábián, L.; Karamertzanis, P. G.

2010-01-01

We report a previously unknown recognition motif between the α-face of the steroid hydrocarbon backbone and π-electron-rich aromatic substrates. Our study is based on a systematic and comparative analysis of the solid-state complexation of four steroids with 24 aromatic molecules. By using the solid state as a medium for complexation, we circumvent solubility and solvent competition problems that are inherent to the liquid phase. Characterization is performed using powder and single crystal X-ray diffraction, infrared solid-state spectroscopy and is complemented by a comprehensive cocrystal structure prediction methodology that surpasses earlier computational approaches in terms of realism and complexity. Our combined experimental and theoretical approach reveals that the α⋯π stacking is of electrostatic origin and is highly dependent on the steroid backbone’s unsaturated and conjugated character. We demonstrate that the α⋯π stacking interaction can drive the assembly of molecules, in particular progesterone, into solid-state complexes without the need for additional strong interactions. It results in a marked difference in the solid-state complexation propensities of different steroids with aromatic molecules, suggesting a strong dependence of the steroid-binding affinity and even physicochemical properties on the steroid’s A-ring structure. Hence, the hydrocarbon part of the steroid is a potentially important variable in structure-activity relationships for establishing the binding and signaling properties of steroids, and in the manufacture of pharmaceutical cocrystals. PMID:20624985

Quantum entanglement at ambient conditions in a macroscopic solid-state spin ensemble

PubMed Central

Klimov, Paul V.; Falk, Abram L.; Christle, David J.; Dobrovitski, Viatcheslav V.; Awschalom, David D.

2015-01-01

Entanglement is a key resource for quantum computers, quantum-communication networks, and high-precision sensors. Macroscopic spin ensembles have been historically important in the development of quantum algorithms for these prospective technologies and remain strong candidates for implementing them today. This strength derives from their long-lived quantum coherence, strong signal, and ability to couple collectively to external degrees of freedom. Nonetheless, preparing ensembles of genuinely entangled spin states has required high magnetic fields and cryogenic temperatures or photochemical reactions. We demonstrate that entanglement can be realized in solid-state spin ensembles at ambient conditions. We use hybrid registers comprising of electron-nuclear spin pairs that are localized at color-center defects in a commercial SiC wafer. We optically initialize 103 identical registers in a 40-μm3 volume (with 0.95−0.07+0.05 fidelity) and deterministically prepare them into the maximally entangled Bell states (with 0.88 ± 0.07 fidelity). To verify entanglement, we develop a register-specific quantum-state tomography protocol. The entanglement of a macroscopic solid-state spin ensemble at ambient conditions represents an important step toward practical quantum technology. PMID:26702444

Mechanical and Thermal Properties of Dental Composites Cured with CAD/CAM Assisted Solid-State Laser

PubMed Central

De Santis, Roberto; Gloria, Antonio; Maietta, Saverio; Martorelli, Massimo; De Luca, Alessandro; Spagnuolo, Gianrico; Riccitiello, Francesco; Rengo, Sandro

2018-01-01

Over the last three decades, it has been frequently reported that the properties of dental restorative composites cured with argon laser are similar or superior to those achieved with conventional halogen and light emitting diode (LED) curing units. Whereas laser curing is not dependent on the distance between the curing unit and the material, such distance represents a drawback for conventional curing units. However, a widespread clinical application of this kind of laser remains difficult due to cost, heavy weight, and bulky size. Recently, with regard to the radiation in the blue region of the spectrum, powerful solid-state lasers have been commercialized. In the current research, CAD (computer-aided design)/CAM (computer-aided manufacturing) assisted solid-state lasers were employed for curing of different dental restorative composites consisting of micro- and nanoparticle-reinforced materials based on acrylic resins. Commercial LED curing units were used as a control. Temperature rise during the photopolymerisation process and bending properties were measured. By providing similar light energy dose, no significant difference in temperature rise was observed when the two light sources provided similar intensity. In addition, after 7 days since curing, bending properties of composites cured with laser and LED were similar. The results suggested that this kind of laser would be suitable for curing dental composites, and the curing process does not suffer from the tip-to-tooth distance. PMID:29584683

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.

Nonvolatile Ionic Two-Terminal Memory Device

NASA Technical Reports Server (NTRS)

Williams, Roger M.

1990-01-01

Conceptual solid-state memory device nonvolatile and erasable and has only two terminals. Proposed device based on two effects: thermal phase transition and reversible intercalation of ions. Transfer of sodium ions between source of ions and electrical switching element increases or decreases electrical conductance of element, turning switch "on" or "off". Used in digital computers and neural-network computers. In neural networks, many small, densely packed switches function as erasable, nonvolatile synaptic elements.

Comparison of Solid State Inverters for AC Induction Motor Traction Propulsion Systems

DOT National Transportation Integrated Search

1980-12-01

This report is one of a series concerned with the application of ac machines as traction motors for railroad motive power. It presents results of a laboratory evaluation and computer analysis of different inverter systems. Three inverter systems, sin...

QUARTERLY PROGRESS REPORT NO. 83,

DTIC Science & Technology

Topics included are: microwave spectroscopy; radio astronomy; solid-state microwave electronics; optical and infrared spectroscopy; physical electronics and surface physics; physical acoustics; plasma physics; gaseous electronics; plasmas and controlled nuclear fusion ; energy conversion research; statistical communication theory; linguistics; cognitive information processing; communications biophysics; neurophysiology; computation research.

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.

Detection of X-ray photons by solution-processed organic-inorganic perovskites

PubMed Central

Yakunin, Sergii; Sytnyk, Mykhailo; Kriegner, Dominik; Shrestha, Shreetu; Richter, Moses; Matt, Gebhard J.; Azimi, Hamed; Brabec, Christoph J.; Stangl, Julian; Kovalenko, Maksym V.; Heiss, Wolfgang

2017-01-01

The evolution of real-time medical diagnostic tools such as angiography and computer tomography from radiography based on photographic plates was enabled by the development of integrated solid-state X-ray photon detectors, based on conventional solid-state semiconductors. Recently, for optoelectronic devices operating in the visible and near infrared spectral regions, solution-processed organic and inorganic semiconductors have also attracted immense attention. Here we demonstrate a possibility to use such inexpensive semiconductors for sensitive detection of X-ray photons by direct photon-to-current conversion. In particular, methylammonium lead iodide perovskite (CH3NH3PbI3) offers a compelling combination of fast photoresponse and a high absorption cross-section for X-rays, owing to the heavy Pb and I atoms. Solution processed photodiodes as well as photoconductors are presented, exhibiting high values of X-ray sensitivity (up to 25 µC mGyair-1 cm-3) and responsivity (1.9×104 carriers/photon), which are commensurate with those obtained by the current solid-state technology. PMID:28553368

Corneal reshaping using a pulsed UV solid-state laser

NASA Astrophysics Data System (ADS)

Ren, Qiushi; Simon, Gabriel; Parel, Jean-Marie A.; Shen, Jin-Hui; Takesue, Yoshiko

1993-06-01

Replacing the gas ArF (193 nm) excimer laser with a solid state laser source in the far-UV spectrum region would eliminate the hazards of a gas laser and would reduce its size which is desirable for photo-refractive keratectomy (PRK). In this study, we investigated corneal reshaping using a frequency-quintupled (213 nm) pulsed (10 ns) Nd:YAG laser coupled to a computer-controlled optical scanning delivery system. Corneal topographic measurements showed myopic corrections ranging from 2.3 to 6.1 diopters. Post-operative examination with the slit-lamp and operating microscope demonstrated a smoothly ablated surface without corneal haze. Histological results showed a smoothly sloping surface without recognizable steps. The surface quality and cellular effects were similar to that of previously described excimer PRK. Our study demonstrated that a UV solid state laser coupled to an optical scanning delivery system is capable of reshaping the corneal surface with the advantage of producing customized, aspheric corrections without corneal haze which may improve the quality of vision following PRK.

Excitation of high-radial-order Laguerre-Gaussian modes in a solid-state laser using a lower-loss digitally controlled amplitude mask

NASA Astrophysics Data System (ADS)

Bell, T.; Hasnaoui, A.; Ait-Ameur, K.; Ngcobo, S.

2017-10-01

In this paper we experimentally demonstrate selective excitation of high-radial-order Laguerre-Gaussian (LG p or LG{}p,0) modes with radial order p = 1-4 and azimuthal order l = 0 using a diode-pump solid-state laser (DPSSL) that is digitally controlled by a spatial light modulator (SLM). We encoded an amplitude mask containing p-absorbing rings, of various incompleteness (segmented) on grey-scale computer-generated digital holograms, and displayed them on an SLM which acted as an end mirror of the diode-pumped solid-state digital laser. The various incomplete (α) p-absorbing rings were digitally encoded to match the zero-intensity nulls of the desired LG p mode. We show that the creation of LG p , for p = 1 to p = 4, only requires an incomplete circular p-absorbing ring that has a completeness of ≈37.5%, giving the DPSSL resonator a lower pump threshold power while maintaining the same laser characteristics (such as beam propagation properties).

Design and performance of a vacuum-bottle solid-state calorimeter

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

Bracken, D.S.; Biddle, R.; Cech, R.

1997-11-01

EG and G Mound Applied Technologies calorimetry personnel have developed a small, thermos-bottle solid-state calorimeter, which is now undergoing performance testing at Los Alamos National Laboratory. The thermos-bottle solid-state calorimeter is an evaluation prototype for characterizing the heat output of small heat standards and other homogeneous heat sources. The current maximum sample size is 3.5 in. long with a diameter of 0.8 in. The overall size of the thermos bottle and thermoelectric cooling device is 9.25 in. high by 3.75 in. diameter and less than 3 lb. Coupling this unit with compact electronics and a laptop computer makes this calorimetermore » easily hand carried by a single individual. This compactness was achieved by servo controlling the reference temperature below room temperature and replacing the water bath used in conventional calorimeter design with the thermos-bottle insulator. Other design features will also be discussed. The performance of the calorimeter will be presented.« less

Flow Mapping in a Gas-Solid Riser via Computer Automated Radioactive Particle Tracking (CARPT)

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

Muthanna Al-Dahhan; Milorad P. Dudukovic; Satish Bhusarapu

2005-06-04

Statement of the Problem: Developing and disseminating a general and experimentally validated model for turbulent multiphase fluid dynamics suitable for engineering design purposes in industrial scale applications of riser reactors and pneumatic conveying, require collecting reliable data on solids trajectories, velocities ? averaged and instantaneous, solids holdup distribution and solids fluxes in the riser as a function of operating conditions. Such data are currently not available on the same system. Multiphase Fluid Dynamics Research Consortium (MFDRC) was established to address these issues on a chosen example of circulating fluidized bed (CFB) reactor, which is widely used in petroleum and chemicalmore » industry including coal combustion. This project addresses the problem of lacking reliable data to advance CFB technology. Project Objectives: The objective of this project is to advance the understanding of the solids flow pattern and mixing in a well-developed flow region of a gas-solid riser, operated at different gas flow rates and solids loading using the state-of-the-art non-intrusive measurements. This work creates an insight and reliable database for local solids fluid-dynamic quantities in a pilot-plant scale CFB, which can then be used to validate/develop phenomenological models for the riser. This study also attempts to provide benchmark data for validation of Computational Fluid Dynamic (CFD) codes and their current closures. Technical Approach: Non-Invasive Computer Automated Radioactive Particle Tracking (CARPT) technique provides complete Eulerian solids flow field (time average velocity map and various turbulence parameters such as the Reynolds stresses, turbulent kinetic energy, and eddy diffusivities). It also gives directly the Lagrangian information of solids flow and yields the true solids residence time distribution (RTD). Another radiation based technique, Computed Tomography (CT) yields detailed time averaged local holdup profiles at various planes. Together, these two techniques can provide the needed local solids flow dynamic information for the same setup under identical operating conditions, and the data obtained can be used as a benchmark for development, and refinement of the appropriate riser models. For the above reasons these two techniques were implemented in this study on a fully developed section of the riser. To derive the global mixing information in the riser, accurate solids RTD is needed and was obtained by monitoring the entry and exit of a single radioactive tracer. Other global parameters such as Cycle Time Distribution (CTD), overall solids holdup in the riser, solids recycle percentage at the bottom section of the riser were evaluated from different solids travel time distributions. Besides, to measure accurately and in-situ the overall solids mass flux, a novel method was applied.« less

Universal non-adiabatic holonomic quantum computation in decoherence-free subspaces with quantum dots inside a cavity

NASA Astrophysics Data System (ADS)

Liu, Jun; Dong, Ping; Zhou, Jian; Cao, Zhuo-Liang

2017-05-01

A scheme for implementing the non-adiabatic holonomic quantum computation in decoherence-free subspaces is proposed with the interactions between a microcavity and quantum dots. A universal set of quantum gates can be constructed on the encoded logical qubits with high fidelities. The current scheme can suppress both local and collective noises, which is very important for achieving universal quantum computation. Discussions about the gate fidelities with the experimental parameters show that our schemes can be implemented in current experimental technology. Therefore, our scenario offers a method for universal and robust solid-state quantum computation.

Simulation of ceramic materials relevant for nuclear waste management: Case of La1-xEuxPO4 solid solution

NASA Astrophysics Data System (ADS)

Kowalski, Piotr M.; Ji, Yaqi; Li, Yan; Arinicheva, Yulia; Beridze, George; Neumeier, Stefan; Bukaemskiy, Andrey; Bosbach, Dirk

2017-02-01

Using powerful computational resources and state-of-the-art methods of computational chemistry we contribute to the research on novel nuclear waste forms by providing atomic scale description of processes that govern the structural incorporation and the interactions of radionuclides in host materials. Here we present various results of combined computational and experimental studies on La1-xEuxPO4 monazite-type solid solution. We discuss the performance of DFT + U method with the Hubbard U parameter value derived ab initio, and the derivation of various structural, thermodynamic and radiation-damage related properties. We show a correlation between the cation displacement probabilities and the solubility data, indicating that the binding of cations is the driving factor behind both processes. The combined atomistic modeling and experimental studies result in a superior characterization of the investigated material.

Production and characterization of pure cryogenic inertial fusion targets

NASA Astrophysics Data System (ADS)

Boyd, B. A.; Kamerman, G. W.

An experimental cryogenic inertial fusion target generator and two optical techniques for automated target inspection are described. The generator produces 100 microns diameter solid hydrogen spheres at a rate compatible with fueling requirements of conceptual inertial fusion power plants. A jet of liquified hydrogen is disrupted into droplets by an ultrasonically excited nozzle. The droplets solidify into microspheres while falling through a chamber maintained below the hydrogen triple point pressure. Stable operation of the generator has been demonstrated for up to three hours. The optical inspection techniques are computer aided photomicrography and coarse diffraction pattern analysis (CDPA). The photomicrography system uses a conventional microscope coupled to a computer by a solid state camera and digital image memory. The computer enhances the stored image and performs feature extraction to determine pellet parameters. The CDPA technique uses Fourier transform optics and a special detector array to perform optical processing of a target image.

Porous Molecular Solids and Liquids

PubMed Central

2017-01-01

Until recently, porous molecular solids were isolated curiosities with properties that were eclipsed by porous frameworks, such as metal–organic frameworks. Now molecules have emerged as a functional materials platform that can have high levels of porosity, good chemical stability, and, uniquely, solution processability. The lack of intermolecular bonding in these materials has also led to new, counterintuitive states of matter, such as porous liquids. Our ability to design these materials has improved significantly due to advances in computational prediction methods. PMID:28691065

Corrigendum to “The Schwarz alternating method in solid mechanics” [Comput. Methods Appl. Mech. Engrg. 319 (2017) 19–51

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

Mota, Alejandro; Tezaur, Irina; Alleman, Coleman

This corrigendum clarifies the conditions under which the proof of convergence of Theorem 1 from the original article is valid. We erroneously stated as one of the conditions for the Schwarz alternating method to converge that the energy functional be strictly convex for the solid mechanics problem. Finally, we have relaxed that assumption and changed the corresponding parts of the text. None of the results or other parts of the original article are affected.

Corrigendum to “The Schwarz alternating method in solid mechanics” [Comput. Methods Appl. Mech. Engrg. 319 (2017) 19–51

DOE PAGES

Mota, Alejandro; Tezaur, Irina; Alleman, Coleman

2017-12-06

This corrigendum clarifies the conditions under which the proof of convergence of Theorem 1 from the original article is valid. We erroneously stated as one of the conditions for the Schwarz alternating method to converge that the energy functional be strictly convex for the solid mechanics problem. Finally, we have relaxed that assumption and changed the corresponding parts of the text. None of the results or other parts of the original article are affected.

Physical stabilization of low-molecular-weight amorphous drugs in the solid state: a material science approach.

PubMed

Qi, Sheng; McAuley, William J; Yang, Ziyi; Tipduangta, Pratchaya

2014-07-01

Use of the amorphous state is considered to be one of the most effective approaches for improving the dissolution and subsequent oral bioavailability of poorly water-soluble drugs. However as the amorphous state has much higher physical instability in comparison with its crystalline counterpart, stabilization of amorphous drugs in a solid-dosage form presents a major challenge to formulators. The currently used approaches for stabilizing amorphous drug are discussed in this article with respect to their preparation, mechanism of stabilization and limitations. In order to realize the potential of amorphous formulations, significant efforts are required to enable the prediction of formulation performance. This will facilitate the development of computational tools that can inform a rapid and rational formulation development process for amorphous drugs.

Majorana Fermions in Particle Physics, Solid State and Quantum Information

NASA Astrophysics Data System (ADS)

Borsten, L.; Duff, M. J.

This review is based on lectures given by M. J. Duff summarising the far reaching contributions of Ettore Majorana to fundamental physics, with special focus on Majorana fermions in all their guises. The theoretical discovery of the eponymous fcrmion in 1937 has since had profound implications for particlc physics, solid state and quantum computation. The breadth of these disciplines is testimony to Majorana's genius, which continues to permeate physics today. These lectures offer a whistle-stop tour through some limited subset of the key ideas. In addition to touching on these various applications, we will draw out some fascinating relations connecting the normed division algebras R, ℂ, H, O to spinors, trialities. K-theory and the classification of stable topological states of symmetry-protected gapped free-fermion systems.

Computational understanding of Li-ion batteries

NASA Astrophysics Data System (ADS)

Urban, Alexander; Seo, Dong-Hwa; Ceder, Gerbrand

2016-03-01

Over the last two decades, computational methods have made tremendous advances, and today many key properties of lithium-ion batteries can be accurately predicted by first principles calculations. For this reason, computations have become a cornerstone of battery-related research by providing insight into fundamental processes that are not otherwise accessible, such as ionic diffusion mechanisms and electronic structure effects, as well as a quantitative comparison with experimental results. The aim of this review is to provide an overview of state-of-the-art ab initio approaches for the modelling of battery materials. We consider techniques for the computation of equilibrium cell voltages, 0-Kelvin and finite-temperature voltage profiles, ionic mobility and thermal and electrolyte stability. The strengths and weaknesses of different electronic structure methods, such as DFT+U and hybrid functionals, are discussed in the context of voltage and phase diagram predictions, and we review the merits of lattice models for the evaluation of finite-temperature thermodynamics and kinetics. With such a complete set of methods at hand, first principles calculations of ordered, crystalline solids, i.e., of most electrode materials and solid electrolytes, have become reliable and quantitative. However, the description of molecular materials and disordered or amorphous phases remains an important challenge. We highlight recent exciting progress in this area, especially regarding the modelling of organic electrolytes and solid-electrolyte interfaces.

C sbnd H…F hydrogen bonds as the organising force in F-substituted α-phenyl cinnamic acid aggregates studied by the combination of FTIR spectroscopy and computations

NASA Astrophysics Data System (ADS)

Tolnai, B.; Kiss, J. T.; Felföldi, K.; Pálinkó, I.

2009-04-01

Various F-substituted E-2,3-diphenyl propenoic acid molecules were synthesised and their aggregation behaviour was studied by experimental (FT-IR spectroscopy) and computational (semiempirical and DFT) methods. Experimental approach embraced the identification of potential hydrogen bonding sites through finding the relevant IR bands and monitoring their shifts upon increasing the acid concentration and on going to the solid state. It was found that fluorine engaged in C sbnd H…F hydrogen bonding easily, where the carbon atom could be of any kind available in the molecule (aromatic, aliphatic or olefinic). Shifts were found even in moderately concentrated solutions and in the solid state too. Hydrogen bonding sites could be assigned and relevant aggregate models could be built. Molecular modelling allowed obtaining good estimates for hydrogen bond lengths and angles and visualisation of the geometric arrangements even of extended networks also became feasible.

Protecting solid-state spins from a strongly coupled environment

NASA Astrophysics Data System (ADS)

Chen, Mo; Calvin Sun, Won Kyu; Saha, Kasturi; Jaskula, Jean-Christophe; Cappellaro, Paola

2018-06-01

Quantum memories are critical for solid-state quantum computing devices and a good quantum memory requires both long storage time and fast read/write operations. A promising system is the nitrogen-vacancy (NV) center in diamond, where the NV electronic spin serves as the computing qubit and a nearby nuclear spin as the memory qubit. Previous works used remote, weakly coupled 13C nuclear spins, trading read/write speed for long storage time. Here we focus instead on the intrinsic strongly coupled 14N nuclear spin. We first quantitatively understand its decoherence mechanism, identifying as its source the electronic spin that acts as a quantum fluctuator. We then propose a scheme to protect the quantum memory from the fluctuating noise by applying dynamical decoupling on the environment itself. We demonstrate a factor of 3 enhancement of the storage time in a proof-of-principle experiment, showing the potential for a quantum memory that combines fast operation with long coherence time.

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.

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.

Model description document for a computer program for the emulation/simulation of a space station environmental control and life support system (ESCM)

NASA Technical Reports Server (NTRS)

Yanosy, James L.

1988-01-01

Emulation/Simulation Computer Model (ESCM) computes the transient performance of a Space Station air revitalization subsystem with carbon dioxide removal provided by a solid amine water desorbed subsystem called SAWD. This manual describes the mathematical modeling and equations used in the ESCM. For the system as a whole and for each individual component, the fundamental physical and chemical laws which govern their operations are presented. Assumptions are stated, and when necessary, data is presented to support empirically developed relationships.

Time averaging of NMR chemical shifts in the MLF peptide in the solid state.

PubMed

De Gortari, Itzam; Portella, Guillem; Salvatella, Xavier; Bajaj, Vikram S; van der Wel, Patrick C A; Yates, Jonathan R; Segall, Matthew D; Pickard, Chris J; Payne, Mike C; Vendruscolo, Michele

2010-05-05

Since experimental measurements of NMR chemical shifts provide time and ensemble averaged values, we investigated how these effects should be included when chemical shifts are computed using density functional theory (DFT). We measured the chemical shifts of the N-formyl-L-methionyl-L-leucyl-L-phenylalanine-OMe (MLF) peptide in the solid state, and then used the X-ray structure to calculate the (13)C chemical shifts using the gauge including projector augmented wave (GIPAW) method, which accounts for the periodic nature of the crystal structure, obtaining an overall accuracy of 4.2 ppm. In order to understand the origin of the difference between experimental and calculated chemical shifts, we carried out first-principles molecular dynamics simulations to characterize the molecular motion of the MLF peptide on the picosecond time scale. We found that (13)C chemical shifts experience very rapid fluctuations of more than 20 ppm that are averaged out over less than 200 fs. Taking account of these fluctuations in the calculation of the chemical shifts resulted in an accuracy of 3.3 ppm. To investigate the effects of averaging over longer time scales we sampled the rotameric states populated by the MLF peptides in the solid state by performing a total of 5 micros classical molecular dynamics simulations. By averaging the chemical shifts over these rotameric states, we increased the accuracy of the chemical shift calculations to 3.0 ppm, with less than 1 ppm error in 10 out of 22 cases. These results suggests that better DFT-based predictions of chemical shifts of peptides and proteins will be achieved by developing improved computational strategies capable of taking into account the averaging process up to the millisecond time scale on which the chemical shift measurements report.

Measurement of the entanglement of two superconducting qubits via state tomography.

PubMed

Steffen, Matthias; Ansmann, M; Bialczak, Radoslaw C; Katz, N; Lucero, Erik; McDermott, R; Neeley, Matthew; Weig, E M; Cleland, A N; Martinis, John M

2006-09-08

Demonstration of quantum entanglement, a key resource in quantum computation arising from a nonclassical correlation of states, requires complete measurement of all states in varying bases. By using simultaneous measurement and state tomography, we demonstrated entanglement between two solid-state qubits. Single qubit operations and capacitive coupling between two super-conducting phase qubits were used to generate a Bell-type state. Full two-qubit tomography yielded a density matrix showing an entangled state with fidelity up to 87%. Our results demonstrate a high degree of unitary control of the system, indicating that larger implementations are within reach.

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.

Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations

NASA Astrophysics Data System (ADS)

Varini, Nicola; Ceresoli, Davide; Martin-Samos, Layla; Girotto, Ivan; Cavazzoni, Carlo

2013-08-01

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems where periodicity and symmetry play a crucial role in reducing the computational workload. With growing compute power capability and the development of improved DFT methods, the range of potential applications is now including other scientific areas such as Chemistry and Biology. However, cross disciplinary combinations of traditional Solid-State Physics, Chemistry and Biology drastically improve the system complexity while reducing the degree of periodicity and symmetry. Large simulation cells containing of hundreds or even thousands of atoms are needed to model these kind of physical systems. The treatment of those systems still remains a computational challenge even with modern supercomputers. In this paper we describe our work to improve the scalability of Quantum ESPRESSO (Giannozzi et al., 2009 [3]) for treating very large cells and huge numbers of electrons. To this end we have introduced an extra level of parallelism, over electronic bands, in three kernels for solving computationally expensive problems: the Sternheimer equation solver (Nuclear Magnetic Resonance, package QE-GIPAW), the Fock operator builder (electronic ground-state, package PWscf) and most of the Car-Parrinello routines (Car-Parrinello dynamics, package CP). Final benchmarks show our success in computing the Nuclear Magnetic Response (NMR) chemical shift of a large biological assembly, the electronic structure of defected amorphous silica with hybrid exchange-correlation functionals and the equilibrium atomic structure of height Porphyrins anchored to a Carbon Nanotube, on many thousands of CPU cores.

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.

Platinum CCC-NHC benzimidazolyl pincer complexes: synthesis, characterization, photostability, and theoretical investigation of a blue-green emitter.

PubMed

Huckaba, Aron J; Cao, Bei; Hollis, T Keith; Valle, Henry U; Kelly, John T; Hammer, Nathan I; Oliver, Allen G; Webster, Charles Edwin

2013-06-28

The recently reported metallation/transmetallation route for the synthesis of CCC-bis(NHC) pincer ligand architectures was extended to 1,3-bis(3'-(trimethylsilylmethyl)-benzimidizol-1'-yl)benzene. The precursor was metallated with Zr(NMe2)4 and transmetallated to Pt using [Pt(COD)Cl2]. This Pt complex was found to resist photobleaching under UV irradiation in ambient conditions. Density functional theory (DFT) computations were used to generate the emission spectrum of the complex and reveal that this spectrum is the result of a transition from the triplet excited state (T1) to the ground state (S0). The Pt complex's molecular structure was determined by X-ray crystallography. The UV-vis absorption and emission spectra in solution and the solid-state emission spectra are reported. The solid-state photostability data and the radiative lifetime is also reported.

State-of-the-art review of computational fluid dynamics modeling for fluid-solids systems

NASA Astrophysics Data System (ADS)

Lyczkowski, R. W.; Bouillard, J. X.; Ding, J.; Chang, S. L.; Burge, S. W.

1994-05-01

As the result of 15 years of research (50 staff years of effort) Argonne National Laboratory (ANL), through its involvement in fluidized-bed combustion, magnetohydrodynamics, and a variety of environmental programs, has produced extensive computational fluid dynamics (CFD) software and models to predict the multiphase hydrodynamic and reactive behavior of fluid-solids motions and interactions in complex fluidized-bed reactors (FBR's) and slurry systems. This has resulted in the FLUFIX, IRF, and SLUFIX computer programs. These programs are based on fluid-solids hydrodynamic models and can predict information important to the designer of atmospheric or pressurized bubbling and circulating FBR, fluid catalytic cracking (FCC) and slurry units to guarantee optimum efficiency with minimum release of pollutants into the environment. This latter issue will become of paramount importance with the enactment of the Clean Air Act Amendment (CAAA) of 1995. Solids motion is also the key to understanding erosion processes. Erosion rates in FBR's and pneumatic and slurry components are computed by ANL's EROSION code to predict the potential metal wastage of FBR walls, intervals, feed distributors, and cyclones. Only the FLUFIX and IRF codes will be reviewed in the paper together with highlights of the validations because of length limitations. It is envisioned that one day, these codes with user-friendly pre- and post-processor software and tailored for massively parallel multiprocessor shared memory computational platforms will be used by industry and researchers to assist in reducing and/or eliminating the environmental and economic barriers which limit full consideration of coal, shale, and biomass as energy sources; to retain energy security; and to remediate waste and ecological problems.

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.

Myelography Iodinated Contrast Media. 2. Conformational Versatility of Iopamidol in the Solid State.

PubMed

Bellich, Barbara; Di Fonzo, Silvia; Tavagnacco, Letizia; Paolantoni, Marco; Masciovecchio, Claudio; Bertolotti, Federica; Giannini, Giovanna; De Zorzi, Rita; Geremia, Silvano; Maiocchi, Alessandro; Uggeri, Fulvio; Masciocchi, Norberto; Cesàro, Attilio

2017-02-06

The phenomenon of polymorphism is of great relevance in pharmaceutics, since different polymorphs have different physicochemical properties, e.g., solubility, hence, bioavailability. Coupling diffractometric and spectroscopic experiments with thermodynamic analysis and computational work opens to a methodological approach which provides information on both structure and dynamics in the solid as well as in solution. The present work reports on the conformational changes in crystalline iopamidol, which is characterized by atropisomerism, a phenomenon that influences both the solution properties and the distinct crystal phases. The conformation of iopamidol is discussed for three different crystal phases. In the anhydrous and monohydrate crystal forms, iopamidol molecules display a syn conformation of the long branches stemming out from the triiodobenzene ring, while in the pentahydrate phase the anti conformation is found. IR and Raman spectroscopic studies carried out on the three crystal forms, jointly with quantum chemical computations, revealed that the markedly different spectral features can be specifically attributed to the different molecular conformations. Our results on the conformational versatility of iopamidol in different crystalline phases, linking structural and spectroscopic evidence for the solution state and the solid forms, provide a definite protocol for grasping the signals that can be taken as conformational markers. This is the first step for understanding the crystallization mechanism occurring in supersaturated solution of iopamidol molecules.

A parametric analysis of waves propagating in a porous solid saturated by a three-phase fluid.

PubMed

Santos, Juan E; Savioli, Gabriela B

2015-11-01

This paper presents an analysis of a model for the propagation of waves in a poroelastic solid saturated by a three-phase viscous, compressible fluid. The constitutive relations and the equations of motion are stated first. Then a plane wave analysis determines the phase velocities and attenuation coefficients of the four compressional waves and one shear wave that propagate in this type of medium. A procedure to compute the elastic constants in the constitutive relations is defined next. Assuming the knowledge of the shear modulus of the dry matrix, the other elastic constants in the stress-strain relations are determined by employing ideal gedanken experiments generalizing those of Biot's theory for single-phase fluids. These experiments yield expressions for the elastic constants in terms of the properties of the individual solid and fluids phases. Finally the phase velocities and attenuation coefficients of all waves are computed for a sample of Berea sandstone saturated by oil, gas, and water.

Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams

NASA Astrophysics Data System (ADS)

Schieber, Natalie P.; Dybeck, Eric C.; Shirts, Michael R.

2018-04-01

Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of semiconductors. Predicting the most stable crystalline form at a given temperature and pressure requires determining the crystalline form with the lowest relative Gibbs free energy. Effective computational prediction of the most stable polymorph could save significant time and effort in the design of novel molecular crystalline solids or predict their behavior under new conditions. In this study, we introduce a new approach using multistate reweighting to address the problem of determining solid-solid phase diagrams and apply this approach to the phase diagram of solid benzene. For this approach, we perform sampling at a selection of temperature and pressure states in the region of interest. We use multistate reweighting methods to determine the reduced free energy differences between T and P states within a given polymorph and validate this phase diagram using several measures. The relative stability of the polymorphs at the sampled states can be successively interpolated from these points to create the phase diagram by combining these reduced free energy differences with a reference Gibbs free energy difference between polymorphs. The method also allows for straightforward estimation of uncertainties in the phase boundary. We also find that when properly implemented, multistate reweighting for phase diagram determination scales better with the size of the system than previously estimated.

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

Do, Hainam, E-mail: h.do@nottingham.ac.uk, E-mail: richard.wheatley@nottingham.ac.uk; Wheatley, Richard J., E-mail: h.do@nottingham.ac.uk, E-mail: richard.wheatley@nottingham.ac.uk

A robust and model free Monte Carlo simulation method is proposed to address the challenge in computing the classical density of states and partition function of solids. Starting from the minimum configurational energy, the algorithm partitions the entire energy range in the increasing energy direction (“upward”) into subdivisions whose integrated density of states is known. When combined with the density of states computed from the “downward” energy partitioning approach [H. Do, J. D. Hirst, and R. J. Wheatley, J. Chem. Phys. 135, 174105 (2011)], the equilibrium thermodynamic properties can be evaluated at any temperature and in any phase. The methodmore » is illustrated in the context of the Lennard-Jones system and can readily be extended to other molecular systems and clusters for which the structures are known.« less

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.

Investigation of the asymptotic state of rotating turbulence using large-eddy simulation

NASA Technical Reports Server (NTRS)

Squires, Kyle D.; Chasnov, Jeffrey R.; Mansour, Nagi N.; Cambon, Claude

1993-01-01

Study of turbulent flows in rotating reference frames has long been an area of considerable scientific and engineering interest. Because of its importance, the subject of turbulence in rotating reference frames has motivated over the years a large number of theoretical, experimental, and computational studies. The bulk of these previous works has served to demonstrate that the effect of system rotation on turbulence is subtle and remains exceedingly difficult to predict. A rotating flow of particular interest in many studies, including the present work, is examination of the effect of solid-body rotation on an initially isotropic turbulent flow. One of the principal reasons for the interest in this flow is that it represents the most basic turbulent flow whose structure is altered by system rotation but without the complicating effects introduced by mean strains or flow inhomogeneities. The assumption of statistical homogeneity considerably simplifies analysis and computation. The principal objective of the present study has been to examine the asymptotic state of solid-body rotation applied to an initially isotropic, high Reynolds number turbulent flow. Of particular interest has been to determine the degree of two-dimensionalization and the existence of asymptotic self-similar states in homogeneous rotating turbulence.

An added-mass partition algorithm for fluid–structure interactions of compressible fluids and nonlinear solids

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

Banks, J.W., E-mail: banksj3@rpi.edu; Henshaw, W.D., E-mail: henshw@rpi.edu; Kapila, A.K., E-mail: kapila@rpi.edu

We describe an added-mass partitioned (AMP) algorithm for solving fluid–structure interaction (FSI) problems involving inviscid compressible fluids interacting with nonlinear solids that undergo large rotations and displacements. The computational approach is a mixed Eulerian–Lagrangian scheme that makes use of deforming composite grids (DCG) to treat large changes in the geometry in an accurate, flexible, and robust manner. The current work extends the AMP algorithm developed in Banks et al. [1] for linearly elasticity to the case of nonlinear solids. To ensure stability for the case of light solids, the new AMP algorithm embeds an approximate solution of a nonlinear fluid–solidmore » Riemann (FSR) problem into the interface treatment. The solution to the FSR problem is derived and shown to be of a similar form to that derived for linear solids: the state on the interface being fundamentally an impedance-weighted average of the fluid and solid states. Numerical simulations demonstrate that the AMP algorithm is stable even for light solids when added-mass effects are large. The accuracy and stability of the AMP scheme is verified by comparison to an exact solution using the method of analytical solutions and to a semi-analytical solution that is obtained for a rotating solid disk immersed in a fluid. The scheme is applied to the simulation of a planar shock impacting a light elliptical-shaped solid, and comparisons are made between solutions of the FSI problem for a neo-Hookean solid, a linearly elastic solid, and a rigid solid. The ability of the approach to handle large deformations is demonstrated for a problem of a high-speed flow past a light, thin, and flexible solid beam.« less

A unified momentum equation approach for computing thermal residual stresses during melting and solidification

NASA Astrophysics Data System (ADS)

Yeo, Haram; Ki, Hyungson

2018-03-01

In this article, we present a novel numerical method for computing thermal residual stresses from a viewpoint of fluid-structure interaction (FSI). In a thermal processing of a material, residual stresses are developed as the material undergoes melting and solidification, and liquid, solid, and a mixture of liquid and solid (or mushy state) coexist and interact with each other during the process. In order to accurately account for the stress development during phase changes, we derived a unified momentum equation from the momentum equations of incompressible fluids and elastoplastic solids. In this approach, the whole fluid-structure system is treated as a single continuum, and the interaction between fluid and solid phases across the mushy zone is naturally taken into account in a monolithic way. For thermal analysis, an enthalpy-based method was employed. As a numerical example, a two-dimensional laser heating problem was considered, where a carbon steel sheet was heated by a Gaussian laser beam. Momentum and energy equations were discretized on a uniform Cartesian grid in a finite volume framework, and temperature-dependent material properties were used. The austenite-martensite phase transformation of carbon steel was also considered. In this study, the effects of solid strains, fluid flow, mushy zone size, and laser heating time on residual stress formation were investigated.

The Search for the Perfect Typeface.

ERIC Educational Resources Information Center

Jungblut, Joseph A.

1995-01-01

States that every editor, designer, and printer has a favorite typeface and can usually give solid reasons for its use. Discusses the important aspects of type choice and use. Provides examples that illustrate typography terminology as well as special typographical effects that can be created with computers and software programs. (PA)

Origins of hydration differences in homochiral and racemic crystals of aspartic acid.

PubMed

Juliano, Thomas R; Korter, Timothy M

2015-02-26

The propensity for crystalline hydrates of organic molecules to form is related to the strength of the interactions between molecules, including the chiral composition of the molecular solids. Specifically, homochiral versus racemic crystalline samples can exhibit distinct differences in their ability to form energetically stable hydrates. The focus of the current study is a comparison of the crystal structures and intermolecular forces found in solid-state L-aspartic acid, DL-aspartic acid, and L-aspartic acid monohydrate. The absence of experimental evidence for the DL-aspartic acid monohydrate is considered here in terms of the enhanced thermodynamic stability of the DL-aspartic acid anhydrate crystal as compared to the L-aspartic acid anhydrate as revealed through solid-state density functional theory calculations and terahertz spectroscopic measurements. The results indicate that anhydrous DL-aspartic acid is the more stable solid, not due to intermolecular forces alone but also due to the improved conformations of the molecules within the racemic solid. Hemihydrated and monohydrated forms of DL-aspartic acid have been computationally evaluated, and in each case, the hydrates produce destabilized aspartic acid conformations that prevent DL-aspartic acid hydrate formation from occurring.

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.

Visualizing a silicon quantum computer

NASA Astrophysics Data System (ADS)

Sanders, Barry C.; Hollenberg, Lloyd C. L.; Edmundson, Darran; Edmundson, Andrew

2008-12-01

Quantum computation is a fast-growing, multi-disciplinary research field. The purpose of a quantum computer is to execute quantum algorithms that efficiently solve computational problems intractable within the existing paradigm of 'classical' computing built on bits and Boolean gates. While collaboration between computer scientists, physicists, chemists, engineers, mathematicians and others is essential to the project's success, traditional disciplinary boundaries can hinder progress and make communicating the aims of quantum computing and future technologies difficult. We have developed a four minute animation as a tool for representing, understanding and communicating a silicon-based solid-state quantum computer to a variety of audiences, either as a stand-alone animation to be used by expert presenters or embedded into a longer movie as short animated sequences. The paper includes a generally applicable recipe for successful scientific animation production.

Thermocapillary flow and melt/solid interfaces in floating-zone crystal growth under microgravity

NASA Technical Reports Server (NTRS)

Lan, C. W.; Kou, Sindo

1990-01-01

Computer simulation of steady-state axisymmetrical heat transfer and fluid flow was conducted to study thermocapillary flow and melt/solid interfaces in floating-zone crystal growth under microgravity. The effects of key variables on the extent of thermocapillary flow in the melt zone, the shapes of melt/solid interfaces and the length of the melt zone were discussed. These variables are: (1) the temperature coefficient of surface tension (or the Marangoni number), (2) the pulling speed (or the Peclet number), (3) the feed rod radius, (4) the ambient temperature distribution, (5) the heat transfer coefficient (or the Biot number), and (6) the thermal diffusivity of the material (or the Prandtl number).

Computational Simulation of the Pulmonary Arteries and its Role in the Study of Pediatric Pulmonary Hypertension

PubMed Central

Hunter, Kendall S.; Feinstein, Jeffrey A.; Ivy, D. Dunbar; Shandas, Robin

2010-01-01

The hemodynamic state of the pulmonary arteries is challenging to routinely measure in children due to the vascular circuit's position in the lungs. The resulting relative scarcity of quantitative clinical diagnostic and prognostic information impairs management of diseases such as pulmonary hypertension, or high blood pressure of the pulmonary circuit, and invites new techniques of measurement. Here we examine recent applications of macro-scale computational mechanics methods for fluids and solids – traditionally used by engineers in the design and virtual testing of complex metal and composite structures – applied to study the pulmonary vasculature, both in healthy and diseased states. In four subject areas, we briefly outline advances in computational methodology and provide examples of clinical relevance. PMID:21499523

Computational and Experimental Investigations of Na-Ion Conduction in Cubic Na 3PSe 4

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

Bo, Shou -Hang; Wang, Yan; Kim, Jae Chul

All-solid-state Na-ion batteries that operate at or close to room temperature are a promising next-generation battery technology with enhanced safety and reduced manufacturing cost. An indispensable component of this technology is the solid-state electrolyte that allows rapid shuttling of the mobile cation (i.e., Na +) between the cathode and anode. However, there are very few fast Na-ion conductors with ionic conductivity approaching that of the liquid counterparts (i.e., 1 mS cm –1). In this work, we present the synthesis and characterization of a fast Na-ion conductor, cubic Na 3PSe 4. This material possesses a room-temperature ionic conductivity exceeding 0.1 mSmore » cm –1 and does not require high-temperature sintering to minimize grain boundary resistance, making it a promising solid-state electrolyte candidate for all-solid-state Na-ion battery applications. On the basis of density functional theory, nudged elastic band, and molecular dynamics investigations, we demonstrate that the framework of cubic Na 3PSe 4 only permits rapid Na + diffusion with the presence of defects, and that the formation of the Na vacancy (charge-balanced by slight Se 2– oxidation) is more energetically favorable among the various defects considered. This finding provides important guidelines to further improve Na-ion conductivity in this class of materials.« less

Computational and Experimental Investigations of Na-Ion Conduction in Cubic Na 3PSe 4

DOE PAGES

Bo, Shou -Hang; Wang, Yan; Kim, Jae Chul; ...

2015-11-17

All-solid-state Na-ion batteries that operate at or close to room temperature are a promising next-generation battery technology with enhanced safety and reduced manufacturing cost. An indispensable component of this technology is the solid-state electrolyte that allows rapid shuttling of the mobile cation (i.e., Na +) between the cathode and anode. However, there are very few fast Na-ion conductors with ionic conductivity approaching that of the liquid counterparts (i.e., 1 mS cm –1). In this work, we present the synthesis and characterization of a fast Na-ion conductor, cubic Na 3PSe 4. This material possesses a room-temperature ionic conductivity exceeding 0.1 mSmore » cm –1 and does not require high-temperature sintering to minimize grain boundary resistance, making it a promising solid-state electrolyte candidate for all-solid-state Na-ion battery applications. On the basis of density functional theory, nudged elastic band, and molecular dynamics investigations, we demonstrate that the framework of cubic Na 3PSe 4 only permits rapid Na + diffusion with the presence of defects, and that the formation of the Na vacancy (charge-balanced by slight Se 2– oxidation) is more energetically favorable among the various defects considered. This finding provides important guidelines to further improve Na-ion conductivity in this class of materials.« less

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.

Accelerated quantum control using superadiabatic dynamics in a solid-state lambda system

DOE PAGES

Zhou, Brian B.; Baksic, Alexandre; Ribeiro, Hugo; ...

2016-11-28

Adiabatic evolutions find widespread utility in applications to quantum state engineering1 , geometric quantum computation2 , and quantum simulation3 . Although offering desirable robustness to experimental imperfections, adiabatic techniques are susceptible to decoherence during their long operation time. A recent strategy termed ‘shortcuts to adiabaticity’ 4–10 (STA) aims to circumvent this trade-off by designing fast dynamics to reproduce the results of infinitely slow, adiabatic processes. Here, as a realization of this strategy, we implement ‘superadiabatic’ transitionless driving11 (SATD) to speed up stimulated Raman adiabatic passage1,12–15 (STIRAP) in a solid-state lambda (Λ) system. Utilizing optical transitions to a dissipative excited statemore » in the nitrogen vacancy (NV) center in diamond, we demonstrate the accelerated performance of different shortcut trajectories for population transfer and for the transfer and initialization of coherent superpositions. We reveal that SATD protocols exhibit robustness to dissipation and experimental uncertainty, and can be optimized when these effects are present. These results motivate STA as a promising tool for controlling open quantum systems comprising individual or hybrid nanomechanical, superconducting, and photonic elements in the solid state12–17.« 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.

Probing the oxygen environment in UO(2)(2+) by solid-state 17O nuclear magnetic resonance spectroscopy and relativistic density functional calculations.

PubMed

Cho, Herman; de Jong, Wibe A; Soderquist, Chuck Z

2010-02-28

A combined theoretical and solid-state (17)O nuclear magnetic resonance (NMR) study of the electronic structure of the uranyl ion UO(2)(2+) in (NH(4))(4)UO(2)(CO(3))(3) and rutherfordine (UO(2)CO(3)) is presented, the former representing a system with a hydrogen-bonding environment around the uranyl oxygens and the latter exemplifying a uranyl environment without hydrogens. Relativistic density functional calculations reveal unique features of the U-O covalent bond, including the finding of (17)O chemical shift anisotropies that are among the largest for oxygen ever reported (>1200 ppm). Computational results for the oxygen electric field gradient tensor are found to be consistently larger in magnitude than experimental solid-state (17)O NMR measurements in a 7.05 T magnetic field indicate. A modified version of the Solomon theory of the two-spin echo amplitude for a spin-5/2 nucleus is developed and applied to the analysis of the (17)O echo signal of U (17)O(2)(2+).

Two-photon interference of weak coherent laser pulses recalled from separate solid-state quantum memories

NASA Astrophysics Data System (ADS)

Jin, Jeongwan; Slater, Joshua A.; Saglamyurek, Erhan; Sinclair, Neil; George, Mathew; Ricken, Raimund; Oblak, Daniel; Sohler, Wolfgang; Tittel, Wolfgang

2013-08-01

Quantum memories allowing reversible transfer of quantum states between light and matter are central to quantum repeaters, quantum networks and linear optics quantum computing. Significant progress regarding the faithful transfer of quantum information has been reported in recent years. However, none of these demonstrations confirm that the re-emitted photons remain suitable for two-photon interference measurements, such as C-NOT gates and Bell-state measurements, which constitute another key ingredient for all aforementioned applications. Here, using pairs of laser pulses at the single-photon level, we demonstrate two-photon interference and Bell-state measurements after either none, one or both pulses have been reversibly mapped to separate thulium-doped lithium niobate waveguides. As the interference is always near the theoretical maximum, we conclude that our solid-state quantum memories, in addition to faithfully mapping quantum information, also preserve the entire photonic wavefunction. Hence, our memories are generally suitable for future applications of quantum information processing that require two-photon interference.

Two-photon interference of weak coherent laser pulses recalled from separate solid-state quantum memories.

PubMed

Jin, Jeongwan; Slater, Joshua A; Saglamyurek, Erhan; Sinclair, Neil; George, Mathew; Ricken, Raimund; Oblak, Daniel; Sohler, Wolfgang; Tittel, Wolfgang

2013-01-01

Quantum memories allowing reversible transfer of quantum states between light and matter are central to quantum repeaters, quantum networks and linear optics quantum computing. Significant progress regarding the faithful transfer of quantum information has been reported in recent years. However, none of these demonstrations confirm that the re-emitted photons remain suitable for two-photon interference measurements, such as C-NOT gates and Bell-state measurements, which constitute another key ingredient for all aforementioned applications. Here, using pairs of laser pulses at the single-photon level, we demonstrate two-photon interference and Bell-state measurements after either none, one or both pulses have been reversibly mapped to separate thulium-doped lithium niobate waveguides. As the interference is always near the theoretical maximum, we conclude that our solid-state quantum memories, in addition to faithfully mapping quantum information, also preserve the entire photonic wavefunction. Hence, our memories are generally suitable for future applications of quantum information processing that require two-photon interference.

Two-dimensional periodic structures in solid state laser resonator

NASA Astrophysics Data System (ADS)

Okulov, Alexey Y.

1991-07-01

Transverse effects in nonlinear optical devices are being widely investigated. Recently, synchronization of a laser set by means of the Talbot effect has been demonstrated experimentally. This paper considers a Talbot cavity formed by a solid-state amplifying laser separated from the output mirror by a free space interval. This approach involves the approximation of the nonlinear medium as a thin layer, within which the diffraction is negligible. The other part of a resonator is empty, and the wave field is transformed by the Fresnel-Kirchoff integral. As a result, the dynamics of the transverse (and temporal) structure is computed by a successively iterated nonlinear local map (one- or two-dimensional) and a linear nonlocal map (generally speaking, infinitely dimensional).

Visible light photoreactivity from Carbon nitride bandgap states in Nb and Ti oxides

NASA Astrophysics Data System (ADS)

Lee, Hosik; Ohno, Takahisa; Icnsee Team

2011-03-01

Lamellar niobic and titanic solid acids (HNb3O8 , H2Ti4O9) are photocatalysts which can be used for environmental cleanup application and hydrogen production through water splitting. To increase their efficiency, bandgap adjustment which can induce visible light reactivity in addition to ultraviolet light has been one of hot issue in this kinds of photo-catalytic materials. Nitrogen-doping was one of the direction and its microscopic structures are disputed in this decade. In this work, we calculate the layered niobic and titanic solid acids structure and bandgap. Bandgap reduction by carbon nitride absorption are observed computationally. It is originated from localized nitrogen state which is consistent with previous experiments.

A modular solid state detector for measuring high energy heavy ion fragmentation near the beam axis

NASA Technical Reports Server (NTRS)

Zeitlin, C. J.; Frankel, K. A.; Gong, W.; Heilbronn, L.; Lampo, E. J.; Leres, R.; Miller, J.; Schimmerling, W.

1994-01-01

A multi-element solid state detector has been designed to measure fluences of fragments produced near the beam axis by high energy heavy ion beams in thick targets. The detector is compact and modular, so as to be readily reconfigured according to the range of fragment charges and energies to be measured. Preamplifier gain settings and detector calibrations are adjustable remotely under computer control. We describe the central detector, its associated detectors and electronics, triggering scheme, data acquisition and particle identification techniques, illustrated by data taken with 600 MeV/u 56Fe beams and thick polyethylene targets at the LBL Bevalac. The applications of this work to space radiation protection are discussed.

Introduction to Semiconductor Devices

NASA Astrophysics Data System (ADS)

Brennan, Kevin F.

2005-03-01

This volume offers a solid foundation for understanding the most important devices used in the hottest areas of electronic engineering today, from semiconductor fundamentals to state-of-the-art semiconductor devices in the telecommunications and computing industries. Kevin Brennan describes future approaches to computing hardware and RF power amplifiers, and explains how emerging trends and system demands of computing and telecommunications systems influence the choice, design and operation of semiconductor devices. In addition, he covers MODFETs and MOSFETs, short channel effects, and the challenges faced by continuing miniaturization. His book is both an excellent senior/graduate text and a valuable reference for practicing engineers and researchers.

Multiscale Experimental and Theoretical Investigations of Spin Crossover FeII Complexes: Examples of [Fe(phen)2(NCS)2] and [Fe(PM-BiA)2(NCS)2

PubMed Central

Matar, Samir F.; Guionneau, Philippe; Chastanet, Guillaume

2015-01-01

For spin crossover (SCO) complexes, computation results are reported and confirmed with experiments at multiscale levels of the isolated molecule and extended solid on the one hand and theory on the other hand. The SCO phenomenon which characterizes organometallics based on divalent iron in an octahedral FeN6-like environment with high spin (HS) and low spin (LS) states involves the LS/HS switching at the cost of small energies provided by temperature, pressure or light, the latter connected with Light-Induced Excited Spin-State Trapping (LIESST) process. Characteristic infra red (IR) and Raman vibration frequencies are computed within density functional theory (DFT) framework. In [Fe(phen)2(NCS)2] a connection of selected frequencies is established with an ultra-fast light-induced LS → HS photoswitching mechanism. In the extended solid, density of state DOS and electron localization function (ELF) are established for both LS and HS forms, leading to characterizion of the compound as an insulator in both spin states with larger gaps for LS configuration, while keeping molecular features in the solid. In [Fe(PM-BiA)2(NCS)2], by combining DFT and classical molecular dynamics, the properties and the domains of existence of the different phases are obtained by expressing the potential energy surfaces in a short range potential for Fe–N interactions. Applying such Fe–N potentials inserted in a classical force field and carrying out molecular dynamics (MD) in so-called “semi-classical MD” calculations, lead to the relative energies of HS/LS configurations of the crystal and to the assessment of the experimental (P, T) phase diagram. PMID:25686037

A Universal 3D Voxel Descriptor for Solid-State Material Informatics with Deep Convolutional Neural Networks.

PubMed

Kajita, Seiji; Ohba, Nobuko; Jinnouchi, Ryosuke; Asahi, Ryoji

2017-12-05

Material informatics (MI) is a promising approach to liberate us from the time-consuming Edisonian (trial and error) process for material discoveries, driven by machine-learning algorithms. Several descriptors, which are encoded material features to feed computers, were proposed in the last few decades. Especially to solid systems, however, their insufficient representations of three dimensionality of field quantities such as electron distributions and local potentials have critically hindered broad and practical successes of the solid-state MI. We develop a simple, generic 3D voxel descriptor that compacts any field quantities, in such a suitable way to implement convolutional neural networks (CNNs). We examine the 3D voxel descriptor encoded from the electron distribution by a regression test with 680 oxides data. The present scheme outperforms other existing descriptors in the prediction of Hartree energies that are significantly relevant to the long-wavelength distribution of the valence electrons. The results indicate that this scheme can forecast any functionals of field quantities just by learning sufficient amount of data, if there is an explicit correlation between the target properties and field quantities. This 3D descriptor opens a way to import prominent CNNs-based algorithms of supervised, semi-supervised and reinforcement learnings into the solid-state MI.

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.

Earth Orbiter 1: Wideband Advanced Recorder and Processor (WARP)

NASA Technical Reports Server (NTRS)

Smith, Terry; Kessler, John

1999-01-01

An advanced on-board spacecraft data system component is presented. The component is computer-based and provides science data acquisition, processing, storage, and base-band transmission functions. Specifically, the component is a very high rate solid state recorder, serving as a pathfinder for achieving the data handling requirements of next-generation hyperspectral imaging missions.

Center for space microelectronics technology

NASA Technical Reports Server (NTRS)

1993-01-01

The 1992 Technical Report of the Jet Propulsion Laboratory Center for Space Microelectronics Technology summarizes the technical accomplishments, publications, presentations, and patents of the center during the past year. The report lists 187 publications, 253 presentations, and 111 new technology reports and patents in the areas of solid-state devices, photonics, advanced computing, and custom microcircuits.

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.

Determinants of the efficiency of photon upconversion by triplet-triplet annihilation in the solid state: zinc porphyrin derivatives in PVA.

PubMed

Rautela, Ranjana; Joshi, Neeraj K; Novakovic, Sacha; Wong, Wallace W H; White, Jonathan M; Ghiggino, Kenneth P; Paige, Matthew F; Steer, Ronald P

2017-08-30

Spectroscopic, photophysical and computational studies designed to expose and explain the differences in the efficiencies of non-coherent photon upconversion (NCPU) by triplet-triplet annihilation (TTA) have been carried out for a new series of alkyl-substituted diphenyl and tetraphenyl zinc porphyrins, both in fluid solution and in solid films. Systematic variations in the alkyl-substitution of the phenyl groups in both the di- and tetraphenyl porphyrins introduces small, but well-understood changes in their spectroscopic and photophysical properties and in their TTA efficiencies. In degassed toluene solution TTA occurs for all derivatives and produces the fluorescent S 2 product states in all cases. In PVA matrices, however, none of the di-phenylporphyrins exhibit measurable NCPU whereas all the tetraphenyl-substituted compounds remain upconversion-active. In PVA the NCPU efficiencies of the zinc tetraphenylporphyrins vary significantly with their steric characteristics; the most sterically crowded tetraphenyl derivative exhibits the greatest efficiency. DFT-D computations have been undertaken and help reveal the sources of these differences.

Study of Solid State Drives performance in PROOF distributed analysis system

NASA Astrophysics Data System (ADS)

Panitkin, S. Y.; Ernst, M.; Petkus, R.; Rind, O.; Wenaus, T.

2010-04-01

Solid State Drives (SSD) is a promising storage technology for High Energy Physics parallel analysis farms. Its combination of low random access time and relatively high read speed is very well suited for situations where multiple jobs concurrently access data located on the same drive. It also has lower energy consumption and higher vibration tolerance than Hard Disk Drive (HDD) which makes it an attractive choice in many applications raging from personal laptops to large analysis farms. The Parallel ROOT Facility - PROOF is a distributed analysis system which allows to exploit inherent event level parallelism of high energy physics data. PROOF is especially efficient together with distributed local storage systems like Xrootd, when data are distributed over computing nodes. In such an architecture the local disk subsystem I/O performance becomes a critical factor, especially when computing nodes use multi-core CPUs. We will discuss our experience with SSDs in PROOF environment. We will compare performance of HDD with SSD in I/O intensive analysis scenarios. In particular we will discuss PROOF system performance scaling with a number of simultaneously running analysis jobs.

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

Hydrogen incorporation into BN fullerene-like nanostructures: A first-principles study

NASA Astrophysics Data System (ADS)

Ganji, M. D.; Abbaszadeh, B.; Ahaz, B.

2011-10-01

We performed density functional theory calculations to investigate the possibility of formation of endohedrally H@(BN) n-fullerene ( n: 24, 36, 60) and H@C 60 complexes for potential applications in solid-state quantum-computers. Spin-polarized approach within the generalized gradient approximation with the Perdew-Burke-Ernzerhof functional was used for the total energies and structural relaxation calculations. The calculated binding energies show that H atom being incorporated into B 60N 60 nanocage can form most stable complexes while the B 24N 24 and C 60 nanocages might form unstable complex with positive binding energy. We have also examined the penetration of an H atom into the respective nanocages and the calculated barrier energies indicate that the H atom prefers to penetrate into the B 24N 24 and B 60N 60 nanocages with barrier energy of about 0.47 eV (10.84 kcal/mol). Furthermore the binding characteristic is rationalized by analyzing the electronic structures. Our findings reveal that the B 60N 60 nanocage has fascinating potential application in future solid-state quantum-computers.

Wetting transitions on patterned surfaces with diffuse interaction potentials embedded in a Young-Laplace formulation

NASA Astrophysics Data System (ADS)

Pashos, G.; Kokkoris, G.; Papathanasiou, A. G.; Boudouvis, A. G.

2016-01-01

The Minimum Energy Paths (MEPs) of wetting transitions on pillared surfaces are computed with the Young-Laplace equation, augmented with a pressure term that accounts for liquid-solid interactions. The interactions are smoothed over a short range from the solid phase, therefore facilitating the numerical solution of problems concerning wetting on complex surface patterns. The patterns may include abrupt geometric features, e.g., arrays of rectangular pillars, where the application of the unmodified Young-Laplace is not practical. The MEPs are obtained by coupling the augmented Young-Laplace with the modified string method from which the energy barriers of wetting transitions are eventually extracted. We demonstrate the method on a wetting transition that is associated with the breakdown of superhydrophobic behavior, i.e., the transition from the Cassie-Baxter state to the Wenzel state, taking place on a superhydrophobic pillared surface. The computed energy barriers quantify the resistance of the system to these transitions and therefore, they can be used to evaluate superhydrophobic performance or provide guidelines for optimal pattern design.

X-ray tomography studies on porosity and particle size distribution in cast in-situ Al-Cu-TiB{sub 2} semi-solid forged composites

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

Mathew, James; Mandal, Animesh

X-ray computed tomography (XCT) was used to characterise the internal microstructure and clustering behaviour of TiB{sub 2} particles in in-situ processed Al-Cu metal matrix composites prepared by casting method. Forging was used in semi-solid state to reduce the porosity and to uniformly disperse TiB{sub 2} particles in the composite. Quantification of porosity and clustering of TiB{sub 2} particles was evaluated for different forging reductions (30% and 50% reductions) and compared with an as-cast sample using XCT. Results show that the porosity content was decreased by about 40% due to semi-solid forging as compared to the as-cast condition. Further, XCT resultsmore » show that the 30% forging reduction resulted in greater uniformity in distribution of TiB{sub 2} particles within the composite compared to as-cast and the 50% forge reduction in semi-solid state. These results show that the application of forging in semi-solid state enhances particle distribution and reduces porosity formation in cast in-situ Al-Cu-TiB{sub 2} metal matrix composites. - Highlights: •XCT was used to visualise 3D internal structure of Al-Cu-TiB{sub 2} MMCs. •Al-Cu-TiB{sub 2} MMC was prepared by casting using flux assisted synthesis method. •TiB{sub 2} particles and porosity size distribution were evaluated. •Results show that forging in semi-solid condition decreases the porosity content and improve the particle dispersion in MMCs.« less

Spacecraft solid state power distribution switch

NASA Technical Reports Server (NTRS)

Praver, G. A.; Theisinger, P. C.

1986-01-01

As a spacecraft performs its mission, various loads are connected to the spacecraft power bus in response to commands from an on board computer, a function called power distribution. For the Mariner Mark II set of planetary missions, the power bus is 30 volts dc and when loads are connected or disconnected, both the bus and power return side must be switched. In addition, the power distribution function must be immune to single point failures and, when power is first applied, all switches must be in a known state. Traditionally, these requirements have been met by electromechanical latching relays. This paper describes a solid state switch which not only satisfies the requirements but incorporates several additional features including soft turn on, programmable current trip point with noise immunity, instantaneous current limiting, and direct telemetry of load currents and switch status. A breadboard of the design has been constructed and some initial test results are included.

Molecular geometry of vanadium dichloride and vanadium trichloride: a gas-phase electron diffraction and computational study.

PubMed

Varga, Zoltán; Vest, Brian; Schwerdtfeger, Peter; Hargittai, Magdolna

2010-03-15

The molecular geometries of VCl2 and VCl3 have been determined by computations and gas-phase electron diffraction (ED). The ED study is a reinvestigation of the previously published analysis for VCl2. The structure of the vanadium dichloride dimer has also been calculated. According to our joint ED and computational study, the evaporation of a solid sample of VCl2 resulted in about 66% vanadium trichloride and 34% vanadium dichloride in the vapor. Vanadium dichloride is unambiguously linear in its 4Sigma(g)+ ground electronic state. For VCl3, all computations yielded a Jahn-Teller-distorted ground-state structure of C(2v) symmetry. However, it lies merely less than 3 kJ/mol lower than the 3E'' state (D(3h) symmetry). Due to the dynamic nature of the Jahn-Teller effect in this case, rigorous distinction cannot be made between the planar models of either D(3h) symmetry or C(2v) symmetry for the equilibrium structure of VCl3. Furthermore, the presence of several low-lying excited electronic states of VCl3 is expected in the high-temperature vapor. To our knowledge, this is the first experimental and computational study of the VCl3 molecule.

Transuranic Computational Chemistry.

PubMed

Kaltsoyannis, Nikolas

2018-02-26

Recent developments in the chemistry of the transuranic elements are surveyed, with particular emphasis on computational contributions. Examples are drawn from molecular coordination and organometallic chemistry, and from the study of extended solid systems. The role of the metal valence orbitals in covalent bonding is a particular focus, especially the consequences of the stabilization of the 5f orbitals as the actinide series is traversed. The fledgling chemistry of transuranic elements in the +II oxidation state is highlighted. Throughout, the symbiotic interplay of experimental and computational studies is emphasized; the extraordinary challenges of experimental transuranic chemistry afford computational chemistry a particularly valuable role at the frontier of the periodic table. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data.

PubMed

Zilka, Miri; Dudenko, Dmytro V; Hughes, Colan E; Williams, P Andrew; Sturniolo, Simone; Franks, W Trent; Pickard, Chris J; Yates, Jonathan R; Harris, Kenneth D M; Brown, Steven P

2017-10-04

This paper explores the capability of using the DFT-D ab initio random structure searching (AIRSS) method to generate crystal structures of organic molecular materials, focusing on a system (m-aminobenzoic acid; m-ABA) that is known from experimental studies to exhibit abundant polymorphism. Within the structural constraints selected for the AIRSS calculations (specifically, centrosymmetric structures with Z = 4 for zwitterionic m-ABA molecules), the method is shown to successfully generate the two known polymorphs of m-ABA (form III and form IV) that have these structural features. We highlight various issues that are encountered in comparing crystal structures generated by AIRSS to experimental powder X-ray diffraction (XRD) data and solid-state magic-angle spinning (MAS) NMR data, demonstrating successful fitting for some of the lowest energy structures from the AIRSS calculations against experimental low-temperature powder XRD data for known polymorphs of m-ABA, and showing that comparison of computed and experimental solid-state NMR parameters allows different hydrogen-bonding motifs to be discriminated.

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

DOE PAGES

Teichert, Gregory H.; Gunda, N. S. Harsha; Rudraraju, Shiva; ...

2016-12-18

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivatives of a free energy function. The stability, accuracy and robustness of numerical methods to solve these PDEs are sensitive to the particular functional representations of the free energy. In this communication we investigate the influence of different representations of thermodynamic data on phase field computations of diffusion and two-phase reactions in the solid state. First-principles statistical mechanics methods were used to generate realistic free energymore » data for HCP titanium with interstitially dissolved oxygen. While Redlich-Kister polynomials have formed the mainstay of thermodynamic descriptions of multi-component solids, they require high order terms to fit oscillations in chemical potentials around phase transitions. Here, we demonstrate that high fidelity fits to rapidly fluctuating free energy functions are obtained with spline functions. As a result, spline functions that are many degrees lower than Redlich-Kister polynomials provide equal or superior fits to chemical potential data and, when used in phase field computations, result in solution times approaching an order of magnitude speed up relative to the use of Redlich-Kister polynomials.« less

Quantum lattice model solver HΦ

NASA Astrophysics Data System (ADS)

Kawamura, Mitsuaki; Yoshimi, Kazuyoshi; Misawa, Takahiro; Yamaji, Youhei; Todo, Synge; Kawashima, Naoki

2017-08-01

HΦ [aitch-phi ] is a program package based on the Lanczos-type eigenvalue solution applicable to a broad range of quantum lattice models, i.e., arbitrary quantum lattice models with two-body interactions, including the Heisenberg model, the Kitaev model, the Hubbard model and the Kondo-lattice model. While it works well on PCs and PC-clusters, HΦ also runs efficiently on massively parallel computers, which considerably extends the tractable range of the system size. In addition, unlike most existing packages, HΦ supports finite-temperature calculations through the method of thermal pure quantum (TPQ) states. In this paper, we explain theoretical background and user-interface of HΦ. We also show the benchmark results of HΦ on supercomputers such as the K computer at RIKEN Advanced Institute for Computational Science (AICS) and SGI ICE XA (Sekirei) at the Institute for the Solid State Physics (ISSP).

NMR Crystallography of a Carbanionic Intermediate in Tryptophan Synthase: Chemical Structure, Tautomerization, and Reaction Specificity.

PubMed

Caulkins, Bethany G; Young, Robert P; Kudla, Ryan A; Yang, Chen; Bittbauer, Thomas J; Bastin, Baback; Hilario, Eduardo; Fan, Li; Marsella, Michael J; Dunn, Michael F; Mueller, Leonard J

2016-11-23

Carbanionic intermediates play a central role in the catalytic transformations of amino acids performed by pyridoxal-5'-phosphate (PLP)-dependent enzymes. Here, we make use of NMR crystallography-the synergistic combination of solid-state nuclear magnetic resonance, X-ray crystallography, and computational chemistry-to interrogate a carbanionic/quinonoid intermediate analogue in the β-subunit active site of the PLP-requiring enzyme tryptophan synthase. The solid-state NMR chemical shifts of the PLP pyridine ring nitrogen and additional sites, coupled with first-principles computational models, allow a detailed model of protonation states for ionizable groups on the cofactor, substrates, and nearby catalytic residues to be established. Most significantly, we find that a deprotonated pyridine nitrogen on PLP precludes formation of a true quinonoid species and that there is an equilibrium between the phenolic and protonated Schiff base tautomeric forms of this intermediate. Natural bond orbital analysis indicates that the latter builds up negative charge at the substrate C α and positive charge at C4' of the cofactor, consistent with its role as the catalytic tautomer. These findings support the hypothesis that the specificity for β-elimination/replacement versus transamination is dictated in part by the protonation states of ionizable groups on PLP and the reacting substrates and underscore the essential role that NMR crystallography can play in characterizing both chemical structure and dynamics within functioning enzyme active sites.

NMR Crystallography of a Carbanionic Intermediate in Tryptophan Synthase: Chemical Structure, Tautomerization, and Reaction Specificity

PubMed Central

2016-01-01

Carbanionic intermediates play a central role in the catalytic transformations of amino acids performed by pyridoxal-5′-phosphate (PLP)-dependent enzymes. Here, we make use of NMR crystallography—the synergistic combination of solid-state nuclear magnetic resonance, X-ray crystallography, and computational chemistry—to interrogate a carbanionic/quinonoid intermediate analogue in the β-subunit active site of the PLP-requiring enzyme tryptophan synthase. The solid-state NMR chemical shifts of the PLP pyridine ring nitrogen and additional sites, coupled with first-principles computational models, allow a detailed model of protonation states for ionizable groups on the cofactor, substrates, and nearby catalytic residues to be established. Most significantly, we find that a deprotonated pyridine nitrogen on PLP precludes formation of a true quinonoid species and that there is an equilibrium between the phenolic and protonated Schiff base tautomeric forms of this intermediate. Natural bond orbital analysis indicates that the latter builds up negative charge at the substrate Cα and positive charge at C4′ of the cofactor, consistent with its role as the catalytic tautomer. These findings support the hypothesis that the specificity for β-elimination/replacement versus transamination is dictated in part by the protonation states of ionizable groups on PLP and the reacting substrates and underscore the essential role that NMR crystallography can play in characterizing both chemical structure and dynamics within functioning enzyme active sites. PMID:27779384

First-principles modeling of quantum nuclear effects and atomic interactions in solid 4He at high pressure

NASA Astrophysics Data System (ADS)

Cazorla, Claudio; Boronat, Jordi

2015-01-01

We present a first-principles computational study of solid 4He at T =0 K and pressures up to ˜160 GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom in this material, and the diffusion Monte Carlo (DMC) method to solve the Schrödinger equation describing the behavior of the quantum nuclei. For this, we construct an analytical interaction function based on the pairwise Aziz potential that closely matches the volume variation of the cohesive energy calculated with DFT-vdW in dense helium. Interestingly, we find that the kinetic energy of solid 4He does not increase appreciably with compression for P ≥85 GPa. Also, we show that the Lindemann ratio in dense solid 4He amounts to 0.10 almost independently of pressure. The reliability of customary quasiharmonic DFT (QH DFT) approaches in describing quantum nuclear effects in solids is also studied. We find that QH DFT simulations, although provide a reasonable equation of state in agreement with experiments, are not able to reproduce correctly these critical effects in compressed 4He. In particular, we disclose huge discrepancies of at least ˜50 % in the calculated 4He kinetic energies using both the QH DFT and present DFT-DMC methods.

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.

CFD Assessment of Forward Booster Separation Motor Ignition Overpressure on ET XT 718 Ice/Frost Ramp

NASA Technical Reports Server (NTRS)

Tejnil, Edward; Rogers, Stuart E.

2012-01-01

Computational fluid dynamics assessment of the forward booster separation motor ignition over-pressure was performed on the space shuttle external tank X(sub T) 718 ice/frost ramp using the flow solver OVERFLOW. The main objective of this study was the investigation of the over-pressure during solid rocket booster separation and its affect on the local pressure and air-load environments. Delta pressure and plume impingement were investigated as a possible contributing factor to the cause of the debris loss on shuttle missions STS-125 and STS-127. A simplified computational model of the Space Shuttle Launch Vehicle was developed consisting of just the external tank and the solid rocket boosters with separation motor nozzles and plumes. The simplified model was validated by comparison to full fidelity computational model of the Space Shuttle without the separation motors. Quasi steady-state plume solutions were used to calibrate the thrust of the separation motors. Time-accurate simulations of the firing of the booster-separation motors were performed. Parametric studies of the time-step size and the number of sub-iterations were used to find the best converged solution. The computed solutions were compared to previous OVERFLOW steady-state runs of the separation motors with reaction control system jets and to ground test data. The results indicated that delta pressure from the overpressure was small and within design limits, and thus was unlikely to have contributed to the foam losses.

Leaching of lead from computer printed wire boards and cathode ray tubes by municipal solid waste landfill leachates.

PubMed

Jang, Yong-Chul; Townsend, Timothy G

2003-10-15

The proper management of discarded electronic devices (E-waste) is an important issue for solid waste professionals because of the magnitude of the waste stream and because these devices often contain a variety of toxic metals (e.g., lead). While recycling of E-waste is developing, much of this waste stream is disposed in landfills. Leaching tests are frequently used to characterize the potential of a solid waste to leach when disposed in a landfill. In the United States, the Toxicity Characteristic Leaching Procedure (TCLP) is used to determine whether a solid waste is a hazardous waste by the toxicity characteristic. The TCLP is designed to simulate worse-case leaching in a landfill environment where the waste is co-disposed with municipal solid waste (MSW). While the TCLP is a required analysis from a regulatory perspective, the leachate concentrations measured may not accurately reflect the concentrations observed under typical landfill conditions. Another method that can be performed to assess the degree a pollutant might leach from a waste in a landfill is to use actual landfill leachate as the leaching solution. In this study, two lead-containing components found in electronic devices (printed wire boards from computers and cathode ray tubes from computers and televisions) were leached using the TCLP and leachates from 11 Florida landfills. California's Waste Extraction Test (WET) and the Synthetic Precipitation Leaching Procedure were also performed. The results indicated that the extractions using MSW landfill leachates resulted in lower lead concentrations than those by the TCLP. The pH of the leaching solution and the ability of the organic acids in the TCLP and WET to complex with the lead are factors that regulate the amount of lead leached.

Computer simulation and high level virial theory of Saturn-ring or UFO colloids.

PubMed

Bates, Martin A; Dennison, Matthew; Masters, Andrew

2008-08-21

Monte Carlo simulations are used to map out the complete phase diagram of hard body UFO systems, in which the particles are composed of a concentric sphere and thin disk. The equation of state and phase behavior are determined for a range of relative sizes of the sphere and disk. We show that for relatively large disks, nematic and solid phases are observed in addition to the isotropic fluid. For small disks, two different solid phases exist. For intermediate sizes, only a disordered fluid phase is observed. The positional and orientational structure of the various phases are examined. We also compare the equations of state and the nematic-isotropic coexistence densities with those predicted by an extended Onsager theory using virial coefficients up to B(8).

Computer simulation and high level virial theory of Saturn-ring or UFO colloids

NASA Astrophysics Data System (ADS)

Bates, Martin A.; Dennison, Matthew; Masters, Andrew

2008-08-01

Monte Carlo simulations are used to map out the complete phase diagram of hard body UFO systems, in which the particles are composed of a concentric sphere and thin disk. The equation of state and phase behavior are determined for a range of relative sizes of the sphere and disk. We show that for relatively large disks, nematic and solid phases are observed in addition to the isotropic fluid. For small disks, two different solid phases exist. For intermediate sizes, only a disordered fluid phase is observed. The positional and orientational structure of the various phases are examined. We also compare the equations of state and the nematic-isotropic coexistence densities with those predicted by an extended Onsager theory using virial coefficients up to B8.

Solvent effect on the vibrational spectra of Carvedilol.

PubMed

Billes, Ferenc; Pataki, Hajnalka; Unsalan, Ozan; Mikosch, Hans; Vajna, Balázs; Marosi, György

2012-09-01

Carvedilol (CRV) is an important medicament for heart arrhythmia. The aim of this work was the interpretation of its vibrational spectra with consideration on the solvent effect. Infrared and Raman spectra were recorded in solid state as well in solution. The experimental spectra were evaluated using DFT quantum chemical calculations computing the optimized structure, atomic net charges, vibrational frequencies and force constants. The same calculations were done for the molecule in DMSO and aqueous solutions applying the PCM method. The calculated force constants were scaled to the experimentally observed solid state frequencies. The characters of the vibrational modes were determined by their potential energy distributions. Solvent effects on the molecular properties were interpreted. Based on these results vibrational spectra were simulated. Copyright © 2012 Elsevier B.V. All rights reserved.

The plane-wave DFT investigations into the structure and the 11B solid-state NMR parameters of lithium fluorooxoborates

NASA Astrophysics Data System (ADS)

Czernek, Jiří; Brus, Jiří

2016-12-01

The strategy for an application of the first-principles calculations on crystalline systems to predict the 11B solid-state NMR powder-patterns is described, and its efficacy is demonstrated for two novel lithium-containing fluorooxborates, Li2B3O4F3 and Li2B6O9F2. This strategy involves the plane-wave DFT computations of the NMR parameters, whose values are then scaled and used in the spectral simulations, and are supposed to be directly applicable in the NMR crystallography studies of boron-containing systems. In particular, the GIPAW method and the PBE, PW91, and RPBE functionals are applied. Issues specific to the signal-assignment of the two compounds are also discussed.

NMR crystallography of 2-acylamino-6-[1 H]-pyridones: Solid-state NMR, GIPAW computational, and single crystal X-ray diffraction studies

NASA Astrophysics Data System (ADS)

Ośmiałowski, Borys; Kolehmainen, Erkki; Ikonen, Satu; Ahonen, Kari; Löfman, Miika

2011-12-01

2-Acylamino-6-[1 H]-pyridones [acyl = RCO, where R = methyl ( 1), ethyl ( 2), iso-propyl ( 3), tert-butyl ( 4), and 1-adamantyl ( 5)] have been synthesized and characterized by NMR spectroscopy. From three congeners, 2, 3 and 5, also single crystal X-ray structures have been solved. For these derivatives GIPAW calculations acts as a "bridge" between solid-state NMR data and calculated chemical shifts based on X-ray determined geometry. In crystals all three compounds exist as pyridone tautomers possessing similar six-membered ring structure stabilized by intramolecular C dbnd O⋯HN hydrogen bond. Theoretical GIPAW calculated and experimental 13C and 15N CPMAS NMR shifts are in excellent agreement with each other.

Solid-State Molecular Nanomagnet Inclusion into a Magnetic Metal-Organic Framework: Interplay of the Magnetic Properties.

PubMed

Mon, Marta; Pascual-Álvarez, Alejandro; Grancha, Thais; Cano, Joan; Ferrando-Soria, Jesús; Lloret, Francesc; Gascon, Jorge; Pasán, Jorge; Armentano, Donatella; Pardo, Emilio

2016-01-11

Single-ion magnets (SIMs) are the smallest possible magnetic devices and are a controllable, bottom-up approach to nanoscale magnetism with potential applications in quantum computing and high-density information storage. In this work, we take advantage of the promising, but yet insufficiently explored, solid-state chemistry of metal-organic frameworks (MOFs) to report the single-crystal to single-crystal inclusion of such molecular nanomagnets within the pores of a magnetic MOF. The resulting host-guest supramolecular aggregate is used as a playground in the first in-depth study on the interplay between the internal magnetic field created by the long-range magnetic ordering of the structured MOF and the slow magnetic relaxation of the SIM. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Bulk viscosity of the Lennard-Jones fluid for a wide range of states computed by equilibrium molecular dynamics

NASA Astrophysics Data System (ADS)

Hoheisel, C.; Vogelsang, R.; Schoen, M.

1987-12-01

Accurate data for the bulk viscosity ηv have been obtained by molecular dynamics calculations. Many thermodynamic states of the Lennard-Jones fluid were considered. The Green-Kubo integrand of ηv is analyzed in terms of partial correlation functions constituting the total one. These partial functions behave rather differently from those found for the shear viscosity or the thermal conductivity. Generally the total autocorrelation function of ηv shows a steeper initial decay and a more pronounced long time form than those of the shear viscosity or the thermal conductivity. For states near transition to solid phases, like the pseudotriple point of argon, the Green-Kubo integrand of ηv has a significantly longer ranged time behavior than that of the shear viscosity. Hence, for the latter states, a systematic error is expected for ηv using equilibrium molecular dynamics for its computation.

Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids

DOE PAGES

Nazarov, Roman; Shulenburger, Luke; Morales, Miguel A.; ...

2016-03-28

We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal mean-field-based pseudopotentials in DMC calculations can be significant and may surpass the fixed-node error. In conclusion, we suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMC-computed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.

Fuzzy Logic Based Controller for a Grid-Connected Solid Oxide Fuel Cell Power Plant.

PubMed

Chatterjee, Kalyan; Shankar, Ravi; Kumar, Amit

2014-10-01

This paper describes a mathematical model of a solid oxide fuel cell (SOFC) power plant integrated in a multimachine power system. The utilization factor of a fuel stack maintains steady state by tuning the fuel valve in the fuel processor at a rate proportional to a current drawn from the fuel stack. A suitable fuzzy logic control is used for the overall system, its objective being controlling the current drawn by the power conditioning unit and meet a desirable output power demand. The proposed control scheme is verified through computer simulations.

Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids

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

Nazarov, Roman; Shulenburger, Luke; Morales, Miguel A.

We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal mean-field-based pseudopotentials in DMC calculations can be significant and may surpass the fixed-node error. In conclusion, we suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMC-computed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.

Transire, a Program for Generating Solid-State Interface Structures

DTIC Science & Technology

2017-09-14

function-based electron transport property calculator. Three test cases are presented to demonstrate the usage of Transire: the misorientation of the...graphene bilayer, the interface energy as a function of misorientation of copper grain boundaries, and electron transport transmission across the...gallium nitride/silicon carbide interface. 15. SUBJECT TERMS crystalline interface, electron transport, python, computational chemistry, grain boundary

76 FR 11243 - Solicitation of Input From Stakeholders To Inform the National Framework for Electronics Stewardship

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-01

... a metal detector, and sign the EPA visitor log. All visitor bags are processed through an X- ray... equipment from solid waste landfills in the United States. EPA does, however, control how cathode ray tube... cell phone and computers/laptops or recover valuable resources, such as precious metals, plastics or...

Solid State Cooling with Advanced Oxide Materials

DTIC Science & Technology

2014-06-03

Department of Materials Science and Engineering , Department of Mechanical Science and Engineering , and Department of Electrical and Computer... Engineering University of Illinois, Urbana-Champaign Program Overview The focus of this program was to probe electro-(magneto-)caloric materials for... engineering systems by developing theoretical and experimental approaches to study thermodynamic properties and effects in thin film systems. Despite

Can computed crystal energy landscapes help understand pharmaceutical solids?

PubMed Central

Price, Sarah L.; Braun, Doris E.; Reutzel-Edens, Susan M.

2017-01-01

Computational crystal structure prediction (CSP) methods can now be applied to the smaller pharmaceutical molecules currently in drug development. We review the recent uses of computed crystal energy landscapes for pharmaceuticals, concentrating on examples where they have been used in collaboration with industrial-style experimental solid form screening. There is a strong complementarity in aiding experiment to find and characterise practically important solid forms and understanding the nature of the solid form landscape. PMID:27067116

Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism.

PubMed

Price, Sarah Sally L

2009-01-20

The phenomenon of polymorphism, the ability of a molecule to adopt more than one crystal structure, is a well-established property of crystalline solids. The possible variations in physical properties between polymorphs make the reliable reproduction of a crystalline form essential for all research using organic materials, as well as quality control in manufacture. Thus, the last two decades have seen both an increase in interest in polymorphism and the availability of the computer power needed to make the computational prediction of organic crystal structures a practical possibility. In the past decade, researchers have made considerable improvements in the theoretical basis for calculating the sets of structures that are within the energy range of possible polymorphism, called crystal energy landscapes. It is common to find that a molecule has a wide variety of ways of packing with lattice energy within a few kilojoules per mole of the most stable structure. However, as we develop methods to search for and characterize "all" solid forms, it is also now usual for polymorphs and solvates to be found. Thus, the computed crystal energy landscape reflects and to an increasing extent "predicts" the emerging complexity of the solid state observed for many organic molecules. This Account will discuss the ways in which the calculation of the crystal energy landscape of a molecule can be used as a complementary technique to solid form screening for polymorphs. Current methods can predict the known crystal structure, even under "blind test" conditions, but such successes are generally restricted to those structures that are the most stable over a wide range of thermodynamic conditions. The other low-energy structures can be alternative polymorphs, which have sometimes been found in later experimental studies. Examining the computed structures reveals the various compromises between close packing, hydrogen bonding, and pi-pi stacking that can result in energetically feasible structures. Indeed, we have observed that systems with many almost equi-energetic structures that contain a common interchangeable motif correlate with a tendency to disorder and problems with control of the crystallization product. Thus, contrasting the computed crystal energy landscape with the known crystal structures of a given molecule provides a valuable complement to solid form screening, and the examination of the low-energy structures often leads to a rationalization of the forms found.

Numerical study of the effects of surface topography and chemistry on the wetting transition using the string method.

PubMed

Zhang, Yanan; Ren, Weiqing

2014-12-28

Droplets on a solid surface patterned with microstructures can exhibit the composite Cassie-Baxter (CB) state or the wetted Wenzel state. The stability of the CB state is determined by the energy barrier separating it from the wetted state. In this work, we study the CB to Wenzel transition using the string method [E et al., J. Chem. Phys. 126, 164103 (2007); W. Ren and E. Vanden-Eijnden, J. Chem. Phys. 138, 134105 (2013)]. We compute the transition states and energy barriers for a three-dimensional droplet on patterned surfaces. The liquid-vapor coexistence is modeled using the mean field theory. Numerical results are obtained for surfaces patterned with straight pillars and nails, respectively. It is found that on both type of surfaces, wetting occurs via infiltration of the liquid in a single groove. The reentrant geometry of nails creates large energy barrier for the wetting of the solid surface compared to straight pillars. We also study the effect of surface chemistry, pillar height, and inter-pillar spacing on the energy barrier and compare it with nails.

Numerical study of the effects of surface topography and chemistry on the wetting transition using the string method

NASA Astrophysics Data System (ADS)

Zhang, Yanan; Ren, Weiqing

2014-12-01

Droplets on a solid surface patterned with microstructures can exhibit the composite Cassie-Baxter (CB) state or the wetted Wenzel state. The stability of the CB state is determined by the energy barrier separating it from the wetted state. In this work, we study the CB to Wenzel transition using the string method [E et al., J. Chem. Phys. 126, 164103 (2007); W. Ren and E. Vanden-Eijnden, J. Chem. Phys. 138, 134105 (2013)]. We compute the transition states and energy barriers for a three-dimensional droplet on patterned surfaces. The liquid-vapor coexistence is modeled using the mean field theory. Numerical results are obtained for surfaces patterned with straight pillars and nails, respectively. It is found that on both type of surfaces, wetting occurs via infiltration of the liquid in a single groove. The reentrant geometry of nails creates large energy barrier for the wetting of the solid surface compared to straight pillars. We also study the effect of surface chemistry, pillar height, and inter-pillar spacing on the energy barrier and compare it with nails.

Robust dynamical decoupling for quantum computing and quantum memory.

PubMed

Souza, Alexandre M; Alvarez, Gonzalo A; Suter, Dieter

2011-06-17

Dynamical decoupling (DD) is a popular technique for protecting qubits from the environment. However, unless special care is taken, experimental errors in the control pulses used in this technique can destroy the quantum information instead of preserving it. Here, we investigate techniques for making DD sequences robust against different types of experimental errors while retaining good decoupling efficiency in a fluctuating environment. We present experimental data from solid-state nuclear spin qubits and introduce a new DD sequence that is suitable for quantum computing and quantum memory.

Li14P2O3N6 and Li7PN4: Computational study of two nitrogen rich crystalline LiPON electrolyte materials

NASA Astrophysics Data System (ADS)

Al-Qawasmeh, Ahmad; Holzwarth, N. A. W.

2017-10-01

Two lithium oxonitridophosphate materials are computationally examined and found to be promising solid electrolytes for possible use in all solid-state batteries having metallic Li anodes - Li14P2O3N6 and Li7PN4. The first principles simulations are in good agreement with the structural analyses reported in the literature for these materials and the computed total energies indicate that both materials are stable with respect to decomposition into binary and ternary products. The computational results suggest that both materials are likely to form metastable interfaces with Li metal. The simulations also find both materials to have Li ion migration activation energies comparable or smaller than those of related Li ion electrolyte materials. Specifically, for Li7PN4, the experimentally measured activation energy can be explained by the migration of a Li ion vacancy stabilized by a small number of O2- ions substituting for N3- ions. For Li14P2O3N6, the activation energy for Li ion migration has not yet been experimentally measured, but simulations predict it to be smaller than that measured for Li7PN4.

Editorial

NASA Astrophysics Data System (ADS)

Wang, Tianmin; Gao, Fei; Hu, Wangyu; Lai, Wensheng; Lu, Guang-Hong; Zu, Xiaotao

2009-09-01

The Ninth International Conference on Computer Simulation of Radiation Effects in Solids (COSIRES 2008) was hosted by Beihang University in Beijing, China from 12 to 17 October 2008. Started in 1992 in Berlin, Germany, this conference series has been held biennially in Santa Barbara, CA, USA (1994); Guildford, UK (1996); Okayama, Japan (1998); State College, PA, USA (2000); Dresden, Germany (2002); Helsinki Finland (2004); and Richland, WA USA (2006). The COSIRES conferences are the foremost international forum on the theory, development and application of advanced computer simulation methods and algorithms to achieve fundamental understanding and predictive modeling of the interaction of energetic particles and clusters with solids. As can be noticed in the proceedings of the COSIRES conferences, these computer simulation methods and algorithms have been proven to be very useful for the study of fundamental radiation effect processes, which are not easily accessible by experimental methods owing to small time and length scales. Moreover, with advance in computing power, they have remarkably been developed in the different scales ranging from meso to atomistic, and even down to electronic levels, as well as coupling of the different scales. They are now becoming increasingly applicable for materials processing and performance prediction in advance engineering and energy-production technologies.

Computer-Controlled Image Anaysis of Solid Propellant Combustion Holograms Using a Quantimet 720 and a PDP-11.

DTIC Science & Technology

1985-09-01

TND 1 96 PIN11. L 4. c. j;. NAVAL POSTGRADUATE SCHOOL Monterey, California NOV 19 19853 THESIS COMPUTER-CONTROLLED IMAGE ANALYSIS OF SOLID PROPELLANT...Controlled Image Analysis of Master’s Thesis Solid Propellant Combustion Holograms September, 1985 Using a Quantimet 720 and a PDP-11 S. PERFORMING ORG...unlimited Computer-Controlled Image Analysis of Solid Propellant * - Combustion Holograms Using a Quantimet 720 and a PDP-11 by Marvin Philip Shook

Rigorous modal analysis of plasmonic nanoresonators

NASA Astrophysics Data System (ADS)

Yan, Wei; Faggiani, Rémi; Lalanne, Philippe

2018-05-01

The specificity of modal-expansion formalisms is their capabilities to model the physical properties in the natural resonance-state basis of the system in question, leading to a transparent interpretation of the numerical results. In electromagnetism, modal-expansion formalisms are routinely used for optical waveguides. In contrast, they are much less mature for analyzing open non-Hermitian systems, such as micro- and nanoresonators. Here, by accounting for material dispersion with auxiliary fields, we considerably extend the capabilities of these formalisms, in terms of computational effectiveness, number of states handled, and range of validity. We implement an efficient finite-element solver to compute the resonance states, and derive closed-form expressions of the modal excitation coefficients for reconstructing the scattered fields. Together, these two achievements allow us to perform rigorous modal analysis of complicated plasmonic resonators, being not limited to a few resonance states, with straightforward physical interpretations and remarkable computation speeds. We particularly show that, when the number of states retained in the expansion increases, convergence toward accurate predictions is achieved, offering a solid theoretical foundation for analyzing important issues, e.g., Fano interference, quenching, and coupling with the continuum, which are critical in nanophotonic research.

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.

Further analytical study of hybrid rocket combustion

NASA Technical Reports Server (NTRS)

Hung, W. S. Y.; Chen, C. S.; Haviland, J. K.

1972-01-01

Analytical studies of the transient and steady-state combustion processes in a hybrid rocket system are discussed. The particular system chosen consists of a gaseous oxidizer flowing within a tube of solid fuel, resulting in a heterogeneous combustion. Finite rate chemical kinetics with appropriate reaction mechanisms were incorporated in the model. A temperature dependent Arrhenius type fuel surface regression rate equation was chosen for the current study. The governing mathematical equations employed for the reacting gas phase and for the solid phase are the general, two-dimensional, time-dependent conservation equations in a cylindrical coordinate system. Keeping the simplifying assumptions to a minimum, these basic equations were programmed for numerical computation, using two implicit finite-difference schemes, the Lax-Wendroff scheme for the gas phase, and, the Crank-Nicolson scheme for the solid phase.

Solid liquid interfacial free energies of benzene

NASA Astrophysics Data System (ADS)

Azreg-Aı¨nou, M.

2007-02-01

In this work we determine for the range of melting temperatures 284.6⩽T⩽306.7 K, corresponding to equilibrium pressures 20.6⩽P⩽102.9 MPa, the benzene solid-liquid interfacial free energy by a cognitive approach including theoretical and experimental physics, mathematics, computer algebra (MATLAB), and some results from molecular dynamics computer simulations. From a theoretical and mathematical points of view, we deal with the elaboration of an analytical expression for the internal energy derived from a unified solid-liquid-vapor equation of state and with the elaboration of an existing statistical model for the entropy drop of the melt near the solid-liquid interface. From an experimental point of view, we will use our results obtained in collaboration with colleagues concerning the supercooled liquid benzene. Of particular interest for this work is the existing center-of-mass radial distribution function of benzene at 298 K obtained by computer simulation. Crystal-orientation-independent and minimum interfacial free energies are calculated and shown to increase slightly with the above temperatures. Both crystal-orientation-independent and minimum free energies agree with existing calculations and with rare existing experimental data. Taking into account the fact that the extent of supercooling is generally admitted as a constant, we determine the limits of supercooling by which we explore the behavior of the critical nucleus radius which is shown to decrease in terms of the above temperatures. The radius of the, and the number of molecules per, critical nucleus are shown to assume the average values of 20.2 A˚ and 175 with standard deviations of 0.16 Å and 4.5, respectively.

User's manual for PANDA II: A computer code for calculating equations of state

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

Kerley, G.I.

1991-07-18

PANDA is an interactive computer code that is used to compute equations of state (EOS) for many classes of materials over a wide range of densities and temperatures. The first step in the development of a general EOS model is to determine the EOS for a one- component system, consisting of a single solid or fluid phase and a single chemical species. The results of several such calculations can then be combined to construct EOS for multiphase and multicomponent systems. For one-component solids and fluids, PANDA offers a variety of options for modeling various contributions to the EOS: the zeromore » Kelvin isotherm, lattice vibrations, fluid degrees of freedom, thermal electronic excitation and ionization, and molecular vibrational and rotational degrees of freedom. Two options are available for computing EOS for multicomponent systems from separate EOS for the individual species and phases. The phase transition model is used for a system of immiscible phases, each having the same chemical composition. In the mixture model, the components can be either miscible or immiscible and can have different chemical compositions; mixtures cab be either inert or reactive. PANDA provides over 50 commands that are used to define the EOS models, to make calculations and compare the models to experimental data, and to generate and maintain tabular EOS libraries for use in hydrocodes and other applications. Versions of the code available for the Cray (UNICOS and CTSS), SUN (UNIX), and VAX(VMS) machines, and a small version is available for personal computers (DOS). This report describes the EOS models, use of the commands, and several sample problems. 92 refs., 7 figs., 10 tabs.« less

Eleventh international CODATA conference, scientific and technical data in a new era, Karlsruhe, Federal Republic of Germany, 26--29 September 1988: Foreign trip report

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

Tichler, J.L.

Information on release of radioactive materials in airborne and liquid effluents, solid waste shipments and selected operating information from commercial nuclear power plants in the United States is maintained in a computer data base at Brookhaven National Laboratory (BNL) for the United States Nuclear Regulatory Commission (USNRC). The information entered into the data base is obtained from semiannual reports submitted by the operators of the plants to the USNRC in compliance with the USNRC Regulatory Guide 1.21, ''Measuring, Evaluating, and Reporting Radioactivity in Solid Wastes and Releases of Radioactive Materials in Liquid and Gaseous Effluents from Light-Water-Cooled Nuclear Power Plants.''more » The data on releases in the calendar year 1986 include information from 69 plants representing 87 reactors and contain approximately 19,000 entries. Since all the information is contained in a computer data base management system, entry and rapidly respond to inquiries about the data set and to generate computer readable subsets of the data. Such a subset is used as input to the computer program which generates the annual report, ''Population Dose Commitments Due to Radioactive Releases from Nuclear Power Plant Sites,'' prepared by Pacific Northwest Laboratory for the USNRC. BNL began maintaining this data base for the USNRC with the 1978 information and has added information to the data base for each succeeding year. An annual report summarizing the information for each year, prepared by BNL, and published by the USNRC, is available to the general public. Prior to 1978, annual reports were prepared by the USNRC and are available for the years 1972--1977; however, the information for these years is not in a computer accessible data base.« less

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

Coherent quantum dynamics of a superconducting flux qubit.

PubMed

Chiorescu, I; Nakamura, Y; Harmans, C J P M; Mooij, J E

2003-03-21

We have observed coherent time evolution between two quantum states of a superconducting flux qubit comprising three Josephson junctions in a loop. The superposition of the two states carrying opposite macroscopic persistent currents is manipulated by resonant microwave pulses. Readout by means of switching-event measurement with an attached superconducting quantum interference device revealed quantum-state oscillations with high fidelity. Under strong microwave driving, it was possible to induce hundreds of coherent oscillations. Pulsed operations on this first sample yielded a relaxation time of 900 nanoseconds and a free-induction dephasing time of 20 nanoseconds. These results are promising for future solid-state quantum computing.

Computation of turbulence and dispersion of cork in the NETL riser

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

Jiradilok, Veeraya; Gidaspow, Dimitri; Breault, R.W.

The knowledge of dispersion coefficients is essential for reliable design of gasifiers. However, a literature review had shown that dispersion coefficients in fluidized beds differ by more than five orders of magnitude. This study presents a comparison of the computed axial solids dispersion coefficients for cork particles to the NETL riser cork data. The turbulence properties, the Reynolds stresses, the granular temperature spectra and the radial and axial gas and solids dispersion coefficients are computed. The standard kinetic theory model described in Gidaspow’s 1994 book, Multiphase Flow and Fluidization, Academic Press and the IIT and Fluent codes were used tomore » compute the measured axial solids volume fraction profiles for flow of cork particles in the NETL riser. The Johnson–Jackson boundary conditions were used. Standard drag correlations were used. This study shows that the computed solids volume fractions for the low flux flow are within the experimental error of those measured, using a two-dimensional model. At higher solids fluxes the simulated solids volume fractions are close to the experimental measurements, but deviate significantly at the top of the riser. This disagreement is due to use of simplified geometry in the two-dimensional simulation. There is a good agreement between the experiment and the three-dimensional simulation for a high flux condition. This study concludes that the axial and radial gas and solids dispersion coefficients in risers operating in the turbulent flow regime can be computed using a multiphase computational fluid dynamics model.« less

Easy-Going On-Spectrometer Optimisation of Phase Modulated Homonuclear Decoupling Sequences in Solid-State NMR

NASA Astrophysics Data System (ADS)

Grimminck, Dennis L. A. G.; Vasa, Suresh K.; Meerts, W. Leo; Kentgens, P. M.

2011-06-01

A global optimisation scheme for phase modulated proton homonuclear decoupling sequences in solid-state NMR is presented. Phase modulations, parameterised by DUMBO Fourier coefficients, were optimized using a Covariance Matrix Adaptation Evolution Strategies algorithm. Our method, denoted EASY-GOING homonuclear decoupling, starts with featureless spectra and optimises proton-proton decoupling, during either proton or carbon signal detection. On the one hand, our solutions closely resemble (e)DUMBO for moderate sample spinning frequencies and medium radio-frequency (rf) field strengths. On the other hand, the EASY-GOING approach resulted in a superior solution, achieving significantly better resolved proton spectra at very high 680 kHz rf field strength. N. Hansen, and A. Ostermeier. Evol. Comput. 9 (2001) 159-195 B. Elena, G. de Paepe, L. Emsley. Chem. Phys. Lett. 398 (2004) 532-538

Solid state VRX CT detector

NASA Astrophysics Data System (ADS)

DiBianca, Frank A.; Melnyk, Roman; Sambari, Aniket; Jordan, Lawrence M.; Laughter, Joseph S.; Zou, Ping

2000-04-01

A technique called Variable-Resolution X-ray (VRX) detection that greatly increases the spatial resolution in computed tomography (CT) and digital radiography (DR) is presented. The technique is based on a principle called 'projective compression' that allows the resolution element of a CT detector to scale with the subject or field size. For very large (40 - 50 cm) field sizes, resolution exceeding 2 cy/mm is possible and for very small fields, microscopy is attainable with resolution exceeding 100 cy/mm. Preliminary results from a 576-channel solid-state detector are presented. The detector has a dual-arm geometry and is comprised of CdWO4 scintillator crystals arranged in 24 modules of 24 channels/module. The scintillators are 0.85 mm wide and placed on 1 mm centers. Measurements of signal level, MTF and SNR, all versus detector angle, are presented.

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.

Fabrication of a stretchable solid-state micro-supercapacitor array.

PubMed

Kim, Daeil; Shin, Gunchul; Kang, Yu Jin; Kim, Woong; Ha, Jeong Sook

2013-09-24

We fabricated a stretchable micro-supercapacitor array with planar SWCNT electrodes and an ionic liquid-based triblock copolymer electrolyte. The mechanical stability of the entire supercapacitor array upon stretching was obtained by adopting strategic design concepts. First, the narrow and long serpentine metallic interconnections were encapsulated with polyimide thin film to ensure that they were within the mechanical neutral plane. Second, an array of two-dimensional planar micro-supercapacitor with SWCNT electrodes and an ion-gel-type electrolyte was made to achieve all-solid-state energy storage devices. The formed micro-supercapacitor array showed excellent performances which were stable over stretching up to 30% without any noticeable degradation. This work shows the strong potential of a stretchable micro-supercapacitor array in applications such as wearable computers, power dressing, electronic newspapers, paper-like mobile phones, and other easily collapsible gadgets.

Noise in solid-state nanopores

PubMed Central

Smeets, R. M. M.; Keyser, U. F.; Dekker, N. H.; Dekker, C.

2008-01-01

We study ionic current fluctuations in solid-state nanopores over a wide frequency range and present a complete description of the noise characteristics. At low frequencies (f ≲ 100 Hz) we observe 1/f-type of noise. We analyze this low-frequency noise at different salt concentrations and find that the noise power remarkably scales linearly with the inverse number of charge carriers, in agreement with Hooge's relation. We find a Hooge parameter α = (1.1 ± 0.1) × 10−4. In the high-frequency regime (f ≳ 1 kHz), we can model the increase in current power spectral density with frequency through a calculation of the Johnson noise. Finally, we use these results to compute the signal-to-noise ratio for DNA translocation for different salt concentrations and nanopore diameters, yielding the parameters for optimal detection efficiency. PMID:18184817

Noise in solid-state nanopores.

PubMed

Smeets, R M M; Keyser, U F; Dekker, N H; Dekker, C

2008-01-15

We study ionic current fluctuations in solid-state nanopores over a wide frequency range and present a complete description of the noise characteristics. At low frequencies (f approximately < 100 Hz) we observe 1/f-type of noise. We analyze this low-frequency noise at different salt concentrations and find that the noise power remarkably scales linearly with the inverse number of charge carriers, in agreement with Hooge's relation. We find a Hooge parameter alpha = (1.1 +/- 0.1) x 10(-4). In the high-frequency regime (f approximately > 1 kHz), we can model the increase in current power spectral density with frequency through a calculation of the Johnson noise. Finally, we use these results to compute the signal-to-noise ratio for DNA translocation for different salt concentrations and nanopore diameters, yielding the parameters for optimal detection efficiency.

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

PubMed

Cuny, Jérôme; Furet, Eric; Gautier, Régis; Le Pollès, Laurent; Pickard, Chris J; d'Espinose de Lacaillerie, Jean-Baptiste

2009-12-21

The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

10-Qubit Entanglement and Parallel Logic Operations with a Superconducting Circuit

NASA Astrophysics Data System (ADS)

Song, Chao; Xu, Kai; Liu, Wuxin; Yang, Chui-ping; Zheng, Shi-Biao; Deng, Hui; Xie, Qiwei; Huang, Keqiang; Guo, Qiujiang; Zhang, Libo; Zhang, Pengfei; Xu, Da; Zheng, Dongning; Zhu, Xiaobo; Wang, H.; Chen, Y.-A.; Lu, C.-Y.; Han, Siyuan; Pan, Jian-Wei

2017-11-01

Here we report on the production and tomography of genuinely entangled Greenberger-Horne-Zeilinger states with up to ten qubits connecting to a bus resonator in a superconducting circuit, where the resonator-mediated qubit-qubit interactions are used to controllably entangle multiple qubits and to operate on different pairs of qubits in parallel. The resulting 10-qubit density matrix is probed by quantum state tomography, with a fidelity of 0.668 ±0.025 . Our results demonstrate the largest entanglement created so far in solid-state architectures and pave the way to large-scale quantum computation.

10-Qubit Entanglement and Parallel Logic Operations with a Superconducting Circuit.

PubMed

Song, Chao; Xu, Kai; Liu, Wuxin; Yang, Chui-Ping; Zheng, Shi-Biao; Deng, Hui; Xie, Qiwei; Huang, Keqiang; Guo, Qiujiang; Zhang, Libo; Zhang, Pengfei; Xu, Da; Zheng, Dongning; Zhu, Xiaobo; Wang, H; Chen, Y-A; Lu, C-Y; Han, Siyuan; Pan, Jian-Wei

2017-11-03

Here we report on the production and tomography of genuinely entangled Greenberger-Horne-Zeilinger states with up to ten qubits connecting to a bus resonator in a superconducting circuit, where the resonator-mediated qubit-qubit interactions are used to controllably entangle multiple qubits and to operate on different pairs of qubits in parallel. The resulting 10-qubit density matrix is probed by quantum state tomography, with a fidelity of 0.668±0.025. Our results demonstrate the largest entanglement created so far in solid-state architectures and pave the way to large-scale quantum computation.

Innovate Literacy Instruction with a Classroom Computer: A Solid Rationale for the Integration of Specific Digital Tools

ERIC Educational Resources Information Center

McAdams, Laurie

2013-01-01

The digital age has impacted education and how teachers prepare students to master 21st century literacies. Numerous national, state, and local entities have made the integration of technology into the literacy curriculum a priority, and teachers are becoming more proficient with their use of digital tools. However, integrating technology to…

Missile Systems Maintenance, AFSC 411XOB/C.

DTIC Science & Technology

1988-04-01

technician’s rating. A statistical measurement of their agreement, known as the interrater reliability (as assessed through components of variance of...senior technician’s ratings. A statistical measurement of their agreement, known as the interrater reliability (as assessed through components of...FABRICATION TRANSITORS *INPUT/OUTPUT (PERIPHERAL) DEVICES SOLID-STATE SPECIAL PURPOSE DEVICES COMPUTER MICRO PROCESSORS AND PROGRAMS POWER SUPPLIES

A Computational Study of Rare Gas Clusters: Stepping Stones to the Solid State

ERIC Educational Resources Information Center

Glendening, Eric D.; Halpern, Arthur M.

2012-01-01

An upper-level undergraduate or beginning graduate project is described in which students obtain the Lennard-Jones 6-12 potential parameters for Ne[subscript 2] and Ar[subscript 2] from ab initio calculations and use the results to express pairwise interactions between the atoms in clusters containing up to N = 60 atoms. The students use simulated…

Preserving electron spin coherence in solids by optimal dynamical decoupling.

PubMed

Du, Jiangfeng; Rong, Xing; Zhao, Nan; Wang, Ya; Yang, Jiahui; Liu, R B

2009-10-29

To exploit the quantum coherence of electron spins in solids in future technologies such as quantum computing, it is first vital to overcome the problem of spin decoherence due to their coupling to the noisy environment. Dynamical decoupling, which uses stroboscopic spin flips to give an average coupling to the environment that is effectively zero, is a particularly promising strategy for combating decoherence because it can be naturally integrated with other desired functionalities, such as quantum gates. Errors are inevitably introduced in each spin flip, so it is desirable to minimize the number of control pulses used to realize dynamical decoupling having a given level of precision. Such optimal dynamical decoupling sequences have recently been explored. The experimental realization of optimal dynamical decoupling in solid-state systems, however, remains elusive. Here we use pulsed electron paramagnetic resonance to demonstrate experimentally optimal dynamical decoupling for preserving electron spin coherence in irradiated malonic acid crystals at temperatures from 50 K to room temperature. Using a seven-pulse optimal dynamical decoupling sequence, we prolonged the spin coherence time to about 30 mus; it would otherwise be about 0.04 mus without control or 6.2 mus under one-pulse control. By comparing experiments with microscopic theories, we have identified the relevant electron spin decoherence mechanisms in the solid. Optimal dynamical decoupling may be applied to other solid-state systems, such as diamonds with nitrogen-vacancy centres, and so lay the foundation for quantum coherence control of spins in solids at room temperature.

Ion conduction in crystalline superionic solids and its applications

NASA Astrophysics Data System (ADS)

Chandra, Angesh

2014-06-01

Superionic solids an area of multidisciplinary research activity, incorporates to study the physical, chemical and technological aspects of rapid ion movements within the bulk of the special class of ionic materials. It is an emerging area of materials science, as these solids show tremendous technological scopes to develop wide variety of solid state electrochemical devices such as batteries, fuel cells, supercapacitors, sensors, electrochromic displays (ECDs), memories, etc. These devices have wide range of applicabilities viz. power sources for IC microchips to transport vehicles, novel sensors for controlling atmospheric pollution, new kind of memories for computers, smart windows/display panels, etc. The field grew with a rapid pace since then, especially with regards to designing new materials as well as to explore their device potentialities. Amongst the known superionic solids, fast Ag+ ion conducting crystalline solid electrolytes are attracted special attention due to their relatively higher room temperature conductivity as well as ease of materials handling/synthesis. Ion conduction in these electrolytes is very much interesting part of today. In the present review article, the ion conducting phenomenon and some device applications of crystalline/polycrystalline superionic solid electrolytes have been reviewed in brief. Synthesis and characterization tools have also been discussed in the present review article.

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.

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.

Natural abundance (25)Mg solid-state NMR of mg oxyanion systems: a combined experimental and computational study.

PubMed

Cahill, Lindsay S; Hanna, John V; Wong, Alan; Freitas, Jair C C; Yates, Jonathan R; Harris, Robin K; Smith, Mark E

2009-09-28

Solid-state (25)Mg magic angle spinning nuclear magnetic resonance (MAS NMR) data are reported from a range of organic and inorganic magnesium-oxyanion compounds at natural abundance. To constrain the determination of the NMR interaction parameters (delta(iso), chi(Q), eta(Q)) data have been collected at three external magnetic fields (11.7, 14.1 and 18.8 T). Corresponding NMR parameters have also been calculated by using density functional theory (DFT) methods using the GIPAW approach, with good correlations being established between experimental and calculated values of both chi(Q) and delta(iso). These correlations demonstrate that the (25)Mg NMR parameters are very sensitive to the structure, with small changes in the local Mg(2+) environment and the overall hydration state profoundly affecting the observed spectra. The observations suggest that (25)Mg NMR spectroscopy is a potentially potent probe for addressing some key problems in inorganic materials and of metal centres in biologically relevant molecules.

Origins of Singlet Fission in Solid Pentacene from an ab initio Green's Function Approach

NASA Astrophysics Data System (ADS)

Refaely-Abramson, Sivan; da Jornada, Felipe H.; Louie, Steven G.; Neaton, Jeffrey B.

2017-12-01

We develop a new first-principles approach to predict and understand rates of singlet fission with an ab initio Green's-function formalism based on many-body perturbation theory. Starting with singlet and triplet excitons computed from a G W plus Bethe-Salpeter equation approach, we calculate the exciton-biexciton coupling to lowest order in the Coulomb interaction, assuming a final state consisting of two noninteracting spin-correlated triplets with finite center-of-mass momentum. For crystalline pentacene, symmetries dictate that the only purely Coulombic fission decay process from a bright singlet state requires a final state consisting of two inequivalent nearly degenerate triplets of nonzero, equal and opposite, center-of-mass momenta. For such a process, we predict a singlet lifetime of 30-70 fs, in very good agreement with experimental data, indicating that this process can dominate singlet fission in crystalline pentacene. Our approach is general and provides a framework for predicting and understanding multiexciton interactions in solids.

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.

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

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

Lawler, Keith V.; Childs, Bradley C.; Mast, Daniel S.

The molecular and electronic structures for the Group 7b heptoxides were investigated by computational methods as both isolated molecules and in the solid-state. The metal-oxygen-metal bending angle of the single molecule increased with increasing atomic number, with Re 2O 7 preferring a linear structure. Natural bond orbital and localized orbital bonding analyses indicate that there is a three-center covalent bond between the metal atoms and the bridging oxygen, and the increasing ionic character of the bonds favors larger bond angles. The calculations accurately reproduce the experimental crystal structures within a few percent. Analysis of the band structures and density ofmore » states shows similar bonding for all of the solid-state heptoxides, including the presence of the three-center covalent bond. DFT+U simulations show that PBE-D3 underpredicts the band gap by ~0.2 eV due to an under-correlation of the metal d conducting states. As a result, homologue and compression studies show that Re 2O 7 adopts a polymeric structure because the Re-oxide tetrahedra are easily distorted by packing stresses to form additional three-center covalent bonds.« less

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.

A Novel Disintegration Tester for Solid Dosage Forms Enabling Adjustable Hydrodynamics.

PubMed

Kindgen, Sarah; Rach, Regine; Nawroth, Thomas; Abrahamsson, Bertil; Langguth, Peter

2016-08-01

A modified in vitro disintegration test device was designed that enables the investigation of the influence of hydrodynamic conditions on disintegration of solid oral dosage forms. The device represents an improved derivative of the compendial PhEur/USP disintegration test device. By the application of a computerized numerical control, a variety of physiologically relevant moving velocities and profiles can be applied. With the help of computational fluid dynamics, the hydrodynamic and mechanical forces present in the probe chamber were characterized for a variety of device moving speeds. Furthermore, a proof of concept study aimed at the investigation of the influence of hydrodynamic conditions on disintegration times of immediate release tablets. The experiments demonstrated the relevance of hydrodynamics for tablet disintegration, especially in media simulating the fasted state. Disintegration times increased with decreasing moving velocity. A correlation between experimentally determined disintegration times and computational fluid dynamics predicted shear stress on tablet surface was established. In conclusion, the modified disintegration test device is a valuable tool for biorelevant in vitro disintegration testing of solid oral dosage forms. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

T-dependence of the vibrational dynamics of IBP/diME-β-CD in solid state: A FT-IR spectral and quantum chemical study

NASA Astrophysics Data System (ADS)

Crupi, V.; Guella, G.; Majolino, D.; Mancini, I.; Rossi, B.; Stancanelli, R.; Venuti, V.; Verrocchio, P.; Viliani, G.

2010-05-01

Solid inclusion complex of the non-steroidal anti-inflammatory drug Ibuprofen (IBP, (2-[4-(2-methylpropyl)phenyl]-propanoic acid) with (2,6-dimethyl)-β-cyclodextrin (diME-β-CD) has been investigated by Fourier transform infrared spectroscopy in attenuated total reflectance geometry (FTIR-ATR spectroscopy) and numerical simulation. The complexation-induced changes in the FTIR-ATR spectrum of IBP have been interpreted by comparison with the theoretical vibrational wavenumbers and IR intensities of dimeric structures of IBP, derived from symmetric hydrogen bonding of the two carboxylic groups, computed by using Density Functional Theory (DFT) calculations. From temperature-dependent studies, the enthalpy change ΔH associated with the binding of IBP with diME-β-CD for 1:1 stoichiometry, in solid phase, has been estimated.

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

Solid State Division progress report for period ending September 30, 1993

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

Green, P.H.; Hinton, L.W.

1994-08-01

This report covers research progress in the Solid State Division from April 1, 1992, to September 30, 1993. During this period, the division conducted a broad, interdisciplinary materials research program with emphasis on theoretical solid state physics, neutron scattering, synthesis and characterization of materials, ion beam and laser processing, and the structure of solids and surfaces. This research effort was enhanced by new capabilities in atomic-scale materials characterization, new emphasis on the synthesis and processing of materials, and increased partnering with industry and universities. The theoretical effort included a broad range of analytical studies, as well as a new emphasismore » on numerical simulation stimulated by advances in high-performance computing and by strong interest in related division experimental programs. Superconductivity research continued to advance on a broad front from fundamental mechanisms of high-temperature superconductivity to the development of new materials and processing techniques. The Neutron Scattering Program was characterized by a strong scientific user program and growing diversity represented by new initiatives in complex fluids and residual stress. The national emphasis on materials synthesis and processing was mirrored in division research programs in thin-film processing, surface modification, and crystal growth. Research on advanced processing techniques such as laser ablation, ion implantation, and plasma processing was complemented by strong programs in the characterization of materials and surfaces including ultrahigh resolution scanning transmission electron microscopy, atomic-resolution chemical analysis, synchrotron x-ray research, and scanning tunneling microscopy.« less

Thermomechanical CSM analysis of a superheater tube in transient state

NASA Astrophysics Data System (ADS)

Taler, Dawid; Madejski, Paweł

2011-12-01

The paper presents a thermomechanical computational solid mechanics analysis (CSM) of a pipe "double omega", used in the steam superheaters in circulating fluidized bed (CFB) boilers. The complex cross-section shape of the "double omega" tubes requires more precise analysis in order to prevent from failure as a result of the excessive temperature and thermal stresses. The results have been obtained using the finite volume method for transient state of superheater. The calculation was carried out for the section of pipe made of low-alloy steel.

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.

Utilization of parallel processing in solving the inviscid form of the average-passage equation system for multistage turbomachinery

NASA Technical Reports Server (NTRS)

Mulac, Richard A.; Celestina, Mark L.; Adamczyk, John J.; Misegades, Kent P.; Dawson, Jef M.

1987-01-01

A procedure is outlined which utilizes parallel processing to solve the inviscid form of the average-passage equation system for multistage turbomachinery along with a description of its implementation in a FORTRAN computer code, MSTAGE. A scheme to reduce the central memory requirements of the program is also detailed. Both the multitasking and I/O routines referred to are specific to the Cray X-MP line of computers and its associated SSD (Solid-State Disk). Results are presented for a simulation of a two-stage rocket engine fuel pump turbine.

Real-time control system for adaptive resonator

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

Flath, L; An, J; Brase, J

2000-07-24

Sustained operation of high average power solid-state lasers currently requires an adaptive resonator to produce the optimal beam quality. We describe the architecture of a real-time adaptive control system for correcting intra-cavity aberrations in a heat capacity laser. Image data collected from a wavefront sensor are processed and used to control phase with a high-spatial-resolution deformable mirror. Our controller takes advantage of recent developments in low-cost, high-performance processor technology. A desktop-based computational engine and object-oriented software architecture replaces the high-cost rack-mount embedded computers of previous systems.

CREE: Making the Switch

ScienceCinema

Grider, David; Palmer, John

2018-05-11

CREE, with the help of ARPA-E funding, has developed a Silicon Carbide (SIC) transistor which can be used to create solid state transformers capable of meeting the unique needs of the emerging smart grid. SIC transistors are different from common silicon computer chips in that they handle grid scale voltages with ease and their high frequency switching is well suited to the intermittent nature of renewable energy generation.

GMRT servo system : overview of the upgrades

NASA Astrophysics Data System (ADS)

Bagde, Shailendra

The servo system of the GMRT, designed in the early 1990s by BARC and subsequently commissioned in the antennas by 1996, is a classical nested loop control system. Some of its major subsystems are undergoing significant upgrades to increase reliability, reduce maintenance and overcome obsolescence of components. These include the solid-state interlock system, a PC104 based servo control computer, and advanced BLDC drives and motors.

A life in science

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

Mott, N.

This book is an autobiography by the 1977 Nobel Prize Winner for Physics. It spans a period of extensive development in physics, such as the beginning of quantum mechanics and its subsequent applications to solid-state physics. The author reveals his insights that have advanced microelectronics, computers and telecommunications and explains his views on issues such as the role of religion for scientists and the nuclear weapons debate.

Active Reliability Engineering - Technical Concept and Program Plan. A Solid-State Systems Approach to Increased Reliability and Availability in Military Systems.

DTIC Science & Technology

1983-10-05

battle damage. Others are local electrical power and cooling disruptions. Again, a highly critical function is lost if its computer site is destroyed. A...formalized design of the test bed to meet the requirements of the functional description and goals of the program. AMTEC --Z3IT TASKS: 610, 710, 810

Transitional circuitry for studying the properties of DNA

NASA Astrophysics Data System (ADS)

Trubochkina, N.

2018-01-01

The article is devoted to a new view of the structure of DNA as an intellectual scheme possessing the properties of logic and memory. The theory of transient circuitry, developed by the author for optimal computer circuits, revealed an amazing structural similarity between mathematical models of transition silicon elements and logic and memory circuits of solid state transient circuitry and atomic models of parts of DNA.

Probing the Oxygen Environment in UO22+ by Solid-State O-17 Nuclear Magnetic Resonance Spectroscopy and Relativistic Density Functional Calculations

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

Cho, Herman M.; De Jong, Wibe A.; Soderquist, Chuck Z.

A combined theoretical and solid-state O-17 NMR study of the electronic structure of the uranyl ion UO22+ in (NH4)4UO2(CO3)3 and rutherfordine UO2CO3 is presented, the former representing a system with a hydrogen-bonding environment around the uranyl oxygens, and the latter exemplifying a uranyl environment without hydrogens. A fully relativistic ab initio treatment reveals unique features of the U-O covalent bond, including the finding of O-17 chemical shift anisotropies that are among the largest ever reported (>1200 ppm). Computational results for the oxygen electric field gradient tensor are found to be consistently larger in magnitude than experimental solid-state O-17 NMR measurementsmore » in a 7.05 T magnetic field indicate. A modified version of the Solomon theory of the two-spin echo amplitude for a spin-5/2 nucleus is developed and applied to the analysis of the O-17 echo signal of UO22+. The William R. Wiley environmental Molecular Sciences Laboratory is a US Department of Energy national scientific user facility located at Pacific Northwest National Laboratory (PNNL) in Richland, Washington. PNNL is operated by Battelle for the US Department of Energy.« less

Synthesis of Pyridine– and Pyrazine–BF 3 Complexes and Their Characterization in Solution and Solid State

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

Chénard, Etienne; Sutrisno, Andre; Zhu, Lingyang

2016-03-31

Following the discovery of the redox-active 1,4- bis-BF 3-quinoxaline complex, we undertook a structure- activity study with the objective to understand the active nature of the quinoxaline complex. Through systematic synthesis and characterization, we have compared complexes prepared from pyridine and pyrazine derivatives, as heterocyclic core analogues. This paper reports the structural requirements that give rise to the electrochemical features of the 1,4-bis-BF 3-quinoxaline adduct. Using solution and solidstate NMR spectroscopy, the role of aromatic ring fusion and nitrogen incorporation in bonding and electronics was elucidated. We establish the boron atom location and its interaction with its environment from 1Dmore » and 2D solution NMR, X-ray diffraction analysis, and 11B solid-state NMR experiments. Crystallographic analysis of single crystals helped to correlate the boron geometry with 11B quadrupolar coupling constant (CQ) and asymmetry parameter (ηQ), extracted from 11B solid-state NMR spectra. Additionally, computations based on density functional theory were performed to predict electrochemical behavior of the BF 3-heteroaromatic complexes. We then experimentally measured electrochemical potential using cyclic voltammetry and found that the redox potentials and CQ values are similarly affected by electronic changes in the complexes.« less

New fluorescent azo-Schiff base Cu(II) and Zn(II) metal chelates; spectral, structural, electrochemical, photoluminescence and computational studies

NASA Astrophysics Data System (ADS)

Purtas, Fatih; Sayin, Koray; Ceyhan, Gokhan; Kose, Muhammet; Kurtoglu, Mukerrem

2017-06-01

A new Schiff base containing azo chromophore group obtained by condensation of 2-hydroxy-4-[(E)-phenyldiazenyl]benzaldehyde with 3,4-dimethylaniline (HL) are used for the syntheses of new copper(II) and zinc(II) chelates, [Cu(L)2], and [Zn(L)2], and characterized by physico-chemical and spectroscopic methods such as 1H and 13C NMR, IR, UV.-Vis. and elemental analyses. The solid state structure of the ligand was characterized by single crystal X-ray diffraction study. X-ray diffraction data was then used to calculate the harmonic oscillator model of aromaticity (HOMA) indexes for the rings so as to investigate of enol-imine and keto-amine tautomeric forms in the solid state. The phenol ring C10-C15 shows a considerable deviation from the aromaticity with HOMA value of 0.837 suggesting the shift towards the keto-amine tautomeric form in the solid state. The analytical data show that the metal to ligand ratio in the chelates was found to be 1:2. Theoretical calculations of the possible isomers of the ligand and two metal complexes are performed by using B3LYP method. Electrochemical and photoluminescence properties of the synthesized azo-Schiff bases were also investigated.

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).

Nanoscale Bio-engineering Solutions for Space Exploration: The Nanopore Sequencer

NASA Technical Reports Server (NTRS)

Stolc, Viktor; Cozmuta, Ioana

2004-01-01

Characterization of biological systems at the molecular level and extraction of essential information for nano-engineering design to guide the nano-fabrication of solid-state sensors and molecular identification devices is a computational challenge. The alpha hemolysin protein ion channel is used as a model system for structural analysis of nucleic acids like DNA. Applied voltage draws a DNA strand and surrounding ionic solution through the biological nanopore. The subunits in the DNA strand block ion flow by differing amounts. Atomistic scale simulations are employed using NASA supercomputers to study DNA translocation, with the aim to enhance single DNA subunit identification. Compared to protein channels, solid-state nanopores offer a better temporal control of the translocation of DNA and the possibility to easily tune its chemistry to increase the signal resolution. Potential applications for NASA missions, besides real-time genome sequencing include astronaut health, life detection and decoding of various genomes.

Nanoscale Bioengineering Solutions for Space Exploration the Nanopore Sequencer

NASA Technical Reports Server (NTRS)

Ioana, Cozmuta; Viktor, Stoic

2005-01-01

Characterization of biological systems at the molecular level and extraction of essential information for nano-engineering design to guide the nano-fabrication of solid-state sensors and molecular identification devices is a computational challenge. The alpha hemolysin protein ion channel is used as a model system for structural analysis of nucleic acids like DNA. Applied voltage draws a DNA strand and surrounding ionic solution through the biological nanopore. The subunits in the DNA strand block ion flow by differing amounts. Atomistic scale simulations are employed using NASA supercomputers to study DNA translocation. with the aim to enhance single DNA subunit identification. Compared to protein channels, solid-state nanopores offer a better temporal control of the translocation of DNA and the possibility to easily tune its chemistry to increase the signal resolution. Potential applications for NASA missions, besides real-time genome sequencing include astronaut health, life detection and decoding of various genomes. http://phenomrph.arc.nasa.gov/index.php

Solid state power controllers

NASA Technical Reports Server (NTRS)

Gibbs, R. S.

1973-01-01

The rationale, analysis, design, breadboarding and testing of the incremental functional requirements are reported that led to the development of prototype 1 and 5 Amp dc and 1 Amp ac solid state power controllers (SSPC's). The SSPC's are to be considered for use as a replacement of electro-mechanical relays and circuit breakers in future spacecraft and aircraft. They satisfy the combined function of both the relay and circuit breaker and can be remotely controlled by small signals, typically 10 mA, 5 to 28 Vdc. They have the advantage over conventional relay/circuit breaker systems in that they can be located near utilization equipment and the primary ac or dc bus. The low level control, trip indication and status signals can be circuited by small guage wire for control, computer interface, logic, electrical multiplexing, unboard testing, and power management and distribution purposes. This results in increased system versatility at appreciable weight saving and increased reliability.

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.

Near-Infrared Ag2S Quantum Dots-Based DNA Logic Gate Platform for miRNA Diagnostics.

PubMed

Miao, Peng; Tang, Yuguo; Wang, Bidou; Meng, Fanyu

2016-08-02

Dysregulation of miRNA expression is correlated with the development and progression of many diseases. These miRNAs are regarded as promising biomarkers. However, it is challenging to measure these low abundant molecules without employing time-consuming radioactive labeling or complex amplification strategies. Here, we present a DNA logic gate platform for miRNA diagnostics with fluorescence outputs from near-infrared (NIR) Ag2S quantum dots (QDs). Carefully designed toehold exchange-mediated strand displacements with different miRNA inputs occur on a solid-state interface, which control QDs release from solid-state interface to solution, responding to multiplex information on initial miRNAs. Excellent fluorescence emission properties of NIR Ag2S QDs certify the great prospect for amplification-free and sensitive miRNA assay. We demonstrate the potential of this platform by achieving femtomolar level miRNA analysis and the versatility of a series of logic circuits computation.

Diffusion and interactions of interstitials in hard-sphere interstitial solid solutions

NASA Astrophysics Data System (ADS)

van der Meer, Berend; Lathouwers, Emma; Smallenburg, Frank; Filion, Laura

2017-12-01

Using computer simulations, we study the dynamics and interactions of interstitial particles in hard-sphere interstitial solid solutions. We calculate the free-energy barriers associated with their diffusion for a range of size ratios and densities. By applying classical transition state theory to these free-energy barriers, we predict the diffusion coefficients, which we find to be in good agreement with diffusion coefficients as measured using event-driven molecular dynamics simulations. These results highlight that transition state theory can capture the interstitial dynamics in the hard-sphere model system. Additionally, we quantify the interactions between the interstitials. We find that, apart from excluded volume interactions, the interstitial-interstitial interactions are almost ideal in our system. Lastly, we show that the interstitial diffusivity can be inferred from the large-particle fluctuations alone, thus providing an empirical relationship between the large-particle fluctuations and the interstitial diffusivity.

Numerical study of the effects of surface topography and chemistry on the wetting transition using the string method

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

Zhang, Yanan, E-mail: ynzhang@suda.edu.cn; Ren, Weiqing, E-mail: matrw@nus.edu.sg; Institute of High Performance Computing, Singapore 138632

2014-12-28

Droplets on a solid surface patterned with microstructures can exhibit the composite Cassie-Baxter (CB) state or the wetted Wenzel state. The stability of the CB state is determined by the energy barrier separating it from the wetted state. In this work, we study the CB to Wenzel transition using the string method [E et al., J. Chem. Phys. 126, 164103 (2007); W. Ren and E. Vanden-Eijnden, J. Chem. Phys. 138, 134105 (2013)]. We compute the transition states and energy barriers for a three-dimensional droplet on patterned surfaces. The liquid-vapor coexistence is modeled using the mean field theory. Numerical results aremore » obtained for surfaces patterned with straight pillars and nails, respectively. It is found that on both type of surfaces, wetting occurs via infiltration of the liquid in a single groove. The reentrant geometry of nails creates large energy barrier for the wetting of the solid surface compared to straight pillars. We also study the effect of surface chemistry, pillar height, and inter-pillar spacing on the energy barrier and compare it with nails.« less

Demonstration of two-qubit algorithms with a superconducting quantum processor.

PubMed

DiCarlo, L; Chow, J M; Gambetta, J M; Bishop, Lev S; Johnson, B R; Schuster, D I; Majer, J; Blais, A; Frunzio, L; Girvin, S M; Schoelkopf, R J

2009-07-09

Quantum computers, which harness the superposition and entanglement of physical states, could outperform their classical counterparts in solving problems with technological impact-such as factoring large numbers and searching databases. A quantum processor executes algorithms by applying a programmable sequence of gates to an initialized register of qubits, which coherently evolves into a final state containing the result of the computation. Building a quantum processor is challenging because of the need to meet simultaneously requirements that are in conflict: state preparation, long coherence times, universal gate operations and qubit readout. Processors based on a few qubits have been demonstrated using nuclear magnetic resonance, cold ion trap and optical systems, but a solid-state realization has remained an outstanding challenge. Here we demonstrate a two-qubit superconducting processor and the implementation of the Grover search and Deutsch-Jozsa quantum algorithms. We use a two-qubit interaction, tunable in strength by two orders of magnitude on nanosecond timescales, which is mediated by a cavity bus in a circuit quantum electrodynamics architecture. This interaction allows the generation of highly entangled states with concurrence up to 94 per cent. Although this processor constitutes an important step in quantum computing with integrated circuits, continuing efforts to increase qubit coherence times, gate performance and register size will be required to fulfil the promise of a scalable technology.

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.

Out-of-equilibrium processes in suspensions of oppositely charged colloids: liquid-to-crystal nucleation and gel formation

NASA Astrophysics Data System (ADS)

Sanz, Eduardo

2009-03-01

We study the kinetics of the liquid-to-crystal transformation and of gel formation in colloidal suspensions of oppositely charged particles. We analyse, by means of both computer simulations and experiments, the evolution of a fluid quenched to a state point of the phase diagram where the most stable state is either a homogeneous crystalline solid or a solid phase in contact with a dilute gas. On the one hand, at high temperatures and high packing fractions, close to an ordered-solid/disordered-solid coexistence line, we find that the fluid-to-crystal pathway does not follow the minimum free energy route. On the other hand, a quench to a state point far from the ordered-crystal/disordered-crystal coexistence border is followed by a fluid-to-solid transition through the minimum free energy pathway. At low temperatures and packing fractions we observe that the system undergoes a gas-liquid spinodal decomposition that, at some point, arrests giving rise to a gel-like structure. Both our simulations and experiments suggest that increasing the interaction range favors crystallization over vitrification in gel-like structures. [4pt] In collaboration with Chantal Valeriani, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands and SUPA, School of Physics, University of Edinburgh, JCMB King's Buildings, Mayfield Road, Edinburgh EH9 3JZ, UK; Teun Vissers, Andrea Fortini, Mirjam E. Leunissen, and Alfons van Blaaderen, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University; Daan Frenke, FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands and Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, UK; and Marjolein Dijkstra, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University.

A modular inverse elastostatics approach to resolve the pressure-induced stress state for in vivo imaging based cardiovascular modeling.

PubMed

Peirlinck, Mathias; De Beule, Matthieu; Segers, Patrick; Rebelo, Nuno

2018-05-28

Patient-specific biomechanical modeling of the cardiovascular system is complicated by the presence of a physiological pressure load given that the imaged tissue is in a pre-stressed and -strained state. Neglect of this prestressed state into solid tissue mechanics models leads to erroneous metrics (e.g. wall deformation, peak stress, wall shear stress) which in their turn are used for device design choices, risk assessment (e.g. procedure, rupture) and surgery planning. It is thus of utmost importance to incorporate this deformed and loaded tissue state into the computational models, which implies solving an inverse problem (calculating an undeformed geometry given the load and the deformed geometry). Methodologies to solve this inverse problem can be categorized into iterative and direct methodologies, both having their inherent advantages and disadvantages. Direct methodologies are typically based on the inverse elastostatics (IE) approach and offer a computationally efficient single shot methodology to compute the in vivo stress state. However, cumbersome and problem-specific derivations of the formulations and non-trivial access to the finite element analysis (FEA) code, especially for commercial products, refrain a broad implementation of these methodologies. For that reason, we developed a novel, modular IE approach and implemented this methodology in a commercial FEA solver with minor user subroutine interventions. The accuracy of this methodology was demonstrated in an arterial tube and porcine biventricular myocardium model. The computational power and efficiency of the methodology was shown by computing the in vivo stress and strain state, and the corresponding unloaded geometry, for two models containing multiple interacting incompressible, anisotropic (fiber-embedded) and hyperelastic material behaviors: a patient-specific abdominal aortic aneurysm and a full 4-chamber heart model. Copyright © 2018 Elsevier Ltd. All rights reserved.

Learning ion solid interactions hands-on: An activity based, inquiry oriented, graduate course

NASA Astrophysics Data System (ADS)

Braunstein, Gabriel

2005-12-01

Experimental work, using state of the art instrumentation, is integrated with lectures in a "real life", learning by discovery approach, in the Ion-Solid Interactions graduate/undergraduate course offered by the Department of Physics of the University of Central Florida. The lecture component of the course covers the underlying physical principles, and related scientific and technological applications, associated with the interaction of energetic ions with matter. In the experimental section the students form small groups and perform a variety of projects, experimental and computational, as part of a participative, inquiry oriented, learning process. In the most recent offering of the class, the students deposited a compound semiconductor thin film by dual-gun sputtering deposition, where each group aimed at a different stoichiometry of the same compound (Zn1-xSxOy). Then they analyzed the composition using Rutherford backscattering spectrometry, measured electrical transport properties using Hall effect and conductivity measurements, and determined the band gap using spectrophotometry. Finally the groups shared their results and each wrote a 'journal-like' technical article describing the entire work. In a different assignment, each group also developed a Monte Carlo computer program ('TRIM-like') to simulate the penetration of ions into a solid, in ion implantation, calculating the stopping cross-sections with approximate models, taught in class, which can be analytically solved. The combination of classroom/laboratory activities is very well received by the students. They gain real life experience operating state of the art equipment, and working in teams, while performing research-like projects, and simultaneously they learn the theoretical foundations of the discipline.

Experimental and computational thermochemical study and solid-phase structure of 5,5-dimethylbarbituric acid.

PubMed

Roux, María Victoria; Notario, Rafael; Foces-Foces, Concepción; Temprado, Manuel; Ros, Francisco; Emel'yanenko, Vladimir N; Verevkin, Sergey P

2010-03-18

This paper reports an experimental and computational thermochemical study on 5,5-dimethylbarbituric acid and the solid-phase structure of the compound. The value of the standard (p(o) = 0.1 MPa) molar enthalpy of formation in the gas phase at T = 298.15 K has been determined. The energy of combustion was measured by static bomb combustion calorimetry, and from the result obtained, the standard molar enthalpy of formation in the crystalline state at T = 298.15 K was calculated as -(706.4 +/- 2.2) kJ x mol(-1). The enthalpy of sublimation was determined using a transference (transpiration) method in a saturated NB(2) stream, and a value of the enthalpy of sublimation at T = 298.15 K was derived as (115.8 +/- 0.5) kJ x mol(-1). From these results a value of -(590.6 +/- 2.3) kJ x mol(-1) for the gas-phase enthalpy of formation at T = 298.15 K was determined. Theoretical calculations at the G3 level were performed, and a study on molecular and electronic structure of the compound has been carried out. Calculated enthalpies of formation are in reasonable agreement with the experimental value. 5,5-Dimethylbarbituric acid was characterized by single crystal X-ray diffraction analysis. In the crystal structure, N-H...O=C hydrogen bonds lead to the formation of ribbons connected further by weak C-H...O=C hydrogen bonds into a three-dimensional network. The molecular and supramolecular structures observed in the solid state were also investigated in the gas phase by DFT calculations.

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.

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

Electronically excited and ionized states in condensed phase: Theory and applications

NASA Astrophysics Data System (ADS)

Sadybekov, Arman

Predictive modeling of chemical processes in silico is a goal of XXI century. While robust and accurate methods exist for ground-state properties, reliable methods for excited states are still lacking and require further development. Electronically exited states are formed by interactions of matter with light and are responsible for key processes in solar energy harvesting, vision, artificial sensors, and photovoltaic applications. The greatest challenge to overcome on our way to a quantitative description of light-induced processes is accurate inclusion of the effect of the environment on excited states. All above mentioned processes occur in solution or solid state. Yet, there are few methodologies to study excited states in condensed phase. Application of highly accurate and robust methods, such as equation-of-motion coupled-cluster theory EOM-CC, is limited by a high computational cost and scaling precluding full quantum mechanical treatment of the entire system. In this thesis we present successful application of the EOM-CC family of methods to studies of excited states in liquid phase and build hierarchy of models for inclusion of the solvent effects. In the first part of the thesis we show that a simple gasphase model is sufficient to quantitatively analyze excited states in liquid benzene, while the latter part emphasizes the importance of explicit treatment of the solvent molecules in the case of glycine in water solution. In chapter 2, we use a simple dimer model to describe exciton formation in liquid and solid benzene. We show that sampling of dimer structures extracted from the liquid benzene is sufficient to correctly predict exited-state properties of the liquid. Our calculations explain experimentally observed features, which helped to understand the mechanism of the excimer formation in liquid benzene. Furthermore, we shed light on the difference between dimer configurations in the first solvation shell of liquid benzene and in unit cell of solid benzene and discussed the impact of these differences on the formation of the excimer state. In chapter 3, we present a theoretical approach for calculating core-level states in condensed phase. The approach is based on EOM-CC and effective fragment potential (EFP) method. By introducing an approximate treatment of double excitations in the EOM-CCSD (EOM-CC with single and double substitutions) ansatz, we addressed poor convergence issues that are encountered for the core-level states and significantly reduced computational costs. While the approximations introduce relatively large errors in the absolute values of transition energies, the errors are systematic. Consequently, chemical shifts, changes in ionization energies relative to the reference systems, are reproduced reasonably well. By using different protonation forms of solvated glycine as a benchmark system, we showed that our protocol is capable of reproducing the experimental chemical shifts with a quantitative accuracy. The results demonstrate that chemical shifts are very sensitive to the solvent interactions and that explicit treatment of solvent, such as EFP, is essential for achieving quantitative accuracy. In chapter 4, we outline future directions and discuss possible applications of the developed computational protocol for prediction of core chemical shifts in larger systems.

Electronic structures of anatase (TiO2)1-x(TaON)x solid solutions: a first-principles study.

PubMed

Dang, Wenqiang; Chen, Hungru; Umezawa, Naoto; Zhang, Junying

2015-07-21

Sensitizing wide band gap photo-functional materials under visible-light irradiation is an important task for efficient solar energy conversion. Although nitrogen doping into anatase TiO2 has been extensively studied for this purpose, it is hard to increase the nitrogen content in anatase TiO2 because of the aliovalent nitrogen substituted for oxygen, leading to the formation of secondary phases or defects that hamper the migration of photoexcited charge carriers. In this paper, electronic structures of (TiO2)1-x(TaON)x (0 ≤ x ≤ 1) solid solutions, in which the stoichiometry is satisfied with the co-substitution of Ti for Ta along with O for N, are investigated within the anatase crystal structure using first-principles calculations. Our computational results show that the solid solutions have substantially narrower band gaps than TiO2, without introducing any localized energy states in the forbidden gap. In addition, in comparison with the pristine TiO2, the solid solution has a direct band gap when the content of TaON exceeds 0.25, which is advantageous to light absorption. The valence band maximum (VBM) of the solid solutions, which is mainly composed of N 2p states hybridized with O 2p, Ti 3d or Ta 5d orbitals, is higher in energy than that of pristine anatase TiO2 consisting of non-bonding O 2p states. On the other hand, incorporating TaON into TiO2 causes the formation of d-d bonding states through π interactions and substantially lowers the conduction band minimum (CBM) because of the shortened distance between some metal atoms. As a result, the anatase (TiO2)1-x(TaON)x is expected to become a promising visible-light absorber. In addition, some atomic configurations are found to possess exceptionally narrow band gaps.

Conformational and vibrational reassessment of solid paracetamol

NASA Astrophysics Data System (ADS)

Amado, Ana M.; Azevedo, Celeste; Ribeiro-Claro, Paulo J. A.

2017-08-01

This work provides an answer to the urge for a more detailed and accurate knowledge of the vibrational spectrum of the widely used analgesic/antipyretic drug commonly known as paracetamol. A comprehensive spectroscopic analysis - including infrared, Raman, and inelastic neutron scattering (INS) - is combined with a computational approach which takes account for the effects of intermolecular interactions in the solid state. This allows a full reassessment of the vibrational assignments for Paracetamol, thus preventing the propagation of incorrect data analysis and misassignments already found in the literature. In particular, the vibrational modes involving the hydrogen-bonded Nsbnd H and Osbnd H groups are correctly reallocated to bands shifted by up to 300 cm- 1 relatively to previous assignments.

On the crystal structure of the vaterite polymorph of CaCO3: a calcium-43 solid-state NMR and computational assessment.

PubMed

Burgess, Kevin M N; Bryce, David L

2015-02-01

The vaterite polymorph of CaCO3 has puzzled crystallographers for decades in part due to difficulties in obtaining single crystals. The multiple proposed structures for the vaterite polymorph of CaCO3 are assessed using a combined (43)Ca solid-state nuclear magnetic resonance (SSNMR) spectroscopic and computational approach. A combination of improved experimental and computational methods, along with a calibrated chemical shift scale and (43)Ca nuclear quadrupole moment, allow for improved insights relative to our earlier work (Bryce et al., J. Am. Chem. Soc. 2008, 130, 9282). Here, we synthesize a (43)Ca isotopically-enriched sample of vaterite and perform high-resolution quadrupolar SSNMR experiments including magic-angle spinning (MAS), double-rotation (DOR), and multiple-quantum (MQ) MAS experiments at magnetic field strengths of 9.4 and 21.1T. We identify one crystallographically unique Ca(2+) site in vaterite with a slight distribution in both chemical shifts and quadrupolar parameters. Both the experimental (43)Ca electric field gradient tensor and the isotropic chemical shift for vaterite are compared to those calculated with the gauge-including projector-augmented-wave (GIPAW) DFT method in an attempt to identify the model that best represents the crystal structure of vaterite. Simulations of (43)Ca DOR and MAS NMR spectra based on the NMR parameters computed for a total of 18 structural models for vaterite allow us to distinguish between these models. Among these 18, the P3221 and C2 structures provide simulated spectra and diffractograms in best agreement with all experimental data. Copyright © 2014 Elsevier Inc. All rights reserved.

BLENDING ANALYSIS FOR RADIOACTIVE SALT WASTE PROCESSING FACILITY

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

Lee, S.

2012-05-10

Savannah River National Laboratory (SRNL) evaluated methods to mix and blend the contents of the blend tanks to ensure the contents are properly blended before they are transferred from the blend tank such as Tank 21 and Tank 24 to the Salt Waste Processing Facility (SWPF) feed tank. The tank contents consist of three forms: dissolved salt solution, other waste salt solutions, and sludge containing settled solids. This paper focuses on developing the computational model and estimating the operation time of submersible slurry pump when the tank contents are adequately blended prior to their transfer to the SWPF facility. Amore » three-dimensional computational fluid dynamics approach was taken by using the full scale configuration of SRS Type-IV tank, Tank 21H. Major solid obstructions such as the tank wall boundary, the transfer pump column, and three slurry pump housings including one active and two inactive pumps were included in the mixing performance model. Basic flow pattern results predicted by the computational model were benchmarked against the SRNL test results and literature data. Tank 21 is a waste tank that is used to prepare batches of salt feed for SWPF. The salt feed must be a homogeneous solution satisfying the acceptance criterion of the solids entrainment during transfer operation. The work scope described here consists of two modeling areas. They are the steady state flow pattern calculations before the addition of acid solution for tank blending operation and the transient mixing analysis during miscible liquid blending operation. The transient blending calculations were performed by using the 95% homogeneity criterion for the entire liquid domain of the tank. The initial conditions for the entire modeling domain were based on the steady-state flow pattern results with zero second phase concentration. The performance model was also benchmarked against the SRNL test results and literature data.« less

Quantification of uncertainty in first-principles predicted mechanical properties of solids: Application to solid ion conductors

NASA Astrophysics Data System (ADS)

Ahmad, Zeeshan; Viswanathan, Venkatasubramanian

2016-08-01

Computationally-guided material discovery is being increasingly employed using a descriptor-based screening through the calculation of a few properties of interest. A precise understanding of the uncertainty associated with first-principles density functional theory calculated property values is important for the success of descriptor-based screening. The Bayesian error estimation approach has been built in to several recently developed exchange-correlation functionals, which allows an estimate of the uncertainty associated with properties related to the ground state energy, for example, adsorption energies. Here, we propose a robust and computationally efficient method for quantifying uncertainty in mechanical properties, which depend on the derivatives of the energy. The procedure involves calculating energies around the equilibrium cell volume with different strains and fitting the obtained energies to the corresponding energy-strain relationship. At each strain, we use instead of a single energy, an ensemble of energies, giving us an ensemble of fits and thereby, an ensemble of mechanical properties associated with each fit, whose spread can be used to quantify its uncertainty. The generation of ensemble of energies is only a post-processing step involving a perturbation of parameters of the exchange-correlation functional and solving for the energy non-self-consistently. The proposed method is computationally efficient and provides a more robust uncertainty estimate compared to the approach of self-consistent calculations employing several different exchange-correlation functionals. We demonstrate the method by calculating the uncertainty bounds for several materials belonging to different classes and having different structures using the developed method. We show that the calculated uncertainty bounds the property values obtained using three different GGA functionals: PBE, PBEsol, and RPBE. Finally, we apply the approach to calculate the uncertainty associated with the DFT-calculated elastic properties of solid state Li-ion and Na-ion conductors.

Solid-state molecular organometallic chemistry. Single-crystal to single-crystal reactivity and catalysis with light hydrocarbon substrates† †Electronic supplementary information (ESI) available: Full details of experimental details, spectroscopic and other analytical data, X-ray crystallography, catalytic conditions, and computational studies. CCDC 1539832–1539836. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc01491k

PubMed Central

Chadwick, F. Mark; McKay, Alasdair I.; Martinez-Martinez, Antonio J.; Rees, Nicholas H.; Krämer, Tobias

2017-01-01

Single-crystal to single-crystal solid/gas reactivity and catalysis starting from the precursor sigma-alkane complex [Rh(Cy2PCH2CH2PCy2)(η2η2-NBA)][BArF4] (NBA = norbornane; ArF = 3,5-(CF3)2C6H3) is reported. By adding ethene, propene and 1-butene to this precursor in solid/gas reactions the resulting alkene complexes [Rh(Cy2PCH2CH2PCy2)(alkene)x][BArF4] are formed. The ethene (x = 2) complex, [Rh(Cy2PCH2CH2PCy2)(ethene)2][BArF4]-Oct, has been characterized in the solid-state (single-crystal X-ray diffraction) and by solution and solid-state NMR spectroscopy. Rapid, low temperature recrystallization using solution methods results in a different crystalline modification, [Rh(Cy2PCH2CH2PCy2)(ethene)2][BArF4]-Hex, that has a hexagonal microporous structure (P6322). The propene complex (x = 1) [Rh(Cy2PCH2CH2PCy2)(propene)][BArF4] is characterized as having a π-bound alkene with a supporting γ-agostic Rh···H3C interaction at low temperature by single-crystal X-ray diffraction, variable temperature solution and solid-state NMR spectroscopy, as well as periodic density functional theory (DFT) calculations. A fluxional process occurs in both the solid-state and solution that is proposed to proceed via a tautomeric allyl-hydride. Gas/solid catalytic isomerization of d3-propene, H2C 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 CHCD3, using [Rh(Cy2PCH2CH2PCy2)(η2η2-NBA)][BArF4] scrambles the D-label into all possible positions of the propene, as shown by isotopic perturbation of equilibrium measurements for the agostic interaction. Periodic DFT calculations show a low barrier to H/D exchange (10.9 kcal mol–1, PBE-D3 level), and GIPAW chemical shift calculations guide the assignment of the experimental data. When synthesized using solution routes a bis-propene complex, [Rh(Cy2PCH2CH2PCy2)(propene)2][BArF4], is formed. [Rh(Cy2PCH2CH2PCy2)(butene)][BArF4] (x = 1) is characterized as having 2-butene bound as the cis-isomer and a single Rh···H3C agostic interaction. In the solid-state two low-energy fluxional processes are proposed. The first is a simple libration of the 2-butene that exchanges the agostic interaction, and the second is a butene isomerization process that proceeds via an allyl-hydride intermediate with a low computed barrier of 14.5 kcal mol–1. [Rh(Cy2PCH2CH2PCy2)(η2η2-NBA)][BArF4] and the polymorphs of [Rh(Cy2PCH2CH2PCy2)(ethene)2][BArF4] are shown to be effective in solid-state molecular organometallic catalysis (SMOM-Cat) for the isomerization of 1-butene to a mixture of cis- and trans-2-butene at 298 K and 1 atm, and studies suggest that catalysis is likely dominated by surface-active species. [Rh(Cy2PCH2CH2PCy2)(η2η2-NBA)][BArF4] is also shown to catalyze the transfer dehydrogenation of butane to 2-butene at 298 K using ethene as the sacrificial acceptor. PMID:28989631

A High Performance Computing Approach to the Simulation of Fluid Solid Interaction Problems with Rigid and Flexible Components (Open Access Publisher’s Version)

DTIC Science & Technology

2014-08-01

performance computing, smoothed particle hydrodynamics, rigid body dynamics, flexible body dynamics ARMAN PAZOUKI ∗, RADU SERBAN ∗, DAN NEGRUT ∗ A...HIGH PERFORMANCE COMPUTING APPROACH TO THE SIMULATION OF FLUID-SOLID INTERACTION PROBLEMS WITH RIGID AND FLEXIBLE COMPONENTS This work outlines a unified...are implemented to model rigid and flexible multibody dynamics. The two- way coupling of the fluid and solid phases is supported through use of

A combined calorimetric and computational study of the energetics of rare earth substituted UO 2 systems

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

Zhang, Lei; Solomon, Jonathan M.; Asta, Mark

2015-09-01

The energetics of rare earth substituted UO2 solid solutions (U1-xLnxO2-0.5x+y, where Ln = La, Y, and Nd) are investigated employing a combination of calorimetric measurements and density functional theory based computations. Calculated and measured formation enthalpies agree within 10 kJ/mol for stoichiometric oxygen/metal compositions. To better understand the factors governing the stability and defect binding in rare earth substituted urania solid solutions, systematic trends in the energetics are investigated based on the present results and previous computational and experimental thermochemical studies of rare earth substituted fluorite oxides (A1-xLnxO2-0.5x, where A = Hf, Zr, Ce, and Th). A consistent trend towardsmore » increased energetic stability with larger size mismatch between the smaller host tetravalent cation and the larger rare earth trivalent cation is found for both actinide and non-actinide fluorite oxide systems where aliovalent substitution of Ln cations is compensated by oxygen vacancies. However, the large exothermic oxidation enthalpy in the UO2 based systems favors oxygen rich compositions where charge compensation occurs through the formation of uranium cations with higher oxidation states.« less

2D problems of surface growth theory with applications to additive manufacturing

NASA Astrophysics Data System (ADS)

Manzhirov, A. V.; Mikhin, M. N.

2018-04-01

We study 2D problems of surface growth theory of deformable solids and their applications to the analysis of the stress-strain state of AM fabricated products and structures. Statements of the problems are given, and a solution method based on the approaches of the theory of functions of a complex variable is suggested. Computations are carried out for model problems. Qualitative and quantitative results are discussed.

Quantum Dots Based Rad-Hard Computing and Sensors

NASA Technical Reports Server (NTRS)

Fijany, A.; Klimeck, G.; Leon, R.; Qiu, Y.; Toomarian, N.

2001-01-01

Quantum Dots (QDs) are solid-state structures made of semiconductors or metals that confine a small number of electrons into a small space. The confinement of electrons is achieved by the placement of some insulating material(s) around a central, well-conducting region. Thus, they can be viewed as artificial atoms. They therefore represent the ultimate limit of the semiconductor device scaling. Additional information is contained in the original extended abstract.

Fan-out Estimation in Spin-based Quantum Computer Scale-up.

PubMed

Nguyen, Thien; Hill, Charles D; Hollenberg, Lloyd C L; James, Matthew R

2017-10-17

Solid-state spin-based qubits offer good prospects for scaling based on their long coherence times and nexus to large-scale electronic scale-up technologies. However, high-threshold quantum error correction requires a two-dimensional qubit array operating in parallel, posing significant challenges in fabrication and control. While architectures incorporating distributed quantum control meet this challenge head-on, most designs rely on individual control and readout of all qubits with high gate densities. We analysed the fan-out routing overhead of a dedicated control line architecture, basing the analysis on a generalised solid-state spin qubit platform parameterised to encompass Coulomb confined (e.g. donor based spin qubits) or electrostatically confined (e.g. quantum dot based spin qubits) implementations. The spatial scalability under this model is estimated using standard electronic routing methods and present-day fabrication constraints. Based on reasonable assumptions for qubit control and readout we estimate 10 2 -10 5 physical qubits, depending on the quantum interconnect implementation, can be integrated and fanned-out independently. Assuming relatively long control-free interconnects the scalability can be extended. Ultimately, the universal quantum computation may necessitate a much higher number of integrated qubits, indicating that higher dimensional electronics fabrication and/or multiplexed distributed control and readout schemes may be the preferredstrategy for large-scale implementation.

Design and synthesis of a crystalline LiPON electrolyte

NASA Astrophysics Data System (ADS)

Holzwarth, N. A. W.; Senevirathne, Keerthi; Day, Cynthia S.; Lachgar, Abdessadek; Gross, Michael D.

2013-03-01

In the course of a computation study of the broad class of lithium phosphorus oxy-nitride materials of interest for solid electrolyte applications, Du and Holzwarth, [2] recently predicted a stable crystalline material with the stoichiometry Li2PO2N. The present paper reports the experimental preparation of the material using high temperature solid state synthesis and reports the results of experimental and calculational characterization studies. The so-named SD -Li2PO2N crystal structure has the orthorhombic space group Cmc21 with lattice constants a=9.0692(4) Å, b=5.3999(2) Å, and c=4.6856(2) Å. The structure is similar but not identical to the predicted structure, characterized by parallel arrangements of anionic phosphorus oxy-nitride chains having planar P -N -P -N backbones. Nitrogen 2p π states contribute to the strong bonding and to the chemical and thermal stablility of the material in air up to 600° C and in vacuum up to 1050° C. The measured Arrhenius activation energy for ionic conductivity is 0.6 eV which is comparable to computed vacancy migration energies in the presence of a significant population of Li+ ion vacancies. Supported by NSF grant DMR-1105485 and by a grnat from the Wake Forest University Center for Energy, Environment, and Sustainability.

Unconditionally stable, second-order accurate schemes for solid state phase transformations driven by mechano-chemical spinodal decomposition

DOE PAGES

Sagiyama, Koki; Rudraraju, Shiva; Garikipati, Krishna

2016-09-13

Here, we consider solid state phase transformations that are caused by free energy densities with domains of non-convexity in strain-composition space; we refer to the non-convex domains as mechano-chemical spinodals. The non-convexity with respect to composition and strain causes segregation into phases with different crystal structures. We work on an existing model that couples the classical Cahn-Hilliard model with Toupin’s theory of gradient elasticity at finite strains. Both systems are represented by fourth-order, nonlinear, partial differential equations. The goal of this work is to develop unconditionally stable, second-order accurate time-integration schemes, motivated by the need to carry out large scalemore » computations of dynamically evolving microstructures in three dimensions. We also introduce reduced formulations naturally derived from these proposed schemes for faster computations that are still second-order accurate. Although our method is developed and analyzed here for a specific class of mechano-chemical problems, one can readily apply the same method to develop unconditionally stable, second-order accurate schemes for any problems for which free energy density functions are multivariate polynomials of solution components and component gradients. Apart from an analysis and construction of methods, we present a suite of numerical results that demonstrate the schemes in action.« less

Computational methods in preformulation study for pharmaceutical solid dosage forms of therapeutic proteins

NASA Astrophysics Data System (ADS)

Majee, Sutapa Biswas; Biswas, Gopa Roy

2017-06-01

Design and delivery of protein-based biopharmaceuticals needs detailed planning and strict monitoring of intermediate processing steps, storage conditions and container-closure system to ensure a stable, elegant and biopharmaceutically acceptable dosage form. Selection of manufacturing process variables and conditions along with packaging specifications can be achieved through properly designed preformulation study protocol for the formulation. Thermodynamic stability and biological activity of therapeutic proteins depend on folding-unfolding and three-dimensional packing dynamics of amino acid network in the protein molecule. Lack of favourable environment may cause protein aggregation with loss in activity and even fatal immunological reaction. Although lyophilization can enhance the stability of protein-based formulations in the solid state, it can induce protein unfolding leading to thermodynamic instability. Formulation stabilizers such as preservatives can also result in aggregation of therapeutic proteins. Modern instrumental techniques in conjunction with computational tools enable rapid and accurate prediction of amino acid sequence, thermodynamic parameters associated with protein folding and detection of aggregation "hot-spots." Globular proteins pose a challenge during investigations on their aggregation propensity. Biobetter therapeutic monoclonal antibodies with enhanced stability, solubility and reduced immunogenic potential can be designed through mutation of aggregation-prone zones. The objective of the present review article is to focus on the various analytical methods and computational approaches used in the study of thermodynamic stability and aggregation tendency of therapeutic proteins, with an aim to develop optimal and marketable formulation. Knowledge of protein dynamics through application of computational tools will provide the essential inputs and relevant information for successful and meaningful completion of preformulation studies on solid dosage forms of therapeutic proteins.

Using Wannier functions to improve solid band gap predictions in density functional theory

DOE PAGES

Ma, Jie; Wang, Lin-Wang

2016-04-26

Enforcing a straight-line condition of the total energy upon removal/addition of fractional electrons on eigen states has been successfully applied to atoms and molecules for calculating ionization potentials and electron affinities, but fails for solids due to the extended nature of the eigen orbitals. Here we have extended the straight-line condition to the removal/addition of fractional electrons on Wannier functions constructed within the occupied/unoccupied subspaces. It removes the self-interaction energies of those Wannier functions, and yields accurate band gaps for solids compared to experiments. It does not have any adjustable parameters and the computational cost is at the DFT level.more » This method can also work for molecules, providing eigen energies in good agreement with experimental ionization potentials and electron affinities. Our approach can be viewed as an alternative approach of the standard LDA+U procedure.« less

Delay dynamics of neuromorphic optoelectronic nanoscale resonators: Perspectives and applications

NASA Astrophysics Data System (ADS)

Romeira, Bruno; Figueiredo, José M. L.; Javaloyes, Julien

2017-11-01

With the recent exponential growth of applications using artificial intelligence (AI), the development of efficient and ultrafast brain-like (neuromorphic) systems is crucial for future information and communication technologies. While the implementation of AI systems using computer algorithms of neural networks is emerging rapidly, scientists are just taking the very first steps in the development of the hardware elements of an artificial brain, specifically neuromorphic microchips. In this review article, we present the current state of the art of neuromorphic photonic circuits based on solid-state optoelectronic oscillators formed by nanoscale double barrier quantum well resonant tunneling diodes. We address, both experimentally and theoretically, the key dynamic properties of recently developed artificial solid-state neuron microchips with delayed perturbations and describe their role in the study of neural activity and regenerative memory. This review covers our recent research work on excitable and delay dynamic characteristics of both single and autaptic (delayed) artificial neurons including all-or-none response, spike-based data encoding, storage, signal regeneration and signal healing. Furthermore, the neural responses of these neuromorphic microchips display all the signatures of extended spatio-temporal localized structures (LSs) of light, which are reviewed here in detail. By taking advantage of the dissipative nature of LSs, we demonstrate potential applications in optical data reconfiguration and clock and timing at high-speeds and with short transients. The results reviewed in this article are a key enabler for the development of high-performance optoelectronic devices in future high-speed brain-inspired optical memories and neuromorphic computing.

Delay dynamics of neuromorphic optoelectronic nanoscale resonators: Perspectives and applications.

PubMed

Romeira, Bruno; Figueiredo, José M L; Javaloyes, Julien

2017-11-01

With the recent exponential growth of applications using artificial intelligence (AI), the development of efficient and ultrafast brain-like (neuromorphic) systems is crucial for future information and communication technologies. While the implementation of AI systems using computer algorithms of neural networks is emerging rapidly, scientists are just taking the very first steps in the development of the hardware elements of an artificial brain, specifically neuromorphic microchips. In this review article, we present the current state of the art of neuromorphic photonic circuits based on solid-state optoelectronic oscillators formed by nanoscale double barrier quantum well resonant tunneling diodes. We address, both experimentally and theoretically, the key dynamic properties of recently developed artificial solid-state neuron microchips with delayed perturbations and describe their role in the study of neural activity and regenerative memory. This review covers our recent research work on excitable and delay dynamic characteristics of both single and autaptic (delayed) artificial neurons including all-or-none response, spike-based data encoding, storage, signal regeneration and signal healing. Furthermore, the neural responses of these neuromorphic microchips display all the signatures of extended spatio-temporal localized structures (LSs) of light, which are reviewed here in detail. By taking advantage of the dissipative nature of LSs, we demonstrate potential applications in optical data reconfiguration and clock and timing at high-speeds and with short transients. The results reviewed in this article are a key enabler for the development of high-performance optoelectronic devices in future high-speed brain-inspired optical memories and neuromorphic computing.

Direct Measurement of the Flip-Flop Rate of Electron Spins in the Solid State

NASA Astrophysics Data System (ADS)

Dikarov, Ekaterina; Zgadzai, Oleg; Artzi, Yaron; Blank, Aharon

2016-10-01

Electron spins in solids have a central role in many current and future spin-based devices, ranging from sensitive sensors to quantum computers. Many of these apparatuses rely on the formation of well-defined spin structures (e.g., a 2D array) with controlled and well-characterized spin-spin interactions. While being essential for device operation, these interactions can also result in undesirable effects, such as decoherence. Arguably, the most important pure quantum interaction that causes decoherence is known as the "flip-flop" process, where two interacting spins interchange their quantum state. Currently, for electron spins, the rate of this process can only be estimated theoretically, or measured indirectly, under limiting assumptions and approximations, via spin-relaxation data. This work experimentally demonstrates how the flip-flop rate can be directly and accurately measured by examining spin-diffusion processes in the solid state for physically fixed spins. Under such terms, diffusion can occur only through this flip-flop-mediated quantum-state exchange and not via actual spatial motion. Our approach is implemented on two types of samples, phosphorus-doped 28Si and nitrogen vacancies in diamond, both of which are significantly relevant to quantum sensors and information processing. However, while the results for the former sample are conclusive and reveal a flip-flop rate of approximately 12.3 Hz, for the latter sample only an upper limit of approximately 0.2 Hz for this rate can be estimated.

Coarsening in Solid-liquid Mixtures: Overview of Experiments on Shuttle and ISS

NASA Technical Reports Server (NTRS)

Duval, Walter M. B.; Hawersaat, Robert W.; Lorik, T.; Thompson, J.; Gulsoy, B.; Voorhees, P. W.

2013-01-01

The microgravity environment on the Shuttle and the International Space Station (ISS) provides the ideal condition to perform experiments on Coarsening in Solid-Liquid Mixtures (CSLM) as deleterious effects such as particle sedimentation and buoyancy-induced convection are suppressed. For an ideal system such as Lead-Tin in which all the thermophysical properties are known, the initial condition in microgravity of randomly dispersed particles with local clustering of solid Tin in eutectic liquid Lead-Tin matrix, permitted kinetic studies of competitive particle growth for a range of volume fractions. Verification that the quenching phase of the experiment had negligible effect of the spatial distribution of particles is shown through the computational solution of the dynamical equations of motion, thus insuring quench-free effects from the coarsened microstructure measurements. The low volume fraction experiments conducted on the Shuttle showed agreement with transient Ostwald ripening theory, and the steady-state requirement of LSW theory was not achieved. More recent experiments conducted on ISS with higher volume fractions have achieved steady-state condition and show that the kinetics follows the classical diffusion limited particle coarsening prediction and the measured 3D particle size distribution becomes broader as predicted from theory.

The utilization of parallel processing in solving the inviscid form of the average-passage equation system for multistage turbomachinery

NASA Technical Reports Server (NTRS)

Mulac, Richard A.; Celestina, Mark L.; Adamczyk, John J.; Misegades, Kent P.; Dawson, Jef M.

1987-01-01

A procedure is outlined which utilizes parallel processing to solve the inviscid form of the average-passage equation system for multistage turbomachinery along with a description of its implementation in a FORTRAN computer code, MSTAGE. A scheme to reduce the central memory requirements of the program is also detailed. Both the multitasking and I/O routines referred to in this paper are specific to the Cray X-MP line of computers and its associated SSD (Solid-state Storage Device). Results are presented for a simulation of a two-stage rocket engine fuel pump turbine.

Spectroscopic Studies of Molecular Systems relevant in Astrobiology

NASA Astrophysics Data System (ADS)

Fornaro, Teresa

2016-01-01

In the Astrobiology context, the study of the physico-chemical interactions involving "building blocks of life" in plausible prebiotic and space-like conditions is fundamental to shed light on the processes that led to emergence of life on Earth as well as to molecular chemical evolution in space. In this PhD Thesis, such issues have been addressed both experimentally and computationally by employing vibrational spectroscopy, which has shown to be an effective tool to investigate the variety of intermolecular interactions that play a key role in self-assembling mechanisms of nucleic acid components and their binding to mineral surfaces. In particular, in order to dissect the contributions of the different interactions to the overall spectroscopic signals and shed light on the intricate experimental data, feasible computational protocols have been developed for the characterization of the spectroscopic properties of such complex systems. This study has been carried out through a multi-step strategy, starting the investigation from the spectroscopic properties of the isolated nucleobases, then studying the perturbation induced by the interaction with another molecule (molecular dimers), towards condensed phases like the molecular solid, up to the case of nucleic acid components adsorbed on minerals. A proper modeling of these weakly bound molecular systems has required, firstly, a validation of dispersion-corrected Density Functional Theory methods for simulating anharmonic vibrational properties. The isolated nucleobases and some of their dimers have been used as benchmark set for identifying a general, reliable and effective computational procedure based on fully anharmonic quantum mechanical computations of the vibrational wavenumbers and infrared intensities within the generalized second order vibrational perturbation theory (GVPT2) approach, combined with the cost-effective dispersion-corrected density functional B3LYP-D3, in conjunction with basis sets of double-ζ quality such as N07D and SNSD. Such a protocol has been then applied to the dimers of nucleobases in order to study the perturbation on the vibrational frequencies and infrared intensities induced by the intermolecular hydrogen-bonding interactions. Efforts have been made to challenge the problems of simulating strongly anharmonic vibrations within hydrogen-bonded bridges, focusing on the requirement of a very accurate description of the underlying potential energy surface. Improvements for such vibrations have been achieved by means of hybrid models, where the harmonic part of the force-field is computed at a higher level of theory like B2PLYP, or by application of the less demanding ONIOM B2PLYP:B3LYP scheme, which is a focused model where only the part of the molecular system forming the hydrogen bonds is treated at B2PLYP level of theory. Moreover, for improving the vibrational frequencies of modes like the stretching of C=O and N-H functional groups, which are particularly sensitive to hydrogen-bonding, correction parameters for the B3LYP-D3/N07D frequencies have been determined. Afterwards, the treatment of the vibrational properties of nucleobases in condensed phases has been faced, focusing on uracil in the solid state. In particular, a heptamer cluster of uracil molecules has been considered as model to represent the properties in the solid state. The relative vibrational frequencies have been computed at anharmonic level within the VPT2 framework, combining two cost-effective approaches, namely the hybrid B3LYP-D3/N07D:DFTBA model, where the harmonic frequencies are computed with B3LYP-D3/N07D method and the anharmonic corrections are evaluated with the less expensive DFTBA method, and the reduced dimensionality VPT2 (RD-VPT2) approach, in which only selected vibrational modes are calculated anharmonically (including the couplings with the other modes) while the remaining modes are treated at the harmonic level, using the B3LYP-D3/N07D method only. The reliability of such theoretical results has been validated with respect to experiments, by performing infrared measurements of uracil in the solid state through the Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) technique. The good performance in predicting the experimental shifts of the vibrational frequencies of uracil due to the intermolecular hydrogen bonds in the solid state with respect to uracil isolated in Argon matrix, has allowed also to provide some new assignments of the experimental spectrum of uracil in the solid state. Finally, the study of molecule-mineral interactions has been addressed, investigating experimentally the thermodynamics of the adsorption process of nucleic acid components on brucite, a serpentinite-hosted hydrothermal mineral, through determination of the equilibrium adsorption isotherms. Additionally, surface complexation studies have been carried out to get the stoichiometry of surface reactions and the associated electrical work. Such surface complexation modeling has provided reasonable inferences for the possible surface complexes, determining the number of inner/outer-sphere linkages for the adsorbates and the number of surface sites involved in the reaction stoichiometry. However, to distinguish the specific functional groups which constitute the points of attachment to the surface, further quantum mechanical simulations on the energetics of these complexes and spectroscopic characterizations are in progress.

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.

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

Key study on the potential of hydrazine bisborane for solid- and liquid-state chemical hydrogen storage.

PubMed

Pylypko, Sergii; Petit, Eddy; Yot, Pascal G; Salles, Fabrice; Cretin, Marc; Miele, Philippe; Demirci, Umit B

2015-05-04

Hydrazine bisborane N2H4(BH3)2 (HBB; 16.8 wt %) recently re-emerged as a potential hydrogen storage material. However, such potential is controversial: HBB was seen as a hazardous compound up to 2010, but now it would be suitable for hydrogen storage. In this context, we focused on fundamentals of HBB because they are missing in the literature and should help to shed light on its effective potential while taking into consideration any risk. Experimental/computational methods were used to get a complete characterization data sheet, including, e.g., XRD, NMR, FTIR, Raman, TGA, and DSC. From the reported results and discussion, it is concluded that HBB has potential in the field of chemical hydrogen storage given that both thermolytic and hydrolytic dehydrogenations were analyzed. In solid-state chemical hydrogen storage, it cannot be used in the pristine state (risk of explosion during dehydrogenation) but can be used for the synthesis of derivatives with improved dehydrogenation properties. In liquid-state chemical hydrogen storage, it can be studied for room-temperature dehydrogenation, but this requires the development of an active and selective metal-based catalyst. HBB is a thus a candidate for chemical hydrogen storage.

Molecular and electronic structures of M 2O 7 (M = Mn, Tc, Re)

DOE PAGES

Lawler, Keith V.; Childs, Bradley C.; Mast, Daniel S.; ...

2017-02-21

The molecular and electronic structures for the Group 7b heptoxides were investigated by computational methods as both isolated molecules and in the solid-state. The metal-oxygen-metal bending angle of the single molecule increased with increasing atomic number, with Re 2O 7 preferring a linear structure. Natural bond orbital and localized orbital bonding analyses indicate that there is a three-center covalent bond between the metal atoms and the bridging oxygen, and the increasing ionic character of the bonds favors larger bond angles. The calculations accurately reproduce the experimental crystal structures within a few percent. Analysis of the band structures and density ofmore » states shows similar bonding for all of the solid-state heptoxides, including the presence of the three-center covalent bond. DFT+U simulations show that PBE-D3 underpredicts the band gap by ~0.2 eV due to an under-correlation of the metal d conducting states. As a result, homologue and compression studies show that Re 2O 7 adopts a polymeric structure because the Re-oxide tetrahedra are easily distorted by packing stresses to form additional three-center covalent bonds.« less

Probing the non-locality of Majorana fermions via quantum correlations

PubMed Central

Li, Jun; Yu, Ting; Lin, Hai-Qing; You, J. Q.

2014-01-01

Majorana fermions (MFs) are exotic particles that are their own anti-particles. Recently, the search for the MFs occurring as quasi-particle excitations in solid-state systems has attracted widespread interest, because of their fundamental importance in fundamental physics and potential applications in topological quantum computation based on solid-state devices. Here we study the quantum correlations between two spatially separate quantum dots induced by a pair of MFs emerging at the two ends of a semiconductor nanowire, in order to develop a new method for probing the MFs. We find that without the tunnel coupling between these paired MFs, quantum entanglement cannot be induced from an unentangled (i.e., product) state, but quantum discord is observed due to the intrinsic nonlocal correlations of the paired MFs. This finding reveals that quantum discord can indeed demonstrate the intrinsic non-locality of the MFs formed in the nanowire. Also, quantum discord can be employed to discriminate the MFs from the regular fermions. Furthermore, we propose an experimental setup to measure the onset of quantum discord due to the nonlocal correlations. Our approach provides a new, and experimentally accessible, method to study the Majorana bound states by probing their intrinsic non-locality signature. PMID:24816484

Development of a new generation solid rocket motor ignition computer code

NASA Technical Reports Server (NTRS)

Foster, Winfred A., Jr.; Jenkins, Rhonald M.; Ciucci, Alessandro; Johnson, Shelby D.

1994-01-01

This report presents the results of experimental and numerical investigations of the flow field in the head-end star grain slots of the Space Shuttle Solid Rocket Motor. This work provided the basis for the development of an improved solid rocket motor ignition transient code which is also described in this report. The correlation between the experimental and numerical results is excellent and provides a firm basis for the development of a fully three-dimensional solid rocket motor ignition transient computer code.

One-step generation of continuous-variable quadripartite cluster states in a circuit QED system

NASA Astrophysics Data System (ADS)

Yang, Zhi-peng; Li, Zhen; Ma, Sheng-li; Li, Fu-li

2017-07-01

We propose a dissipative scheme for one-step generation of continuous-variable quadripartite cluster states in a circuit QED setup consisting of four superconducting coplanar waveguide resonators and a gap-tunable superconducting flux qubit. With external driving fields to adjust the desired qubit-resonator and resonator-resonator interactions, we show that continuous-variable quadripartite cluster states of the four resonators can be generated with the assistance of energy relaxation of the qubit. By comparison with the previous proposals, the distinct advantage of our scheme is that only one step of quantum operation is needed to realize the quantum state engineering. This makes our scheme simpler and more feasible in experiment. Our result may have useful application for implementing quantum computation in solid-state circuit QED systems.

The transition to the metallic state in low density hydrogen

DOE PAGES

McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; ...

2015-11-18

Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work we use diffusion quantum Monte Carlo to benchmark the transition between the paramagnetic and anti-ferromagnetic phases of ground state body centered cubic atomic hydrogen. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transitionmore » order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of r s = 2.27(3)a 0. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.« less

Exploring the Influence of Dynamic Disorder on Excitons in Solid Pentacene

NASA Astrophysics Data System (ADS)

Wang, Zhiping; Sharifzadeh, Sahar; Doak, Peter; Lu, Zhenfei; Neaton, Jeffrey

2014-03-01

A complete understanding of the spectroscopic and charge transport properties of organic semiconductors requires knowledge of the role of thermal fluctuations and dynamic disorder. We present a first-principles theoretical study aimed at understanding the degree to which dynamic disorder at room temperature results in energy level broadening and excited-state localization within bulk crystalline pentacene. Ab initio molecular dynamics simulations are well-equilibrated for 7-9 ps and tens of thousands of structural snapshots, taken at 0.5 fs intervals, provide input for many-body perturbation theory within the GW approximation and Bethe-Salpeter equation (BSE) approach. The GW-corrected density of states, including thousands of snapshots, indicates that thermal fluctuations significantly broaden the valence and conduction states by >0.2 eV. Additionally, we investigate the nature and energy of the lowest energy singlet and triplet excitons, computed for a set of uncorrelated and energetically preferred structures. This work supported by DOE; computational resources provided by NERSC.

Insight into magnesium coordination environments in benzoate and salicylate complexes through 25Mg solid-state NMR spectroscopy.

PubMed

Burgess, Kevin M N; Xu, Yang; Leclerc, Matthew C; Bryce, David L

2013-08-01

We report on the (25)Mg solid-state nuclear magnetic resonance (NMR) characterization of a series of magnesium complexes featuring Mg(2+) ions in organic coordination environments. Six compounds have been synthesized with benzoate and salicylate ligands, which are typically used as linkers in metal organic frameworks (MOFs). The use of ultrahigh-field solid-state NMR has revealed a relatively large range of values for the (25)Mg quadrupolar coupling constant, CQ((25)Mg), in these compounds. In contrast to some previously studied inorganic Mg(2+) complexes, the values of CQ((25)Mg) in organic Mg(2+) complexes are well rationalized by the degree of octahedral strain of the "MgO6" coordination polyhedra. (13)C and (25)Mg isotropic chemical shifts were also found to be sensitive to the binding mode of the carboxylate ligands. The experimental findings are corroborated by gauge-including projector-augmented-wave (GIPAW) density functional theory (DFT) computations, and these have allowed for an interpretation of the experimentally observed trend in the CQ((25)Mg) values and for the visualization of the EFG tensor principal components with respect to the molecular structure. These new insights may prove to be valuable for the understanding and interpretation of (25)Mg NMR data for Mg(2+) ions in organic binding environments such as those found in MOFs and protein-divalent metal binding sites.

Solid-State Multi-Sensor Array System for Real Time Imaging of Magnetic Fields and Ferrous Objects

NASA Astrophysics Data System (ADS)

Benitez, D.; Gaydecki, P.; Quek, S.; Torres, V.

2008-02-01

In this paper the development of a solid-state sensors based system for real-time imaging of magnetic fields and ferrous objects is described. The system comprises 1089 magneto inductive solid state sensors arranged in a 2D array matrix of 33×33 files and columns, equally spaced in order to cover an approximate area of 300 by 300 mm. The sensor array is located within a large current-carrying coil. Data is sampled from the sensors by several DSP controlling units and finally streamed to a host computer via a USB 2.0 interface and the image generated and displayed at a rate of 20 frames per minute. The development of the instrumentation has been complemented by extensive numerical modeling of field distribution patterns using boundary element methods. The system was originally intended for deployment in the non-destructive evaluation (NDE) of reinforced concrete. Nevertheless, the system is not only capable of producing real-time, live video images of the metal target embedded within any opaque medium, it also allows the real-time visualization and determination of the magnetic field distribution emitted by either permanent magnets or geometries carrying current. Although this system was initially developed for the NDE arena, it could also have many potential applications in many other fields, including medicine, security, manufacturing, quality assurance and design involving magnetic fields.

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.

Digitized adiabatic quantum computing with a superconducting circuit.

PubMed

Barends, R; Shabani, A; Lamata, L; Kelly, J; Mezzacapo, A; Las Heras, U; Babbush, R; Fowler, A G; Campbell, B; Chen, Yu; Chen, Z; Chiaro, B; Dunsworth, A; Jeffrey, E; Lucero, E; Megrant, A; Mutus, J Y; Neeley, M; Neill, C; O'Malley, P J J; Quintana, C; Roushan, P; Sank, D; Vainsencher, A; Wenner, J; White, T C; Solano, E; Neven, H; Martinis, John M

2016-06-09

Quantum mechanics can help to solve complex problems in physics and chemistry, provided they can be programmed in a physical device. In adiabatic quantum computing, a system is slowly evolved from the ground state of a simple initial Hamiltonian to a final Hamiltonian that encodes a computational problem. The appeal of this approach lies in the combination of simplicity and generality; in principle, any problem can be encoded. In practice, applications are restricted by limited connectivity, available interactions and noise. A complementary approach is digital quantum computing, which enables the construction of arbitrary interactions and is compatible with error correction, but uses quantum circuit algorithms that are problem-specific. Here we combine the advantages of both approaches by implementing digitized adiabatic quantum computing in a superconducting system. We tomographically probe the system during the digitized evolution and explore the scaling of errors with system size. We then let the full system find the solution to random instances of the one-dimensional Ising problem as well as problem Hamiltonians that involve more complex interactions. This digital quantum simulation of the adiabatic algorithm consists of up to nine qubits and up to 1,000 quantum logic gates. The demonstration of digitized adiabatic quantum computing in the solid state opens a path to synthesizing long-range correlations and solving complex computational problems. When combined with fault-tolerance, our approach becomes a general-purpose algorithm that is scalable.

Computer simulation of magnetic resonance spectra employing homotopy.

PubMed

Gates, K E; Griffin, M; Hanson, G R; Burrage, K

1998-11-01

Multidimensional homotopy provides an efficient method for accurately tracing energy levels and hence transitions in the presence of energy level anticrossings and looping transitions. Herein we describe the application and implementation of homotopy to the analysis of continuous wave electron paramagnetic resonance spectra. The method can also be applied to electron nuclear double resonance, electron spin echo envelope modulation, solid-state nuclear magnetic resonance, and nuclear quadrupole resonance spectra. Copyright 1998 Academic Press.

Computer Aided Engineering of Semiconductor Integrated Circuits

DTIC Science & Technology

1976-04-01

from that of the ideal charge-contrpl model. Application of the test developed here to a practical MOS NAND gate demonstrates marked violations of...defining properties: [31] J. E. Meyer, RCA Review, 321, 42 (1971). [32] R.S.C. Cobbold , Theory and Applications of Field-Effect Transistors...decrease of thxs dxs- I ’ [!] H.K.J. Ihantola and J. L. Moll, Solid State Electronics, 7, 423 (1964). [2] R.S.C. Cobbold , Theory and

Northeast Artificial Intelligence Consortium (NAIC). Volume 12. Computer Architecture for Very Large Knowledge Bases

DTIC Science & Technology

1990-12-01

data rate to the electronics would be much lower on the average and the data much "richer" in information. Intelligent use of...system bottleneck, a high data rate should be provided by I/O systems. 2. machines with intelligent storage management specially designed for logic...management information processing, surveillance sensors, intelligence data collection and handling, solid state sciences, electromagnetics, and propagation, and electronic reliability/maintainability and compatibility.

Computationally efficient method for optical simulation of solar cells and their applications

NASA Astrophysics Data System (ADS)

Semenikhin, I.; Zanuccoli, M.; Fiegna, C.; Vyurkov, V.; Sangiorgi, E.

2013-01-01

This paper presents two novel implementations of the Differential method to solve the Maxwell equations in nanostructured optoelectronic solid state devices. The first proposed implementation is based on an improved and computationally efficient T-matrix formulation that adopts multiple-precision arithmetic to tackle the numerical instability problem which arises due to evanescent modes. The second implementation adopts the iterative approach that allows to achieve low computational complexity O(N logN) or better. The proposed algorithms may work with structures with arbitrary spatial variation of the permittivity. The developed two-dimensional numerical simulator is applied to analyze the dependence of the absorption characteristics of a thin silicon slab on the morphology of the front interface and on the angle of incidence of the radiation with respect to the device surface.

Ab initio and density functional computations of the vibrational spectrum, molecular geometry and some molecular properties of the antidepressant drug sertraline (Zoloft) hydrochloride

NASA Astrophysics Data System (ADS)

Sagdinc, Seda; Kandemirli, Fatma; Bayari, Sevgi Haman

2007-02-01

Sertraline hydrochloride is a highly potent and selective inhibitor of serotonin (5HT). It is a basic compound of pharmaceutical application for antidepressant treatment (brand name: Zoloft). Ab initio and density functional computations of the vibrational (IR) spectrum, the molecular geometry, the atomic charges and polarizabilities were carried out. The infrared spectrum of sertraline is recorded in the solid state. The observed IR wave numbers were analysed in light of the computed vibrational spectrum. On the basis of the comparison between calculated and experimental results and the comparison with related molecules, assignments of fundamental vibrational modes are examined. The X-ray geometry and experimental frequencies are compared with the results of our theoretical calculations.

The science of computing - Parallel computation

NASA Technical Reports Server (NTRS)

Denning, P. J.

1985-01-01

Although parallel computation architectures have been known for computers since the 1920s, it was only in the 1970s that microelectronic components technologies advanced to the point where it became feasible to incorporate multiple processors in one machine. Concommitantly, the development of algorithms for parallel processing also lagged due to hardware limitations. The speed of computing with solid-state chips is limited by gate switching delays. The physical limit implies that a 1 Gflop operational speed is the maximum for sequential processors. A computer recently introduced features a 'hypercube' architecture with 128 processors connected in networks at 5, 6 or 7 points per grid, depending on the design choice. Its computing speed rivals that of supercomputers, but at a fraction of the cost. The added speed with less hardware is due to parallel processing, which utilizes algorithms representing different parts of an equation that can be broken into simpler statements and processed simultaneously. Present, highly developed computer languages like FORTRAN, PASCAL, COBOL, etc., rely on sequential instructions. Thus, increased emphasis will now be directed at parallel processing algorithms to exploit the new architectures.

{bold {ital Ab initio}} studies of the structural and electronic properties of solid cubane

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

Richardson, S.L.; Martins, J.L.

1998-12-01

In this paper, we report {ital ab initio} calculation of the structural and electronic properties of solid cubane (s-C{sub 8}H{sub 8}) in the local-density approximation. By using an {ital ab initio} constant pressure extended molecular dynamics method with variable cell shape proposed by Wentzcovitch, Martins, and Price, we compute a lattice parameter {ital a} and a bond angle {alpha} for the rhombohedral Bravais lattice and compare it with experimental x-ray data. We obtain bond lengths for the mononuclear C{sub 8}H{sub 8} unit of basis atoms, as well as a density of states and heat of formation. {copyright} {ital 1998} {italmore » The American Physical Society}« less

In-vitro tomography and non-destructive imaging at depth of pharmaceutical solid dosage forms.

PubMed

Zeitler, J Axel; Gladden, Lynn F

2009-01-01

Tomographic imaging techniques offer new prospects for a better understanding of the quality, performance and release mechanisms of pharmaceutical solid dosage forms. It is only over the last fifteen years that tomography has been applied for the in-vitro characterisation of dosage forms. This review aims to introduce the concept of tomography in a pharmaceutical context, and describes the current state-of-the-art of the four most promising techniques: X-ray computed microtomography, magnetic resonance imaging, terahertz imaging and optical coherence tomography. The basic working principles of the techniques are introduced and the current pharmaceutical applications of the technologies are discussed, together with a comparison of their specific strengths and weaknesses. Possible future developments in these fields are also discussed.

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.

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

NASA Astrophysics Data System (ADS)

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

2008-10-01

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

Engineering brain-computer interfaces: past, present and future.

PubMed

Hughes, M A

2014-06-01

Electricity governs the function of both nervous systems and computers. Whilst ions move in polar fluids to depolarize neuronal membranes, electrons move in the solid-state lattices of microelectronic semiconductors. Joining these two systems together, to create an iono-electric brain-computer interface, is an immense challenge. However, such interfaces offer (and in select clinical contexts have already delivered) a method of overcoming disability caused by neurological or musculoskeletal pathology. To fulfill their theoretical promise, several specific challenges demand consideration. Rate-limiting steps cover a diverse range of disciplines including microelectronics, neuro-informatics, engineering, and materials science. As those who work at the tangible interface between brain and outside world, neurosurgeons are well placed to contribute to, and inform, this cutting edge area of translational research. This article explores the historical background, status quo, and future of brain-computer interfaces; and outlines the challenges to progress and opportunities available to the clinical neurosciences community.

Detonation product EOS studies: Using ISLS to refine CHEETAH

NASA Astrophysics Data System (ADS)

Zaug, Joseph; Fried, Larry; Hansen, Donald

2001-06-01

Knowledge of an effective interatomic potential function underlies any effort to predict or rationalize the properties of solids and liquids. The experiments we undertake are directed towards determination of equilibrium and dynamic properties of simple fluids at densities sufficiently high that traditional computational methods and semi-empirical forms successful at ambient conditions may require reconsideration. In this paper we present high-pressure and temperature experimental sound speed data on a suite of non-ideal simple fluids and fluid mixtures. Impulsive Stimulated Light Scattering conducted in the diamond-anvil cell offers an experimental approach to determine cross-pair potential interactions through equation of state determinations. In addition the kinetics of structural relaxation in fluids can be studied. We compare our experimental results with our thermochemical computational model CHEETAH. Computational models are systematically improved with each addition of experimental data. Experimentally grounded computational models provide a good basis to confidently understand the chemical nature of reactions at extreme conditions.

Modeling of urban solid waste management system: The case of Dhaka city

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

Sufian, M.A.; Bala, B.K.

2007-07-01

This paper presents a system dynamics computer model to predict solid waste generation, collection capacity and electricity generation from solid waste and to assess the needs for waste management of the urban city of Dhaka, Bangladesh. Simulated results show that solid waste generation, collection capacity and electricity generation potential from solid waste increase with time. Population, uncleared waste, untreated waste, composite index and public concern are projected to increase with time for Dhaka city. Simulated results also show that increasing the budget for collection capacity alone does not improve environmental quality; rather an increased budget is required for both collectionmore » and treatment of solid wastes of Dhaka city. Finally, this model can be used as a computer laboratory for urban solid waste management (USWM) policy analysis.« less

Liquid-vapor transition on patterned solid surfaces in a shear flow

NASA Astrophysics Data System (ADS)

Yao, Wenqi; Ren, Weiqing

2015-12-01

Liquids on a solid surface patterned with microstructures can exhibit the Cassie-Baxter (Cassie) state and the wetted Wenzel state. The transitions between the two states and the effects of surface topography, surface chemistry as well as the geometry of the microstructures on the transitions have been extensively studied in earlier work. However, most of these work focused on the study of the free energy landscape and the energy barriers. In the current work, we consider the transitions in the presence of a shear flow. We compute the minimum action path between the Wenzel and Cassie states using the minimum action method [W. E, W. Ren, and E. Vanden-Eijnden, Commun. Pure Appl. Math. 57, 637 (2004)]. Numerical results are obtained for transitions on a surface patterned with straight pillars. It is found that the shear flow facilitates the transition from the Wenzel state to the Cassie state, while it inhibits the transition backwards. The Wenzel state becomes unstable when the shear rate reaches a certain critical value. Two different scenarios for the Wenzel-Cassie transition are observed. At low shear rate, the transition happens via nucleation of the vapor phase at the bottom of the groove followed by its growth. At high shear rate, in contrary, the nucleation of the vapor phase occurs at the top corner of a pillar. The vapor phase grows in the direction of the flow, and the system goes through an intermediate metastable state before reaching the Cassie state.

Cavity QED implementation of non-adiabatic holonomies for universal quantum gates in decoherence-free subspaces with nitrogen-vacancy centers.

PubMed

Zhou, Jian; Yu, Wei-Can; Gao, Yu-Mei; Xue, Zheng-Yuan

2015-06-01

A cavity QED implementation of the non-adiabatic holonomic quantum computation in decoherence-free subspaces is proposed with nitrogen-vacancy centers coupled commonly to the whispering-gallery mode of a microsphere cavity, where a universal set of quantum gates can be realized on the qubits. In our implementation, with the assistant of the appropriate driving fields, the quantum evolution is insensitive to the cavity field state, which is only virtually excited. The implemented non-adiabatic holonomies, utilizing optical transitions in the Λ type of three-level configuration of the nitrogen-vacancy centers, can be used to construct a universal set of quantum gates on the encoded logical qubits. Therefore, our scheme opens up the possibility of realizing universal holonomic quantum computation with cavity assisted interaction on solid-state spins characterized by long coherence times.

Semiconductor-inspired design principles for superconducting quantum computing.

PubMed

Shim, Yun-Pil; Tahan, Charles

2016-03-17

Superconducting circuits offer tremendous design flexibility in the quantum regime culminating most recently in the demonstration of few qubit systems supposedly approaching the threshold for fault-tolerant quantum information processing. Competition in the solid-state comes from semiconductor qubits, where nature has bestowed some very useful properties which can be utilized for spin qubit-based quantum computing. Here we begin to explore how selective design principles deduced from spin-based systems could be used to advance superconducting qubit science. We take an initial step along this path proposing an encoded qubit approach realizable with state-of-the-art tunable Josephson junction qubits. Our results show that this design philosophy holds promise, enables microwave-free control, and offers a pathway to future qubit designs with new capabilities such as with higher fidelity or, perhaps, operation at higher temperature. The approach is also especially suited to qubits on the basis of variable super-semi junctions.

Quantum computing with defects.

PubMed

Weber, J R; Koehl, W F; Varley, J B; Janotti, A; Buckley, B B; Van de Walle, C G; Awschalom, D D

2010-05-11

Identifying and designing physical systems for use as qubits, the basic units of quantum information, are critical steps in the development of a quantum computer. Among the possibilities in the solid state, a defect in diamond known as the nitrogen-vacancy (NV(-1)) center stands out for its robustness--its quantum state can be initialized, manipulated, and measured with high fidelity at room temperature. Here we describe how to systematically identify other deep center defects with similar quantum-mechanical properties. We present a list of physical criteria that these centers and their hosts should meet and explain how these requirements can be used in conjunction with electronic structure theory to intelligently sort through candidate defect systems. To illustrate these points in detail, we compare electronic structure calculations of the NV(-1) center in diamond with those of several deep centers in 4H silicon carbide (SiC). We then discuss the proposed criteria for similar defects in other tetrahedrally coordinated semiconductors.

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

Using Solid State Drives as a Mid-Tier Cache in Enterprise Database OLTP Applications

NASA Astrophysics Data System (ADS)

Khessib, Badriddine M.; Vaid, Kushagra; Sankar, Sriram; Zhang, Chengliang

When originally introduced, flash based solid state drives (SSD) exhibited a very high random read throughput with low sub-millisecond latencies. However, in addition to their steep prices, SSDs suffered from slow write rates and reliability concerns related to cell wear. For these reasons, they were relegated to a niche status in the consumer and personal computer market. Since then, several architectural enhancements have been introduced that led to a substantial increase in random write operations as well as a reasonable improvement in reliability. From a purely performance point of view, these high I/O rates and improved reliability make the SSDs an ideal choice for enterprise On-Line Transaction Processing (OLTP) applications. However, from a price/performance point of view, the case for SSDs may not be clear. Enterprise class SSD Price/GB, continues to be at least 10x higher than conventional magnetic hard disk drives (HDD) despite considerable drop in Flash chip prices.

Breadboard Facility

NASA Technical Reports Server (NTRS)

1977-01-01

In the sixties, Chrysler was NASA's prime contractor for the Saturn I and IB test launch vehicles. The company installed and operated at Huntsville what was known as the Saturn I/IB Development Breadboard Facility. "Breadboard," means an array of electrical and electronic equipment for performing a variety of development and test functions. This work gave Chrysler a broad capability in computerized testing to assure quality control in development of solid-state electronic systems. Today that division is manufacturing many products not destined for NASA, most of them being associated with the company's automotive line. A major project is production and quality-control testing of the "lean-burn" engine, one that has a built-in Computer to control emission timing, and allow the engine to run on a leaner mixture of fuel and air. Other environment-related products include vehicle emission analyzers. The newest of the line is an accurate, portable solid state instrument for testing auto exhaust gases. The exhaust analyzers, now being produced for company dealers and for service

Solid state power controllers

NASA Technical Reports Server (NTRS)

Gibbs, R. S.

1974-01-01

Solid state power controllers (SSPC's) are to be considered for use as replacements of electromechanical relays and circuit breakers in future spacecraft and aircraft. They satisfy the combined function of both the relay and circuit breaker and can be remotely controlled by small signals, typically 10 mA, 5 to 28 v(dc). They have the advantage over conventional relay/circuit breaker systems in that they can be located near the utilization equipment and the primary ac or dc bus. The low level control, trip indication and status signals can be circuited by small gauge wire for control, computer interface, logic, electrical multiplexing, onboard testing, power management, and distribution purposes. This results in increased system versatility at appreciable weight saving and increased reliability. Conventional systems require the heavy gage load wiring and the control wiring to be routed from the bus to the load to other remote relay contacts, switches, sensors, etc. and to the circuit breaker located in the flight engineer's compartment for purposes of manual reset.

On-demand semiconductor single-photon source with near-unity indistinguishability.

PubMed

He, Yu-Ming; He, Yu; Wei, Yu-Jia; Wu, Dian; Atatüre, Mete; Schneider, Christian; Höfling, Sven; Kamp, Martin; Lu, Chao-Yang; Pan, Jian-Wei

2013-03-01

Single-photon sources based on semiconductor quantum dots offer distinct advantages for quantum information, including a scalable solid-state platform, ultrabrightness and interconnectivity with matter qubits. A key prerequisite for their use in optical quantum computing and solid-state networks is a high level of efficiency and indistinguishability. Pulsed resonance fluorescence has been anticipated as the optimum condition for the deterministic generation of high-quality photons with vanishing effects of dephasing. Here, we generate pulsed single photons on demand from a single, microcavity-embedded quantum dot under s-shell excitation with 3 ps laser pulses. The π pulse-excited resonance-fluorescence photons have less than 0.3% background contribution and a vanishing two-photon emission probability. Non-postselective Hong-Ou-Mandel interference between two successively emitted photons is observed with a visibility of 0.97(2), comparable to trapped atoms and ions. Two single photons are further used to implement a high-fidelity quantum controlled-NOT gate.

Systems Ln-Fe-O ( Ln=Eu, Gd): thermodynamic properties of ternary oxides using solid-state electrochemical cells

NASA Astrophysics Data System (ADS)

Parida, S. C.; Rakshit, S. K.; Dash, S.; Singh, Ziley; Prasad, R.; Venugopal, V.

2003-05-01

The standard molar Gibbs energies of formation of LnFeO 3(s) and Ln3Fe 5O 12(s) where Ln=Eu and Gd have been determined using solid-state electrochemical technique employing different solid electrolytes. The reversible e.m.f.s of the following solid-state electrochemical cells have been measured in the temperature range from 1050 to 1255 K. Cell (I): (-)Pt / { LnFeO 3(s)+ Ln2O 3(s)+Fe(s)} // YDT/CSZ // {Fe(s)+Fe 0.95O(s)} / Pt(+); Cell (II): (-)Pt/{Fe(s)+Fe 0.95O(s)}//CSZ//{ LnFeO 3(s)+ Ln3Fe 5O 12(s)+Fe 3O 4(s)}/Pt(+); Cell (III): (-)Pt/{ LnFeO 3(s)+ Ln3Fe 5O 12(s)+Fe 3O 4(s)}//YSZ//{Ni(s)+NiO(s)}/Pt(+); and Cell(IV):(-)Pt/{Fe(s)+Fe 0.95O(s)}//YDT/CSZ//{ LnFeO 3(s)+ Ln3Fe 5O 12(s)+Fe 3O 4(s)}/Pt(+). The oxygen chemical potentials corresponding to the three-phase equilibria involving the ternary oxides have been computed from the e.m.f. data. The standard Gibbs energies of formation of solid EuFeO 3, Eu 3Fe 5O 12, GdFeO 3 and Gd 3Fe 5O 12 calculated by the least-squares regression analysis of the data obtained in the present study are given by Δ fG°m(EuFeO 3, s) /kJ mol -1 (± 3.2)=-1265.5+0.2687( T/K) (1050 ⩽ T/K ⩽ 1570), Δ fG°m(Eu 3Fe 5O 12, s)/kJ mol -1 (± 3.5)=-4626.2+1.0474( T/K) (1050 ⩽ T/K ⩽ 1255), Δ fG°m(GdFeO 3, s) /kJ mol -1 (± 3.2)=-1342.5+0.2539( T/K) (1050 ⩽ T/K ⩽ 1570), and Δ fG°m(Gd 3Fe 5O 12, s)/kJ·mol -1 (± 3.5)=-4856.0+1.0021( T/K) (1050 ⩽ T/K ⩽ 1255). The uncertainty estimates for Δ fG°m include the standard deviation in the e.m.f. and uncertainty in the data taken from the literature. Based on the thermodynamic information, oxygen potential diagrams for the systems Eu-Fe-O and Gd-Fe-O and chemical potential diagrams for the system Gd-Fe-O were computed at 1250 K.

Modeling Gas-Particle Partitioning of SOA: Effects of Aerosol Physical State and RH

NASA Astrophysics Data System (ADS)

Zuend, A.; Seinfeld, J.

2011-12-01

Aged tropospheric aerosol particles contain mixtures of inorganic salts, acids, water, and a large variety of organic compounds. In liquid aerosol particles non-ideal mixing of all species determines whether the condensed phase undergoes liquid-liquid phase separation or whether it is stable in a single mixed phase, and whether it contains solid salts in equilibrium with their saturated solution. The extended thermodynamic model AIOMFAC is able to predict such phase states by representing the variety of organic components using functional groups within a group-contribution concept. The number and composition of different condensed phases impacts the diversity of reaction media for multiphase chemistry and the gas-particle partitioning of semivolatile species. Recent studies show that under certain conditions biogenic and other organic-rich particles can be present in a highly viscous, semisolid or amorphous solid physical state, with consequences regarding reaction kinetics and mass transfer limitations. We present results of new gas-particle partitioning computations for aerosol chamber data using a model based on AIOMFAC activity coefficients and state-of-the-art vapor pressure estimation methods. Different environmental conditions in terms of temperature, relative humidity (RH), salt content, amount of precursor VOCs, and physical state of the particles are considered. We show how modifications of absorptive and adsorptive gas-particle mass transfer affects the total aerosol mass in the calculations and how the results of these modeling approaches compare to data of aerosol chamber experiments, such as alpha-pinene oxidation SOA. For a condensed phase in a mixed liquid state containing ammonium sulfate, the model predicts liquid-liquid phase separation up to high RH in case of, on average, moderately hydrophilic organic compounds, such as first generation oxidation products of alpha-pinene. The computations also reveal that treating liquid phases as ideal mixtures substantially overestimates the SOA mass, especially at high relative humidity.

Excited States of the divacancy in SiC

NASA Astrophysics Data System (ADS)

Bockstedte, Michel; Garratt, Thomas; Ivady, Viktor; Gali, Adam

2014-03-01

The divacancy in SiC - a technologically mature material that fulfills the necessary requirements for hosting defect based quantum computing - is a good candidate for implementing a solid state quantum bit. Its ground state is isovalent to the NV center in diamond as demonstrated by density functional theory (DFT). Furthermore, coherent manipulation of divacancy spins in SiC has been demonstrated. The similarities to NV might indicate that the same inter system crossing (ICS) from the high to the low spin state is responsible for its spin-dependent fluorescent signal. By DFT and a DFT-based multi-reference hamiltonian we analyze the excited state spectrum of the defects. In contrast to the current picture of the spin dynamics of the NV center, we predict that a static Jahn-Teller effect in the first excited triplet states governs an ICS both with the excited and ground state of the divacancy.

Ab initio molecular crystal structures, spectra, and phase diagrams.

PubMed

Hirata, So; Gilliard, Kandis; He, Xiao; Li, Jinjin; Sode, Olaseni

2014-09-16

Conspectus Molecular crystals are chemists' solids in the sense that their structures and properties can be understood in terms of those of the constituent molecules merely perturbed by a crystalline environment. They form a large and important class of solids including ices of atmospheric species, drugs, explosives, and even some organic optoelectronic materials and supramolecular assemblies. Recently, surprisingly simple yet extremely efficient, versatile, easily implemented, and systematically accurate electronic structure methods for molecular crystals have been developed. The methods, collectively referred to as the embedded-fragment scheme, divide a crystal into monomers and overlapping dimers and apply modern molecular electronic structure methods and software to these fragments of the crystal that are embedded in a self-consistently determined crystalline electrostatic field. They enable facile applications of accurate but otherwise prohibitively expensive ab initio molecular orbital theories such as Møller-Plesset perturbation and coupled-cluster theories to a broad range of properties of solids such as internal energies, enthalpies, structures, equation of state, phonon dispersion curves and density of states, infrared and Raman spectra (including band intensities and sometimes anharmonic effects), inelastic neutron scattering spectra, heat capacities, Gibbs energies, and phase diagrams, while accounting for many-body electrostatic (namely, induction or polarization) effects as well as two-body exchange and dispersion interactions from first principles. They can fundamentally alter the role of computing in the studies of molecular crystals in the same way ab initio molecular orbital theories have transformed research practices in gas-phase physical chemistry and synthetic chemistry in the last half century. In this Account, after a brief summary of formalisms and algorithms, we discuss applications of these methods performed in our group as compelling illustrations of their unprecedented power in addressing some of the outstanding problems of solid-state chemistry, high-pressure chemistry, or geochemistry. They are the structure and spectra of ice Ih, in particular, the origin of two peaks in the hydrogen-bond-stretching region of its inelastic neutron scattering spectra, a solid-solid phase transition from CO2-I to elusive, metastable CO2-III, pressure tuning of Fermi resonance in solid CO2, and the structure and spectra of solid formic acid, all at the level of second-order Møller-Plesset perturbation theory or higher.

Computer-aided diagnosis of lung cancer: definition and detection of ground-glass opacity type of nodules by high-resolution computed tomography.

PubMed

Okada, Tohru; Iwano, Shingo; Ishigaki, Takeo; Kitasaka, Takayuki; Hirano, Yasushi; Mori, Kensaku; Suenaga, Yasuhito; Naganawa, Shinji

2009-02-01

The ground-glass opacity (GGO) of lung cancer is identified only subjectively on computed tomography (CT) images as no quantitative characteristic has been defined for GGOs. We sought to define GGOs quantitatively and to differentiate between GGOs and solid-type lung cancers semiautomatically with a computer-aided diagnosis (CAD). High-resolution CT images of 100 pulmonary nodules (all peripheral lung cancers) were collected from our clinical records. Two radiologists traced the contours of nodules and distinguished GGOs from solid areas. The CT attenuation value of each area was measured. Differentiation between cancer types was assessed by a receiver-operating characteristic (ROC) analysis. The mean CT attenuation of the GGO areas was -618.4 +/- 212.2 HU, whereas that of solid areas was -68.1 +/- 230.3 HU. CAD differentiated between solidand GGO-type lung cancers with a sensitivity of 86.0% and specificity of 96.5% when the threshold value was -370 HU. Four nodules of mixed GGOs were incorrectly classified as the solid type. CAD detected 96.3% of GGO areas when the threshold between GGO and solid areas was 194 HU. Objective definition of GGO area by CT attenuation is feasible. This method is useful for semiautomatic differentiation between GGOs and solid types of lung cancer.

Opportunities for Computational Discovery in Basic Energy Sciences

NASA Astrophysics Data System (ADS)

Pederson, Mark

2011-03-01

An overview of the broad-ranging support of computational physics and computational science within the Department of Energy Office of Science will be provided. Computation as the third branch of physics is supported by all six offices (Advanced Scientific Computing, Basic Energy, Biological and Environmental, Fusion Energy, High-Energy Physics, and Nuclear Physics). Support focuses on hardware, software and applications. Most opportunities within the fields of~condensed-matter physics, chemical-physics and materials sciences are supported by the Officeof Basic Energy Science (BES) or through partnerships between BES and the Office for Advanced Scientific Computing. Activities include radiation sciences, catalysis, combustion, materials in extreme environments, energy-storage materials, light-harvesting and photovoltaics, solid-state lighting and superconductivity.~ A summary of two recent reports by the computational materials and chemical communities on the role of computation during the next decade will be provided. ~In addition to materials and chemistry challenges specific to energy sciences, issues identified~include a focus on the role of the domain scientist in integrating, expanding and sustaining applications-oriented capabilities on evolving high-performance computing platforms and on the role of computation in accelerating the development of innovative technologies. ~~

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

DTIC Science & Technology

2017-04-18

fundamental gap but there is little effect on the optical spectra. We therefore believe that the method is robust and can be used for studies of... quantitative DFT- based prediction of excited-state properties in molecu- lar solids.[28, 29] In this approach, one first computes the underlying gas...gradient ap- proximation (GGA). In some cases , the fraction of SR Fock exchange, α, can be determined from first-principles based on satisfaction of

Exploring the Temperature Dependent Solid-State ALC Spectrum of the C6H6Mu• Radical with Ab-Initio Simulation Techniques

NASA Astrophysics Data System (ADS)

Sturniolo, S.; Liborio, L.; Pratt, F. L.; Cottrell, S. P.; Jochym, D. B.; Montanari, B.

The longitudinal field Avoided Level Crossing (ALC) muon spectrum of crystalline benzene is found to exhibit multiple complex features that strongly depend on temperature. In this work, a number of different computational techniques were used in conjunction to explain this behavior. An overall picture emerges in which the spectrum appears to be the result of an interplay of multiple dynamical effects, both classical and quantum mechanical.

Quantum information. Unconditional quantum teleportation between distant solid-state quantum bits.

PubMed

Pfaff, W; Hensen, B J; Bernien, H; van Dam, S B; Blok, M S; Taminiau, T H; Tiggelman, M J; Schouten, R N; Markham, M; Twitchen, D J; Hanson, R

2014-08-01

Realizing robust quantum information transfer between long-lived qubit registers is a key challenge for quantum information science and technology. Here we demonstrate unconditional teleportation of arbitrary quantum states between diamond spin qubits separated by 3 meters. We prepare the teleporter through photon-mediated heralded entanglement between two distant electron spins and subsequently encode the source qubit in a single nuclear spin. By realizing a fully deterministic Bell-state measurement combined with real-time feed-forward, quantum teleportation is achieved upon each attempt with an average state fidelity exceeding the classical limit. These results establish diamond spin qubits as a prime candidate for the realization of quantum networks for quantum communication and network-based quantum computing. Copyright © 2014, American Association for the Advancement of Science.

Integrating Solid-State NMR and Computational Modeling to Investigate the Structure and Dynamics of Membrane-Associated Ghrelin

PubMed Central

Els-Heindl, Sylvia; Chollet, Constance; Scheidt, Holger A.; Beck-Sickinger, Annette G.; Meiler, Jens; Huster, Daniel

2015-01-01

The peptide hormone ghrelin activates the growth hormone secretagogue receptor 1a, also known as the ghrelin receptor. This 28-residue peptide is acylated at Ser3 and is the only peptide hormone in the human body that is lipid-modified by an octanoyl group. Little is known about the structure and dynamics of membrane-associated ghrelin. We carried out solid-state NMR studies of ghrelin in lipid vesicles, followed by computational modeling of the peptide using Rosetta. Isotropic chemical shift data of isotopically labeled ghrelin provide information about the peptide’s secondary structure. Spin diffusion experiments indicate that ghrelin binds to membranes via its lipidated Ser3. Further, Phe4, as well as electrostatics involving the peptide’s positively charged residues and lipid polar headgroups, contribute to the binding energy. Other than the lipid anchor, ghrelin is highly flexible and mobile at the membrane surface. This observation is supported by our predicted model ensemble, which is in good agreement with experimentally determined chemical shifts. In the final ensemble of models, residues 8–17 form an α-helix, while residues 21–23 and 26–27 often adopt a polyproline II helical conformation. These helices appear to assist the peptide in forming an amphipathic conformation so that it can bind to the membrane. PMID:25803439

Materials and other needs for advanced phase change memory (Presentation Recording)

NASA Astrophysics Data System (ADS)

Sosa, Norma E.

2015-09-01

Phase change memory (PCM), with its long history, may now hold its brightest promise to date. This bright future is being fueled by the "push" from big data. PCM is a non-volatile memory technology used to create solid-state random access memory devices that operate based the resistance properties of materials. Employing the electrical resistance differences-as opposed to differences in charge stored-between the amorphous and crystalline phases of the material, PCM can store bits, namely one's and zero's. Indeed, owing to the method of storage, PCM can in fact be designed to hold multiple bits thus leading to a high-density technology twice the storage density and less than half the cost of DRAM, the main kind found in typical personal computers. It has been long known that PCM can fill a need gap that spans 3 decades in performance from DRAM to solid state drive (NAND Flash). Furthermore, PCM devices can lead to performance and reliability improvements essential to enabling significant steps forward to supporting big data centric computing. This talk will focus on the science and challenges of aggressive scaling to realize the density needed, how this scaling challenge is intertwined with materials needs for endurance into the giga-cycles, and the associated forefront research aiming to realizing multi-level functionality into these nanoscale programmable resistor devices.

Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5.

PubMed

Dervişoğlu, Rıza; Middlemiss, Derek S; Blanc, Frédéric; Holmes, Lesley A; Lee, Yueh-Lin; Morgan, Dane; Grey, Clare P

2014-02-14

Structural characterization of Brownmillerite Ba2In2O5 was achieved by an approach combining experimental solid-state NMR spectroscopy, density functional theory (DFT) energetics, and GIPAW NMR calculations. While in the previous study of Ba2In2O5 by Adler et al. (S. B. Adler, J. A. Reimer, J. Baltisberger and U. Werner, J. Am. Chem. Soc., 1994, 116, 675-681), three oxygen resonances were observed in the (17)O NMR spectra and assigned to the three crystallographically unique O sites, the present high resolution (17)O NMR measurements under magic angle spinning (MAS) find only two resonances. The resonances have been assigned using first principles (17)O GIPAW NMR calculations to the combination of the O ions connecting the InO4 tetrahedra and the O ions in equatorial sites in octahedral InO6 coordination, and to the axial O ions linking the four- and six-fold coordinated In(3+) ions. Possible structural disorder was investigated in two ways: firstly, by inclusion of the high-energy structure also previously studied by Mohn et al. (C. E. Mohn, N. L. Allan, C. L. Freeman, P. Ravindran and S. Stølen, J. Solid State Chem., 2005, 178, 346-355), where the structural O vacancies are stacked rather than staggered as in Brownmillerite and, secondly, by exploring structures derived from the ground-state structure but with randomly perturbed atomic positions. There is no noticeable NMR evidence for any substantial occupancy of the high-energy structure at room temperature.

SIMPSON: A General Simulation Program for Solid-State NMR Spectroscopy

NASA Astrophysics Data System (ADS)

Bak, Mads; Rasmussen, Jimmy T.; Nielsen, Niels Chr.

2000-12-01

A computer program for fast and accurate numerical simulation of solid-state NMR experiments is described. The program is designed to emulate a NMR spectrometer by letting the user specify high-level NMR concepts such as spin systems, nuclear spin interactions, RF irradiation, free precession, phase cycling, coherence-order filtering, and implicit/explicit acquisition. These elements are implemented using the Tcl scripting language to ensure a minimum of programming overhead and direct interpretation without the need for compilation, while maintaining the flexibility of a full-featured programming language. Basicly, there are no intrinsic limitations to the number of spins, types of interactions, sample conditions (static or spinning, powders, uniaxially oriented molecules, single crystals, or solutions), and the complexity or number of spectral dimensions for the pulse sequence. The applicability ranges from simple 1D experiments to advanced multiple-pulse and multiple-dimensional experiments, series of simulations, parameter scans, complex data manipulation/visualization, and iterative fitting of simulated to experimental spectra. A major effort has been devoted to optimizing the computation speed using state-of-the-art algorithms for the time-consuming parts of the calculations implemented in the core of the program using the C programming language. Modification and maintenance of the program are facilitated by releasing the program as open source software (General Public License) currently at http://nmr.imsb.au.dk. The general features of the program are demonstrated by numerical simulations of various aspects for REDOR, rotational resonance, DRAMA, DRAWS, HORROR, C7, TEDOR, POST-C7, CW decoupling, TPPM, F-SLG, SLF, SEMA-CP, PISEMA, RFDR, QCPMG-MAS, and MQ-MAS experiments.

SIMPSON: A general simulation program for solid-state NMR spectroscopy

NASA Astrophysics Data System (ADS)

Bak, Mads; Rasmussen, Jimmy T.; Nielsen, Niels Chr.

2011-12-01

A computer program for fast and accurate numerical simulation of solid-state NMR experiments is described. The program is designed to emulate a NMR spectrometer by letting the user specify high-level NMR concepts such as spin systems, nuclear spin interactions, RF irradiation, free precession, phase cycling, coherence-order filtering, and implicit/explicit acquisition. These elements are implemented using the Tel scripting language to ensure a minimum of programming overhead and direct interpretation without the need for compilation, while maintaining the flexibility of a full-featured programming language. Basicly, there are no intrinsic limitations to the number of spins, types of interactions, sample conditions (static or spinning, powders, uniaxially oriented molecules, single crystals, or solutions), and the complexity or number of spectral dimensions for the pulse sequence. The applicability ranges from simple ID experiments to advanced multiple-pulse and multiple-dimensional experiments, series of simulations, parameter scans, complex data manipulation/visualization, and iterative fitting of simulated to experimental spectra. A major effort has been devoted to optimizing the computation speed using state-of-the-art algorithms for the time-consuming parts of the calculations implemented in the core of the program using the C programming language. Modification and maintenance of the program are facilitated by releasing the program as open source software (General Public License) currently at http://nmr.imsb.au.dk. The general features of the program are demonstrated by numerical simulations of various aspects for REDOR, rotational resonance, DRAMA, DRAWS, HORROR, C7, TEDOR, POST-C7, CW decoupling, TPPM, F-SLG, SLF, SEMA-CP, PISEMA, RFDR, QCPMG-MAS, and MQ-MAS experiments.

Spatial Heterogeneities and Onset of Passivation Breakdown at Lithium Anode Interfaces

DOE PAGES

Leung, Kevin; Jungjohann, Katherine L.

2017-09-08

Effective passivation of lithium metal surfaces, and prevention of battery-shorting lithium dendrite growth, are critical for implementing lithium metal anodes for batteries with increased power densities. Nanoscale surface heterogeneities can be “hot spots” where anode passivation breaks down. Motivated by the observation of lithium dendrites in pores and grain boundaries in all-solid batteries, we examine lithium metal surfaces covered with Li 2O and/or LiF thin films with grain boundaries in them. Electronic structure calculations show that at >0.25 V computed equilibrium overpotential Li 2O grain boundaries with sufficiently large pores can accommodate Li0 atoms which aid e– leakage and passivationmore » breakdown. Strain often accompanies Li insertion; applying an ~1.7% strain already lowers the computed overpotential to 0.1 V. Lithium metal nanostructures as thin as 12 Å are thermodynamically favored inside cracks in Li 2O films, becoming “incipient lithium filaments”. LiF films are more resistant to lithium metal growth. Finally, the models used herein should in turn inform passivating strategies in all-solid-state batteries.« less

Elastic properties of dense solid phases of hard cyclic pentamers and heptamers in two dimensions.

PubMed

Wojciechowski, K W; Tretiakov, K V; Kowalik, M

2003-03-01

Systems of model planar, nonconvex, hard-body "molecules" of fivefold and sevenfold symmetry axes are studied by constant pressure Monte Carlo simulations with variable shape of the periodic box. The molecules, referred to as pentamers (heptamers), are composed of five (seven) identical hard disks "atoms" with centers forming regular pentagons (heptagons) of sides equal to the disk diameter. The elastic compliances of defect-free solid phases are computed by analysis of strain fluctuations and the reference (equilibrium) state is determined within the same run in which the elastic properties are computed. Results obtained by using pseudorandom number generators based on the idea proposed by Holian and co-workers [Holian et al., Phys. Rev. E 50, 1607 (1994)] are in good agreement with the results generated by DRAND48. It is shown that singular behavior of the elastic constants near close packing is in agreement with the free volume approximation; the coefficients of the leading singularities are estimated. The simulations prove that the highest density structures of heptamers (in which the molecules cannot rotate) are auxetic, i.e., show negative Poisson ratios.

NMR Investigations of Noncovalent Carbon Tetrel Bonds. Computational Assessment and Initial Experimental Observation.

PubMed

Southern, Scott A; Bryce, David L

2015-12-10

Group IV tetrel elements may act as tetrel bond donors, whereby a region of positive electrostatic potential (σ-hole) interacts with a Lewis base. The results of calculations of NMR parameters are reported for a series of model compounds exhibiting tetrel bonding from a methyl carbon to the oxygen or nitrogen atoms in various functional groups. The (13)C chemical shift (δiso) and the (1c)J((13)C,Y) coupling (Y = (17)O, (15)N) across the tetrel bond are recorded as a function of geometry. The sensitivity of the NMR parameters to the noncovalent interaction is demonstrated via an increase in δiso and in |(1c)J((13)C,Y)| as the tetrel bond shortens. Gauge-including projector-augmented wave density functional theory (DFT) calculations of δiso are reported for crystals that exhibit tetrel bonding in the solid state. Experimental δiso values for solid sarcosine and its tetrel-bonded salts corroborate the computational findings. This work offers new insights into tetrel bonding and facilitates the incorporation of tetrel bonds as restraints in NMR crystallographic structure refinement.

Spatial Heterogeneities and Onset of Passivation Breakdown at Lithium Anode Interfaces

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

Leung, Kevin; Jungjohann, Katherine L.

Effective passivation of lithium metal surfaces, and prevention of battery-shorting lithium dendrite growth, are critical for implementing lithium metal anodes for batteries with increased power densities. Nanoscale surface heterogeneities can be “hot spots” where anode passivation breaks down. Motivated by the observation of lithium dendrites in pores and grain boundaries in all-solid batteries, we examine lithium metal surfaces covered with Li 2O and/or LiF thin films with grain boundaries in them. Electronic structure calculations show that at >0.25 V computed equilibrium overpotential Li 2O grain boundaries with sufficiently large pores can accommodate Li0 atoms which aid e– leakage and passivationmore » breakdown. Strain often accompanies Li insertion; applying an ~1.7% strain already lowers the computed overpotential to 0.1 V. Lithium metal nanostructures as thin as 12 Å are thermodynamically favored inside cracks in Li 2O films, becoming “incipient lithium filaments”. LiF films are more resistant to lithium metal growth. Finally, the models used herein should in turn inform passivating strategies in all-solid-state batteries.« less

Mass transfer effect of the stalk contraction-relaxation cycle of Vorticella convallaria

NASA Astrophysics Data System (ADS)

Zhou, Jiazhong; Admiraal, David; Ryu, Sangjin

2014-11-01

Vorticella convallaria is a genus of protozoa living in freshwater. Its stalk contracts and coil pulling the cell body towards the substrate at a remarkable speed, and then relaxes to its extended state much more slowly than the contraction. However, the reason for Vorticella's stalk contraction is still unknown. It is presumed that water flow induced by the stalk contraction-relaxation cycle may augment mass transfer near the substrate. We investigated this hypothesis using an experimental model with particle tracking velocimetry and a computational fluid dynamics model. In both approaches, Vorticella was modeled as a solid sphere translating perpendicular to a solid surface in water. After having been validated by the experimental model and verified by grid convergence index test, the computational model simulated water flow during the cycle based on the measured time course of stalk length changes of Vorticella. Based on the simulated flow field, we calculated trajectories of particles near the model Vorticella, and then evaluated the mass transfer effect of Vorticella's stalk contraction based on the particles' motion. We acknowlege support from Laymann Seed Grant of the University of Nebraska-Lincoln.

Second-order shaped pulsed for solid-state quantum computation

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

Sengupta, Pinaki

2008-01-01

We present the construction and detailed analysis of highly optimized self-refocusing pulse shapes for several rotation angles. We characterize the constructed pulses by the coefficients appearing in the Magnus expansion up to second order. This allows a semianalytical analysis of the performance of the constructed shapes in sequences and composite pulses by computing the corresponding leading-order error operators. Higher orders can be analyzed with the numerical technique suggested by us previously. We illustrate the technique by analyzing several composite pulses designed to protect against pulse amplitude errors, and on decoupling sequences for potentially long chains of qubits with on-site andmore » nearest-neighbor couplings.« less

Propagation Velocity of Solid Earth Tides

NASA Astrophysics Data System (ADS)

Pathak, S.

2017-12-01

One of the significant considerations in most of the geodetic investigations is to take into account the outcome of Solid Earth tides on the location and its consequent impact on the time series of coordinates. In this research work, the propagation velocity resulting from the Solid Earth tides between the Indian stations is computed. Mean daily coordinates for the stations have been computed by applying static precise point positioning technique for a day. The computed coordinates are used as an input for computing the tidal displacements at the stations by Gravity method along three directions at 1-minute interval for 24 hours. Further the baseline distances are computed between four Indian stations. Computation of the propagation velocity for Solid Earth tides can be done by the virtue of study of the concurrent effect of it in-between the stations of identified baseline distance along with the time consumed by the tides for reaching from one station to another. The propagation velocity helps in distinguishing the impact at any station if the consequence at a known station for a specific time-period is known. Thus, with the knowledge of propagation velocity, the spatial and temporal effects of solid earth tides can be estimated with respect to a known station. As theoretically explained, the tides generated are due to the position of celestial bodies rotating about Earth. So the need of study is to observe the correlation of propagation velocity with the rotation speed of the Earth. The propagation velocity of Solid Earth tides comes out to be in the range of 440-470 m/s. This velocity comes out to be in a good agreement with the Earth's rotation speed.

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.

Disk-Planet Torques from Radiation-Hydrodynamics Calculations with Spatially-Resolved Planetary Envelopes Undergoing Solids' Accretion

NASA Astrophysics Data System (ADS)

D'Angelo, G.

2016-12-01

D'Angelo & Bodenheimer (2013, ApJ, 778, 77) performed global 3D radiation-hydrodynamics disk-planet simulations aimed at studying envelope formation around planetary cores, during the phase of sustained planetesimal accretion. The calculations modeled cores of 5, 10, and 15 Earth masses orbiting a sun-like star in a protoplanetary disk extending from ap/2 to 2ap in radius, ap=5 or 10 AU being the core's orbital radius. The gas equation of state - for a solar mixture of H2, H, He - accounted for translational, rotational, and vibrational states, for molecular dissociation and atomic ionization, and for radiation energy. Dust opacity calculations applied the Mie theory to multiple grain species whose size distributions ranged from 5e-6 to 1 mm. Mesh refinement via grid nesting allowed the planets' envelopes to be resolved at the core-radius length scale. Passive tracers were used to determine the volume of gas bound to a core, defining the envelope, and resulting in planet radii comparable to the Bondi radius. The energy budjet included contributions from the accretion of solids on the cores, whose rates were self-consistently computed with a 1D planet formation code. At this stage of the planet's growth, gravitational energy released in the envelope by solids' accretion far exceeds that released by gas accretion. These models are used to determine the gravitational torques exerted by the disk's gas on the planet and the resulting orbital migration rates. Since the envelope radius is a direct product of the models, they allow for a non-ambiguous assessment of the torques exerted by gas not bound to the planet. Additionally, since planets' envelopes are fully resolved, thermal and dynamical effects on the surrounding disk's gas are accurately taken into account. The computed migration rates are compared to those obtained from existing semi-analytical formulations for planets orbiting in isothermal and adiabatic disks. Because these formulations do not account for thermodynamical interactions between the planet's envelope and the disk's gas, the numerical models are also used to quanitfy the impact of short-scale tidal interactions on the total torque acting on the planet. Computing resources were provided by the NASA High-End Computing Program through the NASA Advanced Supercomputing Division at Ames Research Center.

Research in nonlinear structural and solid mechanics

NASA Technical Reports Server (NTRS)

Mccomb, H. G., Jr. (Compiler); Noor, A. K. (Compiler)

1981-01-01

Recent and projected advances in applied mechanics, numerical analysis, computer hardware and engineering software, and their impact on modeling and solution techniques in nonlinear structural and solid mechanics are discussed. The fields covered are rapidly changing and are strongly impacted by current and projected advances in computer hardware. To foster effective development of the technology perceptions on computing systems and nonlinear analysis software systems are presented.

Monitoring Global Geophysical Fluids by Space Geodesy

NASA Technical Reports Server (NTRS)

Chao, Benjamin F.; Dehant, V.; Gross, R. S.; Ray, R. D.; Salstein, D. A.; Watkins, M.

1999-01-01

Since its establishment on 1/1/1998 by the International Earth Rotation Service, the Coordinating Center for Monitoring Global Geophysical Fluids (MGGF) and its seven Special Bureaus have engaged in an effort to support and facilitate the understanding of the geophysical fluids in global geodynamics research. Mass transports in the atmosphere-hydrosphere-solid Earth-core system (the "global geophysical fluids") will cause the following geodynamic effects on a broad time scale: (1) variations in the solid Earth's rotation (in length-of-day and polar motion/nutation) via the conservation of angular momentum and effected by torques at the fluid-solid Earth interface; (2) changes in the global gravitational field according to Newton's gravitational law; and (3) motion in the center of mass of the solid Earth relative to that of the whole Earth ("geocenter") via the conservation of linear momentum. These minute signals have become observable by space geodetic techniques, primarily VLBI, SLR, GPS, and DORIS, with ever increasing precision/accuracy and temporal/spatial resolution. Each of the seven Special Bureaus within MGGF is responsible for calculations related to a specific Earth component or aspect -- Atmosphere, Ocean, Hydrology, Ocean Tides, Mantle, Core, and Gravity/Geocenter. Angular momenta and torques, gravitational coefficients, and geocenter shift will be computed for geophysical fluids based on global observational data, and from state-of-the-art models, some of which assimilate such data. The computed quantities, algorithm and data formats are standardized. The results are archived and made available to the scientific research community. This paper reports the status of the MGGF activities and current results.

Melting of Simple Solids and the Elementary Excitations of the Communal Entropy

NASA Astrophysics Data System (ADS)

Bongiorno, Angelo

2010-03-01

The melting phase transition of simple solids is addressed through the use of atomistic computer simulations. Three transition metals (Ni, Au, and Pt) and a semiconductor (Si) are considered in this study. Iso-enthalpic molecular dynamics simulations are used to compute caloric curves across the solid-to-liquid phase transition of a periodic crystalline system, to construct the free energy function of the solid and liquid phases, and thus to derive the thermodynamical limit of the melting point, latent heat and entropy of fusion of the material. The computational strategy used in this study yields accurate estimates of melting parameters, it consents to determine the superheating and supercooling temperature limits, and it gives access to the atomistic mechanisms mediating the melting process. In particular, it is found that the melting phase transition in simple solids is driven by exchange steps involving a few atoms and preserving the crystalline structure. These self-diffusion phenomena correspond to the elementary excitations of the communal entropy and, as their rate depends on the local material cohesivity, they mediate both the homogeneous and non-homogeneous melting process in simple solids.

Innovative microwave design leads to smart, small EW systems

NASA Astrophysics Data System (ADS)

Niehenke, Edward C.

1988-02-01

An account is given of the state-of-the-art in microwave component and system design for EW systems, whose size and weight has been progressively reduced in recent years as a result of continuing design innovation in microwave circuitry. Typically, AI-function computers are employed to control microwave functions in a way that allows rapid RAM or ROM software modification to meet new performance requirements, thereby obviating hardware modifications. Attention is given to high-isolation GaAs MMIC filters, switches and amplifiers, frequency converters, instantaneous frequency measurement systems, frequency translators, digital RF memories, and high effective radiated power solid-state active antenna arrays.

Electrical Control of g-Factor in a Few-Hole Silicon Nanowire MOSFET.

PubMed

Voisin, B; Maurand, R; Barraud, S; Vinet, M; Jehl, X; Sanquer, M; Renard, J; De Franceschi, S

2016-01-13

Hole spins in silicon represent a promising yet barely explored direction for solid-state quantum computation, possibly combining long spin coherence, resulting from a reduced hyperfine interaction, and fast electrically driven qubit manipulation. Here we show that a silicon-nanowire field-effect transistor based on state-of-the-art silicon-on-insulator technology can be operated as a few-hole quantum dot. A detailed magnetotransport study of the first accessible hole reveals a g-factor with unexpectedly strong anisotropy and gate dependence. We infer that these two characteristics could enable an electrically driven g-tensor-modulation spin resonance with Rabi frequencies exceeding several hundred mega-Hertz.

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

Coordinated HArd Sphere Model (CHASM): A Simplified Model for Silicate and Oxide Liquids at Mantle Conditions

NASA Astrophysics Data System (ADS)

Wolf, A. S.; Asimow, P. D.; Stevenson, D. J.

2013-12-01

Recent first-principles theoretical calculations (Stixrude 2009) and experimental shock-wave investigations (Mosenfelder 2009) indicate that melting perovskite requires significantly less energy than previously thought, supporting the idea of a deep-mantle magma ocean early in Earth's history. The modern-day solid Earth is thus likely the result of crystallization from an early predominantly molten state, a process that is primarily controlled by the poorly understood behavior of silicate melts at extreme pressures and temperatures. Probing liquid thermodynamics at mantle conditions is difficult for both theory and experiment, and further challenges are posed by the large relevant compositional space including at least MgO, SiO2, and FeO. First-principles molecular dynamics has been used with great success to determine the high P-T properties of a small set of fixed composition silicate-oxide liquids including MgO (Karki 2006), SiO2 (Karki 2007), Mg2SiO4 (de Koker 2008), MgSiO3 (Stixrude 2005), and Fe2SiO4 (Ramo 2012). While extremely powerful, this approach has limitations including high computational cost, lower bounds on temperature due to relaxation constraints, as well as restrictions to length scales and time scales that are many orders of magnitude smaller than those relevant to the Earth or experimental methods. As a compliment to accurate first-principles calculations, we have developed the Coordinated HArd Sphere Model (CHASM). We extend the standard hard sphere mixture model, recently applied to silicate liquids by Jing (2011), by accounting for the range of oxygen coordination states available to liquid cations. Utilizing approximate analytic expressions for the hard sphere model, the method can predict complex liquid structure and thermodynamics while remaining computationally efficient. Requiring only minutes on standard desktop computers rather than months on supercomputers, the CHASM approach is well-suited to providing an approximate thermodynamic map of the wide compositional space relevant to early Earth evolution. As a first step on this path, we apply the CHASM formalism to the MgO system. We first demonstrate that the model parameters can be obtained by training on equation of state data for a variety of crystal polymorphs, which discretely sample the continuous range of coordination states available to the liquid; training only on solid data, CHASM thus provides a fully predictive model for oxide liquids. Using the best-fit parameter values, the coordination evolution and equation of state of MgO liquid is determined by free-energy minimization over a wide P-T range. These results are evaluated by favorable comparison with predictions from published first-principles molecular dynamics calculations, indicating that CHASM is accurately capturing the dominant physical mechanism controlling the behavior of high pressure oxide liquids. By combining the CHASM description of MgO liquid with a thermodynamic model for solid MgO periclase, we also compare the MgO melting curve with both first principles computations and shock wave measurements. Future development of the CHASM model will incorporate SiO2, FeO, and Al2O3, providing a simple physical framework that enables both interpretation of experiments and prediction of behavior currently outside our technical or computational capabilities.

Direct measurement of nonlocal entanglement of two-qubit spin quantum states.

PubMed

Cheng, Liu-Yong; Yang, Guo-Hui; Guo, Qi; Wang, Hong-Fu; Zhang, Shou

2016-01-18

We propose efficient schemes of direct concurrence measurement for two-qubit spin and photon-polarization entangled states via the interaction between single-photon pulses and nitrogen-vacancy (NV) centers in diamond embedded in optical microcavities. For different entangled-state types, diversified quantum devices and operations are designed accordingly. The initial unknown entangled states are possessed by two spatially separated participants, and nonlocal spin (polarization) entanglement can be measured with the aid of detection probabilities of photon (NV center) states. This non-demolition entanglement measurement manner makes initial entangled particle-pair avoid complete annihilation but evolve into corresponding maximally entangled states. Moreover, joint inter-qubit operation or global qubit readout is not required for the presented schemes and the final analyses inform favorable performance under the current parameters conditions in laboratory. The unique advantages of spin qubits assure our schemes wide potential applications in spin-based solid quantum information and computation.

Accelerated Enveloping Distribution Sampling: Enabling Sampling of Multiple End States while Preserving Local Energy Minima.

PubMed

Perthold, Jan Walther; Oostenbrink, Chris

2018-05-17

Enveloping distribution sampling (EDS) is an efficient approach to calculate multiple free-energy differences from a single molecular dynamics (MD) simulation. However, the construction of an appropriate reference-state Hamiltonian that samples all states efficiently is not straightforward. We propose a novel approach for the construction of the EDS reference-state Hamiltonian, related to a previously described procedure to smoothen energy landscapes. In contrast to previously suggested EDS approaches, our reference-state Hamiltonian preserves local energy minima of the combined end-states. Moreover, we propose an intuitive, robust and efficient parameter optimization scheme to tune EDS Hamiltonian parameters. We demonstrate the proposed method with established and novel test systems and conclude that our approach allows for the automated calculation of multiple free-energy differences from a single simulation. Accelerated EDS promises to be a robust and user-friendly method to compute free-energy differences based on solid statistical mechanics.

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.

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.

Crystal Orientation-Dependent Reactivity of Oxide Surfaces in Contact with Lithium Metal.

PubMed

Connell, Justin G; Zhu, Yisi; Zapol, Peter; Tepavcevic, Sanja; Sharafi, Asma; Sakamoto, Jeff; Curtiss, Larry A; Fong, Dillon D; Freeland, John W; Markovic, Nenad M

2018-05-23

Understanding ionic transport across interfaces between dissimilar materials and the intrinsic chemical stability of such interfaces is a fundamental challenge spanning many disciplines and is of particular importance for designing conductive and stable solid electrolytes for solid-state Li-ion batteries. In this work, we establish a surface science-based approach for assessing the intrinsic stability of oxide materials in contact with Li metal. Through a combination of experimental and computational insights, using Nb-doped SrTiO 3 (Nb/STO) single crystals as a model system, we were able to understand the impact of crystallographic orientation and surface morphology on the extent of the chemical reactions that take place between surface Nb, Ti, and Sr upon reaction with Li. By expanding our approach to investigate the intrinsic stability of the technologically relevant, polycrystalline Nb-doped lithium lanthanum zirconium oxide (Li 6.5 La 3 Zr 1.5 Nb 0.5 O 12 ) system, we found that this material reacts with Li metal through the reduction of Nb, similar to that observed for Nb/STO. These results clearly demonstrate the feasibility of our approach to assess the intrinsic (in)stability of oxide materials for solid-state batteries and point to new strategies for understanding the performance of such systems.

Mechanisms of heterogeneous crystal growth in atomic systems: insights from computer simulations.

PubMed

Gulam Razul, M S; Hendry, J G; Kusalik, P G

2005-11-22

In this paper we analyze the atomic-level structure of solid/liquid interfaces of Lennard-Jones fcc systems. The 001, 011, and 111 faces are examined during steady-state growth and melting of these crystals. The mechanisms of crystallization and melting are explored using averaged configurations generated during these steady-state runs, where subsequent tagging and labeling of particles at the interface provide many insights into the detailed atomic behavior at the freezing and melting interfaces. The interfaces are generally found to be rough and we observe the structure of freezing and melting interfaces to be very similar. Large structural fluctuations with solidlike and liquidlike characteristics are apparent in both the freezing and melting interfaces. The behavior at the interface observed under either growth or melting conditions reflects a competition between ordering and disordering processes. In addition, we observe atom hopping that imparts liquidlike characteristics to the solid side of the interfaces for all three crystal faces. Solid order is observed to extend as rough, three-dimensional protuberances through the interface, particularly for the 001 and 011 faces. We are also able to reconcile our different measures for the interfacial width and address the onset of asymmetry in the growth rates at high rates of crystal growth/melting.

Solid-state NMR calculations for metal oxides and gallates: Shielding and quadrupolar parameters for perovskites and related phases

NASA Astrophysics Data System (ADS)

Middlemiss, Derek S.; Blanc, Frédéric; Pickard, Chris J.; Grey, Clare P.

2010-05-01

The NMR parameters obtained from solid-state DFT calculations within the GIPAW approach for 17O- and 69/71Ga-sites in a range of predominantly oxide-based (group II monoxides, SrTiO 3, BaZrO 3, BaSnO 3, BaTiO 3, LaAlO 3, LaGaO 3, SrZrO 3, MgSiO 3 and Ba 2In 2O 5), and gallate (α- and β-Ga 2O 3, LiGaO 2, NaGaO 2, GaPO 4 and LaGaO 3) materials are compared with experimental values, with a view to the future application of a similar approach to doped phases of interest as candidate intermediate temperature solid oxide fuel cell (ITSOFC) electrolytes. Isotropic and anisotropic chemical shift parameters, quadrupolar coupling constants, and associated asymmetries are presented and analyzed. The unusual GaO 5 site occurring in LaGaGe 2O 7 is also fully characterised. In general, it is found that the theoretical results closely track the experimental trends, though some deviations are identified and discussed, particularly in regard to quadrupolar ηQ-values. The high quality of the computed results suggests that this approach can be extended to study more complex and disordered phases.

Crystal Orientation-Dependent Reactivity of Oxide Surfaces in Contact with Lithium Metal.

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

Connell, Justin G.; Zhu, Yisi; Zapol, Peter

Understanding ionic transport across interfaces between dissimilar materials and the intrinsic chemical stability of such interfaces is a fundamental challenge spanning many disciplines and is of particular importance for designing conductive and stable solid electrolytes for solid-state Li-ion batteries. In this work, we establish a surface science-based approach for assessing the intrinsic stability of oxide materials in contact with Li metal. Through a combination of experimental and computational insights, using Nb-doped SrTiO3 (Nb/STO) single crystals as a model system, we were able to understand the impact of crystallographic orientation and surface morphology on the extent of the chemical reactions thatmore » take place between surface Nb, Ti, and Sr upon reaction with Li. By expanding our approach to investigate the intrinsic stability of the technologically relevant, polycrystalline Nb-doped lithium lanthanum zirconium oxide (Li6.5La3Zr1.5Nb0.5O12) system, we found that this material reacts with Li metal through the reduction of Nb, similar to that observed for Nb/STO. These results clearly demonstrate the feasibility of our approach to assess the intrinsic (in)stability of oxide materials for solid-state batteries and point to new strategies for understanding the performance of such systems.« less

Detonation Product EOS Studies: Using ISLS to Refine Cheetah

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

Zaug, J M; Howard, W M; Fried, L E

2001-08-08

Knowledge of an effective interatomic potential function underlies any effort to predict or rationalize the properties of solids and liquids. The experiments we undertake are directed towards determination of equilibrium and dynamic properties of simple fluids at densities sufficiently high that traditional computational methods and semi-empirical forms successful at ambient conditions may require reconsideration. In this paper we present high-pressure and temperature experimental sound speed data on a simple fluid, methanol. Impulsive Stimulated Light Scattering (ISLS) conducted on diamond-anvil cell (DAC) encapsulated samples offers an experimental approach to determine cross-pair potential interactions through equation of state determinations. In addition themore » kinetics of structural relaxation in fluids can be studied. We compare our experimental results with our thermochemical computational model Cheetah. Computational models are systematically improved with each addition of experimental data.« less

Modeling of convection phenomena in Bridgman-Stockbarger crystal growth

NASA Technical Reports Server (NTRS)

Carlson, F. M.; Eraslan, A. H.; Sheu, J. Z.

1985-01-01

Thermal convection phenomena in a vertically oriented Bridgman-Stockbarger apparatus were modeled by computer simulations for different gravity conditions, ranging from earth conditions to extremely low gravity, approximate space conditions. The modeling results were obtained by the application of a state-of-the art, transient, multi-dimensional, completely densimetrically coupled, discrete-element computational model which was specifically developed for the simulation of flow, temperature, and species concentration conditions in two-phase (solid-liquid) systems. The computational model was applied to the simulation of the flow and the thermal conditions associated with the convection phenomena in a modified Germanium-Silicon charge enclosed in a stationary fused-silica ampoule. The results clearly indicated that the gravitational field strength influences the characteristics of the coherent vortical flow patterns, interface shape and position, maximum melt velocity, and interfacial normal temperature gradient.

Effect of particle size on the UV pulsed-laser scribing in computational fluid dynamics-based simulations

NASA Astrophysics Data System (ADS)

Park, Kwan-Woo; Na, Suck-Joo

2010-06-01

A computational model for UV pulsed-laser scribing of silicon target is presented and compared with experimental results. The experiments were performed with a high-power Q-switched diode-pumped solid state laser which was operated at 355 nm. They were conducted on n-type 500 μm thick silicon wafers. The scribing width and depth were measured using scanning electron microscopy. The model takes into account major physics, such as heat transfer, evaporation, multiple reflections, and Rayleigh scattering. It also considers the attenuation and redistribution of laser energy due to Rayleigh scattering. Especially, the influence of the average particle sizes in the model is mainly investigated. Finally, it is shown that the computational model describing the laser scribing of silicon is valid at an average particle size of about 10 nm.

Synthesis, characterization and theoretical study in gaseous and solid phases of the imine 4-Acetyl-N-(4-methoxybenzylidene)aniline

NASA Astrophysics Data System (ADS)

Batista, J. F. N.; Cruz, J. W.; Doriguetto, A. C.; Torres, C.; de Almeida, E. T.; Camps, I.

2017-11-01

In the present paper we describe the synthesis and characterization of the Schiff's base or imine 4-Acetyl-N-(4-methoxybenzylidene)aniline (1), which provided experimental support for the theoretical calculations. The imine was characterized by infrared spectroscopy and single crystal XRD techniques. The computational studies were performed using the density functional theory (DFT) for the gaseous and solid phases. As similar compounds already shown biological activity, the pharmacokinetic properties of (1) were evaluated. Our results shown that (1), in its gaseous form, it is electronically stable and has pharmacological drug like properties. Due to its structural similarity with commercial drugs, it is a promise candidate to act as a nonsteroidal anti-inflammatory and to treat dementia, sleep disorders, alcohol dependence, and psychosis. From the solid state calculations we obtain that (1) is a low gap semiconductor and can act as an absorber for electromagnetic radiations with energy greater that ∼ 0.9eV .

Creation of Anatomically Accurate Computer-Aided Design (CAD) Solid Models from Medical Images

NASA Technical Reports Server (NTRS)

Stewart, John E.; Graham, R. Scott; Samareh, Jamshid A.; Oberlander, Eric J.; Broaddus, William C.

1999-01-01

Most surgical instrumentation and implants used in the world today are designed with sophisticated Computer-Aided Design (CAD)/Computer-Aided Manufacturing (CAM) software. This software automates the mechanical development of a product from its conceptual design through manufacturing. CAD software also provides a means of manipulating solid models prior to Finite Element Modeling (FEM). Few surgical products are designed in conjunction with accurate CAD models of human anatomy because of the difficulty with which these models are created. We have developed a novel technique that creates anatomically accurate, patient specific CAD solids from medical images in a matter of minutes.

Solid-state NMR/NQR and first-principles study of two niobium halide cluster compounds.

PubMed

Perić, Berislav; Gautier, Régis; Pickard, Chris J; Bosiočić, Marko; Grbić, Mihael S; Požek, Miroslav

2014-01-01

Two hexanuclear niobium halide cluster compounds with a [Nb6X12](2+) (X=Cl, Br) diamagnetic cluster core, have been studied by a combination of experimental solid-state NMR/NQR techniques and PAW/GIPAW calculations. For niobium sites the NMR parameters were determined by using variable Bo field static broadband NMR measurements and additional NQR measurements. It was found that they possess large positive chemical shifts, contrary to majority of niobium compounds studied so far by solid-state NMR, but in accordance with chemical shifts of (95)Mo nuclei in structurally related compounds containing [Mo6Br8](4+) cluster cores. Experimentally determined δiso((93)Nb) values are in the range from 2,400 to 3,000 ppm. A detailed analysis of geometrical relations between computed electric field gradient (EFG) and chemical shift (CS) tensors with respect to structural features of cluster units was carried out. These tensors on niobium sites are almost axially symmetric with parallel orientation of the largest EFG and the smallest CS principal axes (Vzz and δ33) coinciding with the molecular four-fold axis of the [Nb6X12](2+) unit. Bridging halogen sites are characterized by large asymmetry of EFG and CS tensors, the largest EFG principal axis (Vzz) is perpendicular to the X-Nb bonds, while intermediate EFG principal axis (Vyy) and the largest CS principal axis (δ11) are oriented in the radial direction with respect to the center of the cluster unit. For more symmetrical bromide compound the PAW predictions for EFG parameters are in better correspondence with the NMR/NQR measurements than in the less symmetrical chlorine compound. Theoretically predicted NMR parameters of bridging halogen sites were checked by (79/81)Br NQR and (35)Cl solid-state NMR measurements. Copyright © 2014 Elsevier Inc. All rights reserved.

Integration of nanoscale memristor synapses in neuromorphic computing architectures

NASA Astrophysics Data System (ADS)

Indiveri, Giacomo; Linares-Barranco, Bernabé; Legenstein, Robert; Deligeorgis, George; Prodromakis, Themistoklis

2013-09-01

Conventional neuro-computing architectures and artificial neural networks have often been developed with no or loose connections to neuroscience. As a consequence, they have largely ignored key features of biological neural processing systems, such as their extremely low-power consumption features or their ability to carry out robust and efficient computation using massively parallel arrays of limited precision, highly variable, and unreliable components. Recent developments in nano-technologies are making available extremely compact and low power, but also variable and unreliable solid-state devices that can potentially extend the offerings of availing CMOS technologies. In particular, memristors are regarded as a promising solution for modeling key features of biological synapses due to their nanoscale dimensions, their capacity to store multiple bits of information per element and the low energy required to write distinct states. In this paper, we first review the neuro- and neuromorphic computing approaches that can best exploit the properties of memristor and scale devices, and then propose a novel hybrid memristor-CMOS neuromorphic circuit which represents a radical departure from conventional neuro-computing approaches, as it uses memristors to directly emulate the biophysics and temporal dynamics of real synapses. We point out the differences between the use of memristors in conventional neuro-computing architectures and the hybrid memristor-CMOS circuit proposed, and argue how this circuit represents an ideal building block for implementing brain-inspired probabilistic computing paradigms that are robust to variability and fault tolerant by design.

Spark Plasma Sintering As a Solid-State Recycling Technique: The Case of Aluminum Alloy Scrap Consolidation

PubMed Central

Paraskevas, Dimos; Vanmeensel, Kim; Vleugels, Jef; Dewulf, Wim; Deng, Yelin; Duflou, Joost R.

2014-01-01

Recently, “meltless” recycling techniques have been presented for the light metals category, targeting both energy and material savings by bypassing the final recycling step of remelting. In this context, the use of spark plasma sintering (SPS) is proposed in this paper as a novel solid-state recycling technique. The objective is two-fold: (I) to prove the technical feasibility of this approach; and (II) to characterize the recycled samples. Aluminum (Al) alloy scrap was selected to demonstrate the SPS effectiveness in producing fully-dense samples. For this purpose, Al alloy scrap in the form of machining chips was cold pre-compacted and sintered bellow the solidus temperature at 490 °C, under elevated pressure of 200 MPa. The dynamic scrap compaction, combined with electric current-based joule heating, achieved partial fracture of the stable surface oxides, desorption of the entrapped gases and activated the metallic surfaces, resulting in efficient solid-state chip welding eliminating residual porosity. The microhardness, the texture, the mechanical properties, the microstructure and the density of the recycled specimens have been investigated. An X-ray computed tomography (CT) analysis confirmed the density measurements, revealing a void-less bulk material with homogeneously distributed intermetallic compounds and oxides. The oxide content of the chips incorporated within the recycled material slightly increases its elastic properties. Finally, a thermal distribution simulation of the process in different segments illustrates the improved energy efficiency of this approach. PMID:28788153

Spark Plasma Sintering As a Solid-State Recycling Technique: The Case of Aluminum Alloy Scrap Consolidation.

PubMed

Paraskevas, Dimos; Vanmeensel, Kim; Vleugels, Jef; Dewulf, Wim; Deng, Yelin; Duflou, Joost R

2014-08-06

Recently, "meltless" recycling techniques have been presented for the light metals category, targeting both energy and material savings by bypassing the final recycling step of remelting. In this context, the use of spark plasma sintering (SPS) is proposed in this paper as a novel solid-state recycling technique. The objective is two-fold: (I) to prove the technical feasibility of this approach; and (II) to characterize the recycled samples. Aluminum (Al) alloy scrap was selected to demonstrate the SPS effectiveness in producing fully-dense samples. For this purpose, Al alloy scrap in the form of machining chips was cold pre-compacted and sintered bellow the solidus temperature at 490 °C, under elevated pressure of 200 MPa. The dynamic scrap compaction, combined with electric current-based joule heating, achieved partial fracture of the stable surface oxides, desorption of the entrapped gases and activated the metallic surfaces, resulting in efficient solid-state chip welding eliminating residual porosity. The microhardness, the texture, the mechanical properties, the microstructure and the density of the recycled specimens have been investigated. An X-ray computed tomography (CT) analysis confirmed the density measurements, revealing a void-less bulk material with homogeneously distributed intermetallic compounds and oxides. The oxide content of the chips incorporated within the recycled material slightly increases its elastic properties. Finally, a thermal distribution simulation of the process in different segments illustrates the improved energy efficiency of this approach.

Quantifying confidence in density functional theory predictions of magnetic ground states

NASA Astrophysics Data System (ADS)

Houchins, Gregory; Viswanathan, Venkatasubramanian

2017-10-01

Density functional theory (DFT) simulations, at the generalized gradient approximation (GGA) level, are being routinely used for material discovery based on high-throughput descriptor-based searches. The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully for the former, oftentimes good candidates are lost due to the uncertainty associated with the DFT-predicted material properties. Uncertainty associated with DFT predictions has gained prominence and has led to the development of exchange correlation functionals that have built-in error estimation capability. In this work, we demonstrate the use of built-in error estimation capabilities within the BEEF-vdW exchange correlation functional for quantifying the uncertainty associated with the magnetic ground state of solids. We demonstrate this approach by calculating the uncertainty estimate for the energy difference between the different magnetic states of solids and compare them against a range of GGA exchange correlation functionals as is done in many first-principles calculations of materials. We show that this estimate reasonably bounds the range of values obtained with the different GGA functionals. The estimate is determined as a postprocessing step and thus provides a computationally robust and systematic approach to estimating uncertainty associated with predictions of magnetic ground states. We define a confidence value (c-value) that incorporates all calculated magnetic states in order to quantify the concurrence of the prediction at the GGA level and argue that predictions of magnetic ground states from GGA level DFT is incomplete without an accompanying c-value. We demonstrate the utility of this method using a case study of Li-ion and Na-ion cathode materials and the c-value metric correctly identifies that GGA-level DFT will have low predictability for NaFePO4F . Further, there needs to be a systematic test of a collection of plausible magnetic states, especially in identifying antiferromagnetic (AFM) ground states. We believe that our approach of estimating uncertainty can be readily incorporated into all high-throughput computational material discovery efforts and this will lead to a dramatic increase in the likelihood of finding good candidate materials.

Effective W-state fusion strategies for electronic and photonic qubits via the quantum-dot-microcavity coupled system.

PubMed

Han, Xue; Hu, Shi; Guo, Qi; Wang, Hong-Fu; Zhu, Ai-Dong; Zhang, Shou

2015-08-05

We propose effective fusion schemes for stationary electronic W state and flying photonic W state, respectively, by using the quantum-dot-microcavity coupled system. The present schemes can fuse a n-qubit W state and a m-qubit W state to a (m + n - 1)-qubit W state, that is, these schemes can be used to not only create large W state with small ones, but also to prepare 3-qubit W states with Bell states. The schemes are based on the optical selection rules and the transmission and reflection rules of the cavity and can be achieved with high probability. We evaluate the effect of experimental imperfections and the feasibility of the schemes, which shows that the present schemes can be realized with high fidelity in both the weak coupling and the strong coupling regimes. These schemes may be meaningful for the large-scale solid-state-based quantum computation and the photon-qubit-based quantum communication.

Thermal Hydraulics Design and Analysis Methodology for a Solid-Core Nuclear Thermal Rocket Engine Thrust Chamber

NASA Technical Reports Server (NTRS)

Wang, Ten-See; Canabal, Francisco; Chen, Yen-Sen; Cheng, Gary; Ito, Yasushi

2013-01-01

Nuclear thermal propulsion is a leading candidate for in-space propulsion for human Mars missions. This chapter describes a thermal hydraulics design and analysis methodology developed at the NASA Marshall Space Flight Center, in support of the nuclear thermal propulsion development effort. The objective of this campaign is to bridge the design methods in the Rover/NERVA era, with a modern computational fluid dynamics and heat transfer methodology, to predict thermal, fluid, and hydrogen environments of a hypothetical solid-core, nuclear thermal engine the Small Engine, designed in the 1960s. The computational methodology is based on an unstructured-grid, pressure-based, all speeds, chemically reacting, computational fluid dynamics and heat transfer platform, while formulations of flow and heat transfer through porous and solid media were implemented to describe those of hydrogen flow channels inside the solid24 core. Design analyses of a single flow element and the entire solid-core thrust chamber of the Small Engine were performed and the results are presented herein

Solid-state modeling of the terahertz spectrum of the high explosive HMX.

PubMed

Allis, Damian G; Prokhorova, Darya A; Korter, Timothy M

2006-02-09

The experimental solid-state terahertz (THz) spectrum (3-120 cm(-1)) of the beta-crystal form of the high explosive octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) has been analyzed using solid-state density functional theory calculations. Various density functionals (both generalized gradient approximation and local density approximation) are compared in terms of their abilities to reproduce the experimentally observed solid-state structure and low-frequency vibrational motions. Good-to-excellent agreement between solid-state theory and experiment can be achieved in the THz region where isolated-molecule calculations fail to reproduce the observed spectral features, demonstrating a clear limitation of using isolated-molecule calculations for the assignment of THz frequency motions in molecular solids. The deficiency of isolated-molecule calculations is traced to modification of the molecular structure in the solid state through crystal packing effects and the formation of weak C-H...O hydrogen bonds.

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

Structure and transport properties of a plastic crystal ion conductor: diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate.

PubMed

Jin, Liyu; Nairn, Kate M; Forsyth, Craig M; Seeber, Aaron J; MacFarlane, Douglas R; Howlett, Patrick C; Forsyth, Maria; Pringle, Jennifer M

2012-06-13

Understanding the ion transport behavior of organic ionic plastic crystals (OIPCs) is crucial for their potential application as solid electrolytes in various electrochemical devices such as lithium batteries. In the present work, the ion transport mechanism is elucidated by analyzing experimental data (single-crystal XRD, multinuclear solid-state NMR, DSC, ionic conductivity, and SEM) as well as the theoretical simulations (second moment-based solid static NMR line width simulations) for the OIPC diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate ([P(1,2,2,4)][PF(6)]). This material displays rich phase behavior and advantageous ionic conductivities, with three solid-solid phase transitions and a highly "plastic" and conductive final solid phase in which the conductivity reaches 10(-3) S cm(-1). The crystal structure shows unique channel-like packing of the cations, which may allow the anions to diffuse more easily than the cations at lower temperatures. The strongly phase-dependent static NMR line widths of the (1)H, (19)F, and (31)P nuclei in this material have been well simulated by different levels of molecular motions in different phases. Thus, drawing together of the analytical and computational techniques has allowed the construction of a transport mechanism for [P(1,2,2,4)][PF(6)]. It is also anticipated that utilization of these techniques will allow a more detailed understanding of the transport mechanisms of other plastic crystal electrolyte materials.

Solid H2 in the interstellar medium

NASA Astrophysics Data System (ADS)

Füglistaler, A.; Pfenniger, D.

2018-06-01

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

Multiphysics Computational Analysis of a Solid-Core Nuclear Thermal Engine Thrust Chamber

NASA Technical Reports Server (NTRS)

Wang, Ten-See; Canabal, Francisco; Cheng, Gary; Chen, Yen-Sen

2007-01-01

The objective of this effort is to develop an efficient and accurate computational heat transfer methodology to predict thermal, fluid, and hydrogen environments for a hypothetical solid-core, nuclear thermal engine - the Small Engine. In addition, the effects of power profile and hydrogen conversion on heat transfer efficiency and thrust performance were also investigated. The computational methodology is based on an unstructured-grid, pressure-based, all speeds, chemically reacting, computational fluid dynamics platform, while formulations of conjugate heat transfer were implemented to describe the heat transfer from solid to hydrogen inside the solid-core reactor. The computational domain covers the entire thrust chamber so that the afore-mentioned heat transfer effects impact the thrust performance directly. The result shows that the computed core-exit gas temperature, specific impulse, and core pressure drop agree well with those of design data for the Small Engine. Finite-rate chemistry is very important in predicting the proper energy balance as naturally occurring hydrogen decomposition is endothermic. Locally strong hydrogen conversion associated with centralized power profile gives poor heat transfer efficiency and lower thrust performance. On the other hand, uniform hydrogen conversion associated with a more uniform radial power profile achieves higher heat transfer efficiency, and higher thrust performance.

Ab initio theory of spin-orbit coupling for quantum bits in diamond exhibiting dynamic Jahn-Teller effect

NASA Astrophysics Data System (ADS)

Gali, Adam; Thiering, Gergő

Dopants in solids are promising candidates for implementations of quantum bits for quantum computing. In particular, the high-spin negatively charged nitrogen-vacancy defect (NV) in diamond has become a leading contender in solid-state quantum information processing. The initialization and readout of the spin is based on the spin-selective decay of the photo-excited electron to the ground state which is mediated by spin-orbit coupling between excited states states and phonons. Generally, the spin-orbit coupling plays a crucial role in the optical spinpolarization and readout of NV quantum bit (qubit) and alike. Strong electron-phonon coupling in dynamic Jahn-Teller (DJT) systems can substantially influence the effective strength of spin-orbit coupling. Here we show by ab initio supercell density functional theory (DFT) calculations that the intrinsic spin-orbit coupling is strongly damped by DJT effect in the triplet excited state that has a consequence on the rate of non-radiative decay. This theory is applied to the ground state of silicon-vacancy (SiV) and germanium-vacancy (GeV) centers in their negatively charged state that can also act like qubits. We show that the intrinsic spin-orbit coupling in SiV and GeV centers is in the 100 GHz region, in contrast to the NV center of 10 GHz region. Our results provide deep insight in the nature of SiV and GeV qubits in diamond. EU FP7 DIADEMS project (Contract No. 611143).

Free energy of steps using atomistic simulations

NASA Astrophysics Data System (ADS)

Freitas, Rodrigo; Frolov, Timofey; Asta, Mark

The properties of solid-liquid interfaces are known to play critical roles in solidification processes. Particularly special importance is given to thermodynamic quantities that describe the equilibrium state of these surfaces. For example, on the solid-liquid-vapor heteroepitaxial growth of semiconductor nanowires the crystal nucleation process on the faceted solid-liquid interface is influenced by the solid-liquid and vapor-solid interfacial free energies, and also by the free energies of associated steps at these faceted interfaces. Crystal-growth theories and mesoscale simulation methods depend on quantitative information about these properties, which are often poorly characterized from experimental measurements. In this work we propose an extension of the capillary fluctuation method for calculation of the free energy of steps on faceted crystal surfaces. From equilibrium atomistic simulations of steps on (111) surfaces of Copper we computed accurately the step free energy for different step orientations. We show that the step free energy remains finite at all temperature up to the melting point and that the results obtained agree with the more well established method of thermodynamic integration if finite size effects are taken into account. The research of RF and MA at UC Berkeley were supported by the US National Science Foundation (Grant No. DMR-1105409). TF acknowledges support through a postdoctoral fellowship from the Miller Institute for Basic Research in Science.

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Wang, Aiping; Kadam, Sanket; Li, Hong; Shi, Siqi; Qi, Yue

2018-03-01

A passivation layer called the solid electrolyte interphase (SEI) is formed on electrode surfaces from decomposition products of electrolytes. The SEI allows Li+ transport and blocks electrons in order to prevent further electrolyte decomposition and ensure continued electrochemical reactions. The formation and growth mechanism of the nanometer thick SEI films are yet to be completely understood owing to their complex structure and lack of reliable in situ experimental techniques. Significant advances in computational methods have made it possible to predictively model the fundamentals of SEI. This review aims to give an overview of state-of-the-art modeling progress in the investigation of SEI films on the anodes, ranging from electronic structure calculations to mesoscale modeling, covering the thermodynamics and kinetics of electrolyte reduction reactions, SEI formation, modification through electrolyte design, correlation of SEI properties with battery performance, and the artificial SEI design. Multi-scale simulations have been summarized and compared with each other as well as with experiments. Computational details of the fundamental properties of SEI, such as electron tunneling, Li-ion transport, chemical/mechanical stability of the bulk SEI and electrode/(SEI/) electrolyte interfaces have been discussed. This review shows the potential of computational approaches in the deconvolution of SEI properties and design of artificial SEI. We believe that computational modeling can be integrated with experiments to complement each other and lead to a better understanding of the complex SEI for the development of a highly efficient battery in the future.

Decision theory for computing variable and value ordering decisions for scheduling problems

NASA Technical Reports Server (NTRS)

Linden, Theodore A.

1993-01-01

Heuristics that guide search are critical when solving large planning and scheduling problems, but most variable and value ordering heuristics are sensitive to only one feature of the search state. One wants to combine evidence from all features of the search state into a subjective probability that a value choice is best, but there has been no solid semantics for merging evidence when it is conceived in these terms. Instead, variable and value ordering decisions should be viewed as problems in decision theory. This led to two key insights: (1) The fundamental concept that allows heuristic evidence to be merged is the net incremental utility that will be achieved by assigning a value to a variable. Probability distributions about net incremental utility can merge evidence from the utility function, binary constraints, resource constraints, and other problem features. The subjective probability that a value is the best choice is then derived from probability distributions about net incremental utility. (2) The methods used for rumor control in Bayesian Networks are the primary way to prevent cycling in the computation of probable net incremental utility. These insights lead to semantically justifiable ways to compute heuristic variable and value ordering decisions that merge evidence from all available features of the search state.

Three-Dimensional Wiring for Extensible Quantum Computing: The Quantum Socket

NASA Astrophysics Data System (ADS)

Béjanin, J. H.; McConkey, T. G.; Rinehart, J. R.; Earnest, C. T.; McRae, C. R. H.; Shiri, D.; Bateman, J. D.; Rohanizadegan, Y.; Penava, B.; Breul, P.; Royak, S.; Zapatka, M.; Fowler, A. G.; Mariantoni, M.

2016-10-01

Quantum computing architectures are on the verge of scalability, a key requirement for the implementation of a universal quantum computer. The next stage in this quest is the realization of quantum error-correction codes, which will mitigate the impact of faulty quantum information on a quantum computer. Architectures with ten or more quantum bits (qubits) have been realized using trapped ions and superconducting circuits. While these implementations are potentially scalable, true scalability will require systems engineering to combine quantum and classical hardware. One technology demanding imminent efforts is the realization of a suitable wiring method for the control and the measurement of a large number of qubits. In this work, we introduce an interconnect solution for solid-state qubits: the quantum socket. The quantum socket fully exploits the third dimension to connect classical electronics to qubits with higher density and better performance than two-dimensional methods based on wire bonding. The quantum socket is based on spring-mounted microwires—the three-dimensional wires—that push directly on a microfabricated chip, making electrical contact. A small wire cross section (approximately 1 mm), nearly nonmagnetic components, and functionality at low temperatures make the quantum socket ideal for operating solid-state qubits. The wires have a coaxial geometry and operate over a frequency range from dc to 8 GHz, with a contact resistance of approximately 150 m Ω , an impedance mismatch of approximately 10 Ω , and minimal cross talk. As a proof of principle, we fabricate and use a quantum socket to measure high-quality superconducting resonators at a temperature of approximately 10 mK. Quantum error-correction codes such as the surface code will largely benefit from the quantum socket, which will make it possible to address qubits located on a two-dimensional lattice. The present implementation of the socket could be readily extended to accommodate a quantum processor with a (10 ×10 )-qubit lattice, which would allow for the realization of a simple quantum memory.

PREFACE: XIX Latin American Symposium on Solid State Physics (SLAFES XIX)

NASA Astrophysics Data System (ADS)

Serquis, Adriana; Balseiro, Carlos; Bolcatto, Pablo

2009-07-01

This volume contains selected papers which have been presented at the XIX Latin American Symposium on Solid State Physics (SLAFES XIX) held at Puerto Iguazú, Argentina, from 5--10 October 2008. The conference, covering all areas of Solid State Physics, is one of the most important and traditional meetings in Physics in our region. The Latin American Symposium on Solid State Physics is a forum where researchers and students from Latin America as well as leading scientists from other parts of the world get together to exchange information, strengthen collaborations and identify new challenges in Solid State Physics. This successful series of meetings has been organised in eight different countries, the last three held in Mérida, Venezuela (2002), La Habana, Cuba (2004) and Puebla, México (2006). Following the trends of previous events, SLAFES XIX included seven plenary talks, eighteen invited talks and contributions, and 28 oral and 255 poster presentations, covering mostly the latest experimental and theoretical advances in Nanophysics, Nanomaterials and Nanotechnology, Spintronics, Magnetism, New Materials, Superconductivity, Surfaces and Interfaces, Low-Dimensional Systems, Materials Preparation and Characterization, Theory and Computing Simulations of Materials among other topics. The group of scientists participating had come from Argentina, Chile, Colombia, Cuba, Brazil, France, Spain, Switzerland and the USA We are indebted to all participants for their enthusiasm and contributions and to the members of the International Advisory Commitees. We also wish to thank to the rest of the Organizing Committee: Gustavo Lozano, Ana María Llois, Laura Steren and Edith Goldberg and very specially to Javier Schmidt, Gustavo Ruano, Marcelo Romero, Lucila Cristina and Juan Carlos Moreno for their invaluable assistance during the event. Finally we gratefully aknowledge the financial support the Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Argentina, Agencia Nacional de Promoción Científica y Tecnológica (ANPCyT), Argentina, Secretaría de Estado de Ciencia, Tecnología e Innovación, Provincia de Santa Fe, Argentina, Centro Latinoamericano de Física (CLAF), Universidad Nacional del Litoral, Santa Fe, Argentina, Institute of Physics (IOP) Publishing, The European Physical Journal (EPJ), EDP Science, Societa Italiana di Fisica and Springer. Adriana Serquis, Carlos Balseiro and Pablo Bolcatto

Solid State Quantum Computer in Silicon

DTIC Science & Technology

2008-09-30

for photonic entanglement ”, Physical Review A 76, 052312 (2007). S.J. Devitt, A.D. Greentree and L.C.L. Hollenberg, “Information free quantum bus for...77, 100501 (2008). S.J. Devitt, A.D. Greentree, R. Ionicioiu, J.L. O’Brien, W.J. Munro and L.C.L. Hollenberg, “ Photonic module: An on-demand resource...656 (2008). M.I. Makin, J.H. Cole, C. Tahan, L.C.L. Hollenberg and A.D. Greentree, “Quantum phase transitions in photonic cavities with two-level

Proceedings of the nineteenth LAMPF Users Group meeting

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

Bradbury, J.N.

1986-02-01

Separate abstracts were prepared for eight invited talks on various aspects of nuclear and particle physics as well as status reports on LAMPF and discussions of upgrade options. Also included in these proceedings are the minutes of the working groups for: energetic pion channel and spectrometer; high resolution spectrometer; high energy pion channel; neutron facilities; low-energy pion work; nucleon physics laboratory; stopped muon physics; solid state physics and material science; nuclear chemistry; and computing facilities. Recent LAMPF proposals are also briefly summarized. (LEW)

Large scale particle image velocimetry with helium filled soap bubbles

NASA Astrophysics Data System (ADS)

Bosbach, Johannes; Kühn, Matthias; Wagner, Claus

2009-03-01

The application of Particle Image Velocimetry (PIV) to measurement of flows on large scales is a challenging necessity especially for the investigation of convective air flows. Combining helium filled soap bubbles as tracer particles with high power quality switched solid state lasers as light sources allows conducting PIV on scales of the order of several square meters. The technique was applied to mixed convection in a full scale double aisle aircraft cabin mock-up for validation of Computational Fluid Dynamics simulations.

Careers and people

NASA Astrophysics Data System (ADS)

2009-09-01

IBM scientist wins magnetism prizes Stuart Parkin, an applied physicist at IBM's Almaden Research Center, has won the European Geophysical Society's Néel Medal and the Magnetism Award from the International Union of Pure and Applied Physics (IUPAP) for his fundamental contributions to nanodevices used in information storage. Parkin's research on giant magnetoresistance in the late 1980s led IBM to develop computer hard drives that packed 1000 times more data onto a disk; his recent work focuses on increasing the storage capacity of solid-state electronic devices.

Applying Molecular Bonding Concepts to the Solid State

NASA Astrophysics Data System (ADS)

Dunnington, Benjamin D.

In this thesis, we describe the extension and application of Natural Bond Orbital (NBO) analysis to periodic systems. This enables the translation of rigorous, quantum mechanical calculation results of solid systems into the localized lone pairs and two-center bonds of Lewis structures. Such localized bonding descriptions form the basic language of chemistry, and application of these ideas to solids allows for the understanding of complex phenomena in bulk systems using readily accessible concepts from molecular science. In addition to the algorithmic adjustments needed for to account for periodic boundary conditions in the NBO process, we also discuss methodology to interface the ubiquitous plane wave basis sets of the solid state with the atom-centered basis functions needed as input for NBO analysis. We will describe one method using projection of the plane wave eigenstates, and a second projection-free method that involves the direct calculation of matrix elements of the plane wave Hamiltonian in an atom-centered basis. The reliance of many localized, post-computational analysis techniques on an atom-centered description of the orbitals, means these interfaces will have applicability beyond our NBO development. An ideal area for application of such molecular descriptions of periodic systems is heterogeneous catalysis, where reactants from a gas/liquid phase react on a solid catalyst surface. Previous studies of these systems have originated from the delocalized perspective of the bulk catalyst. NBO provides an explicit description of the perturbative effect of the catalyst on the covalent bonds of the reactant, which is correlated with the catalytic activity of the material. Such a shift to an adsorbate focused description of surface reactivity will enable understanding of catalysis across a variety of materials.

FLUSH - PREDICTION OF FLOW PARAMETERS OF SLUSH HYDROGEN

NASA Technical Reports Server (NTRS)

Hardy, T.

1994-01-01

Slush hydrogen, a mixture of the solid and liquid phases of hydrogen, is a possible source of fuel for the National Aerospace Plane (NASP) Project. Advantages of slush hydrogen over liquid hydrogen include greater heat capacity and greater density. However, practical use of slush hydrogen as a fuel requires systems of lines, valves, etc. which are designed to deliver the fuel in slush form with minimal solid loss as a result of pipe heating or flow friction. Engineers involved with the NASP Project developed FLUSH to calculate the pressure drop and slush hydrogen solid fraction loss for steady-state, one-dimensional flow. FLUSH solves the steady-state, one-dimensional energy equation and the Bernoulli equation for pipe flow. The program performs these calculations for each two-node element--straight pipe length, elbow, valve, fitting, or other part of the piping system--specified by the user. The user provides flow rate, upstream pressure, initial solid hydrogen fraction, element heat leak, and element parameters such as length and diameter. For each element, FLUSH first calculates the pressure drop, then figures the slush solid fraction exiting the element. The code employs GASPLUS routines to calculate thermodynamic properties for the slush hydrogen. FLUSH is written in FORTRAN IV for DEC VAX series computers running VMS. An executable is provided on the tape. The GASPLUS physical properties routines which are required for building the executable are included as one object library on the program media (full source code for GASPLUS is available separately as COSMIC Program Number LEW-15091). FLUSH is available in DEC VAX BACKUP format on a 9-track 1600 BPI magnetic tape (standard media) or on a TK50 tape cartridge. FLUSH was developed in 1989.

Computer modelling of solid alkali metal carboxylates

NASA Astrophysics Data System (ADS)

Barreto, L. S.; Mort, K. A.; Jackson, R. A.; Alves, O. L.

2000-11-01

A computational study of solid lithium acetate dihydrate and anhydrous sodium acetate is presented. Interatomic potentials are obtained by empirical fitting to experimental structural data for both materials and the resulting potentials were found to be transferable to different phases of the same materials, giving good agreement with the experimental structure.

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.

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.

Atomistic analysis of valley-orbit hybrid states and inter-dot tunnel rates in a Si double quantum dot

NASA Astrophysics Data System (ADS)

Ferdous, Rifat; Rahman, Rajib; Klimeck, Gerhard

2014-03-01

Silicon quantum dots are promising candidates for solid-state quantum computing due to the long spin coherence times in silicon, arising from small spin-orbit interaction and a nearly spin free host lattice. However, the conduction band valley degeneracy adds an additional degree of freedom to the electronic structure, complicating the encoding and operation of qubits. Although the valley and the orbital indices can be uniquely identified in an ideal silicon quantum dot, atomic-scale disorder mixes valley and orbital states in realistic dots. Such valley-orbit hybridization, strongly influences the inter-dot tunnel rates.Using a full-band atomistic tight-binding method, we analyze the effect of atomic-scale interface disorder in a silicon double quantum dot. Fourier transform of the tight-binding wavefunctions helps to analyze the effect of disorder on valley-orbit hybridization. We also calculate and compare inter-dot inter-valley and intra-valley tunneling, in the presence of realistic disorder, such as interface tilt, surface roughness, alloy disorder, and interface charges. The method provides a useful way to compute electronic states in realistically disordered systems without any posteriori fitting parameters.

Analysis, approximation, and computation of a coupled solid/fluid temperature control problem

NASA Technical Reports Server (NTRS)

Gunzburger, Max D.; Lee, Hyung C.

1993-01-01

An optimization problem is formulated motivated by the desire to remove temperature peaks, i.e., 'hot spots', along the bounding surfaces of containers of fluid flows. The heat equation of the solid container is coupled to the energy equations for the fluid. Heat sources can be located in the solid body, the fluid, or both. Control is effected by adjustments to the temperature of the fluid at the inflow boundary. Both mathematical analyses and computational experiments are given.

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

Multiphysics Analysis of a Solid-Core Nuclear Thermal Engine Thrust Chamber

NASA Technical Reports Server (NTRS)

Wang, Ten-See; Canabal, Francisco; Cheng, Gary; Chen, Yen-Sen

2006-01-01

The objective of this effort is to develop an efficient and accurate thermo-fluid computational methodology to predict environments for a hypothetical solid-core, nuclear thermal engine thrust chamber. The computational methodology is based on an unstructured-grid, pressure-based computational fluid dynamics methodology. Formulations for heat transfer in solids and porous media were implemented and anchored. A two-pronged approach was employed in this effort: A detailed thermo-fluid analysis on a multi-channel flow element for mid-section corrosion investigation; and a global modeling of the thrust chamber to understand the effect of hydrogen dissociation and recombination on heat transfer and thrust performance. The formulations and preliminary results on both aspects are presented.

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

Efficient Conservative Reformulation Schemes for Lithium Intercalation

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

Urisanga, PC; Rife, D; De, S

Porous electrode theory coupled with transport and reaction mechanisms is a widely used technique to model Li-ion batteries employing an appropriate discretization or approximation for solid phase diffusion with electrode particles. One of the major difficulties in simulating Li-ion battery models is the need to account for solid phase diffusion in a second radial dimension r, which increases the computation time/cost to a great extent. Various methods that reduce the computational cost have been introduced to treat this phenomenon, but most of them do not guarantee mass conservation. The aim of this paper is to introduce an inherently mass conservingmore » yet computationally efficient method for solid phase diffusion based on Lobatto III A quadrature. This paper also presents coupling of the new solid phase reformulation scheme with a macro-homogeneous porous electrode theory based pseudo 20 model for Li-ion battery. (C) The Author(s) 2015. Published by ECS. All rights reserved.« less

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.

7 CFR 1030.61 - Computation of producer price differential.

Code of Federal Regulations, 2010 CFR

2010-01-01

... handler's total pounds of protein, other solids, and butterfat contained in the milk for which an obligation was computed pursuant to § 1030.60 by the protein price, other solids price, and the butterfat price, respectively, and the total value of the somatic cell adjustment pursuant to § 1030.30(a)(1) and...

Computer modelling of the optical behaviour of rare earth dopants in BaY2F8

NASA Astrophysics Data System (ADS)

Jackson, R. A.; Valerio, M. E. G.; Couto Dos Santos, M. A.; Amaral, J. B.

2005-01-01

BaY2F8, when doped with rare earth elements is a material of interest in the development of solid-state laser systems, especially for use in the infrared region. This paper presents the application of a new computational technique, which combines atomistic modelling and crystal field calculations in a study of rare earth doping of the material. Atomistic modelling is used to calculate the symmetry and detailed geometry of the dopant ion-host lattice system, and this information is then used to calculate the crystal field parameters, which are an important indicator in assessing the optical behaviour of the dopant-crystal system. Comparisons with the results of recent experimental work on this material are made.

Process evaluation of enzymatic hydrolysis with filtrate recycle for the production of high concentration sugars.

PubMed

Xue, Ying; Rusli, Jannov; Chang, Hou-Min; Phillips, Richard; Jameel, Hasan

2012-02-01

Process simulation and lab trials were carried out to demonstrate and confirm the efficiency of the concept that recycling hydrolysate at low total solid enzymatic hydrolysis is one of the options to increase the sugar concentration without mixing problems. Higher sugar concentration can reduce the capital cost for fermentation and distillation because of smaller retention volume. Meanwhile, operation cost will also decrease for less operating volume and less energy required for distillation. With the computer simulation, time and efforts can be saved to achieve the steady state of recycling process, which is the scenario for industrial production. This paper, to the best of our knowledge, is the first paper discussing steady-state saccharification with recycling of the filtrate form enzymatic hydrolysis to increase sugar concentration. Recycled enzymes in the filtrate (15-30% of the original enzyme loading) resulted in 5-10% higher carbohydrate conversion compared to the case in which recycled enzymes were denatured. The recycled hydrolysate yielded 10% higher carbohydrate conversion compared to pure sugar simulated hydrolysate at the same enzyme loading, which indicated hydrolysis by-products could boost enzymatic hydrolysis. The high sugar concentration (pure sugar simulated) showed inhibition effect, since about 15% decrease in carbohydrate conversion was observed compared with the case with no sugar added. The overall effect of hydrolysate recycling at WinGEMS simulated steady-state conditions with 5% total solids was increasing the sugar concentration from 35 to 141 g/l, while the carbohydrate conversion was 2% higher for recycling at steady state (87%) compared with no recycling strategy (85%). Ten percent and 15% total solid processes were also evaluated in this study.

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.

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...

Biomanufacturing: a US-China National Science Foundation-sponsored workshop.

PubMed

Sun, Wei; Yan, Yongnian; Lin, Feng; Spector, Myron

2006-05-01

A recent US-China National Science Foundation-sponsored workshop on biomanufacturing reviewed the state-of-the-art of an array of new technologies for producing scaffolds for tissue engineering, providing precision multi-scale control of material, architecture, and cells. One broad category of such techniques has been termed solid freeform fabrication. The techniques in this category include: stereolithography, selected laser sintering, single- and multiple-nozzle deposition and fused deposition modeling, and three-dimensional printing. The precise and repetitive placement of material and cells in a three-dimensional construct at the micrometer length scale demands computer control. These novel computer-controlled scaffold production techniques, when coupled with computer-based imaging and structural modeling methods for the production of the templates for the scaffolds, define an emerging field of computer-aided tissue engineering. In formulating the questions that remain to be answered and discussing the knowledge required to further advance the field, the Workshop provided a basis for recommendations for future work.

Quantum Computation Using Optically Coupled Quantum Dot Arrays

NASA Technical Reports Server (NTRS)

Pradhan, Prabhakar; Anantram, M. P.; Wang, K. L.; Roychowhury, V. P.; Saini, Subhash (Technical Monitor)

1998-01-01

A solid state model for quantum computation has potential advantages in terms of the ease of fabrication, characterization, and integration. The fundamental requirements for a quantum computer involve the realization of basic processing units (qubits), and a scheme for controlled switching and coupling among the qubits, which enables one to perform controlled operations on qubits. We propose a model for quantum computation based on optically coupled quantum dot arrays, which is computationally similar to the atomic model proposed by Cirac and Zoller. In this model, individual qubits are comprised of two coupled quantum dots, and an array of these basic units is placed in an optical cavity. Switching among the states of the individual units is done by controlled laser pulses via near field interaction using the NSOM technology. Controlled rotations involving two or more qubits are performed via common cavity mode photon. We have calculated critical times, including the spontaneous emission and switching times, and show that they are comparable to the best times projected for other proposed models of quantum computation. We have also shown the feasibility of accessing individual quantum dots using the NSOM technology by calculating the photon density at the tip, and estimating the power necessary to perform the basic controlled operations. We are currently in the process of estimating the decoherence times for this system; however, we have formulated initial arguments which seem to indicate that the decoherence times will be comparable, if not longer, than many other proposed models.

Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration.

PubMed

Widdifield, Cory M; Moudrakovski, Igor; Bryce, David L

2014-07-14

Calcium is the 5th most abundant element on earth, and is found in numerous biological tissues, proteins, materials, and increasingly in catalysts. However, due to a number of unfavourable nuclear properties, such as a low magnetogyric ratio, very low natural abundance, and its nuclear electric quadrupole moment, development of solid-state (43)Ca NMR has been constrained relative to similar nuclides. In this study, 12 commonly-available calcium compounds are analyzed via(43)Ca solid-state NMR and the information which may be obtained by the measurement of both the (43)Ca electric field gradient (EFG) and chemical shift tensors (the latter of which are extremely rare with only a handful of literature examples) is discussed. Combined with density functional theory (DFT) computations, this 'tensor interplay' is, for the first time for (43)Ca, illustrated to be diagnostic in distinguishing polymorphs (e.g., calcium formate), and the degree of hydration (e.g., CaCl2·2H2O and calcium tartrate tetrahydrate). For Ca(OH)2, we outline the first example of (1)H to (43)Ca cross-polarization on a sample at natural abundance in (43)Ca. Using prior knowledge of the relationship between the isotropic calcium chemical shift and the calcium quadrupolar coupling constant (CQ) with coordination number, we postulate the coordination number in a sample of calcium levulinate dihydrate, which does not have a known crystal structure. Natural samples of CaCO3 (aragonite polymorph) are used to show that the synthetic structure is present in nature. Gauge-including projector augmented-wave (GIPAW) DFT computations using accepted crystal structures for many of these systems generally result in calculated NMR tensor parameters which are in very good agreement with the experimental observations. This combination of (43)Ca NMR measurements with GIPAW DFT ultimately allows us to establish clear correlations between various solid-state (43)Ca NMR observables and selected structural parameters, such as unit cell dimensions and average Ca-O bond distances.

Detonation Product EOS Studies: Using ISLS to Refine Cheetah

NASA Astrophysics Data System (ADS)

Zaug, J. M.; Howard, W. M.; Fried, L. E.; Hansen, D. W.

2002-07-01

Knowledge of an effective interatomic potential function underlies any effort to predict or rationalize the properties of solids and liquids. The experiments we undertake are directed towards determination of equilibrium and dynamic properties of simple fluids at densities sufficiently high that traditional computational methods and semi-empirical forms successful at ambient conditions may require reconsideration. In this paper we present high-pressure and temperature experimental sound speed data on a simple fluid, methanol. Impulsive Stimulated Light Scattering (ISLS) conducted on diamond-anvil cell (DAC) encapsulated samples offers an experimental approach to determine cross-pair potential interactions through equation of state determinations. In addition the kinetics of structural relaxation in fluids can be studied. We compare our experimental results with our thermochemical computational model Cheetah. Experimentally grounded computational models provide a good basis to confidently understand the chemical nature of reactions at extreme conditions.

Thermal Transfer Compared To The Fourteen Other Imaging Technologies

NASA Astrophysics Data System (ADS)

O'Leary, John W.

1989-07-01

A quiet revolution in the world of imaging has been underway for the past few years. The older technologies of dot matrix, daisy wheel, thermal paper and pen plotters have been increasingly displaced by laser, ink jet and thermal transfer. The net result of this revolution is improved technologies that afford superior imaging, quiet operation, plain paper usage, instant operation, and solid state components. Thermal transfer is one of the processes that incorporates these benefits. Among the imaging application for thermal transfer are: 1. Bar code labeling and scanning. 2. New systems for airline ticketing, boarding passes, reservations, etc. 3. Color computer graphics and imaging. 4. Copying machines that copy in color. 5. Fast growing communications media such as facsimile. 6. Low cost word processors and computer printers. 7. New devices that print pictures from video cameras or television sets. 8. Cameras utilizing computer chips in place of film.

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.

A high performance computing framework for physics-based modeling and simulation of military ground vehicles

NASA Astrophysics Data System (ADS)

Negrut, Dan; Lamb, David; Gorsich, David

2011-06-01

This paper describes a software infrastructure made up of tools and libraries designed to assist developers in implementing computational dynamics applications running on heterogeneous and distributed computing environments. Together, these tools and libraries compose a so called Heterogeneous Computing Template (HCT). The heterogeneous and distributed computing hardware infrastructure is assumed herein to be made up of a combination of CPUs and Graphics Processing Units (GPUs). The computational dynamics applications targeted to execute on such a hardware topology include many-body dynamics, smoothed-particle hydrodynamics (SPH) fluid simulation, and fluid-solid interaction analysis. The underlying theme of the solution approach embraced by HCT is that of partitioning the domain of interest into a number of subdomains that are each managed by a separate core/accelerator (CPU/GPU) pair. Five components at the core of HCT enable the envisioned distributed computing approach to large-scale dynamical system simulation: (a) the ability to partition the problem according to the one-to-one mapping; i.e., spatial subdivision, discussed above (pre-processing); (b) a protocol for passing data between any two co-processors; (c) algorithms for element proximity computation; and (d) the ability to carry out post-processing in a distributed fashion. In this contribution the components (a) and (b) of the HCT are demonstrated via the example of the Discrete Element Method (DEM) for rigid body dynamics with friction and contact. The collision detection task required in frictional-contact dynamics (task (c) above), is shown to benefit on the GPU of a two order of magnitude gain in efficiency when compared to traditional sequential implementations. Note: Reference herein to any specific commercial products, process, or service by trade name, trademark, manufacturer, or otherwise, does not imply its endorsement, recommendation, or favoring by the United States Army. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Army, and shall not be used for advertising or product endorsement purposes.

SIMPSON: a general simulation program for solid-state NMR spectroscopy.

PubMed

Bak, M; Rasmussen, J T; Nielsen, N C

2000-12-01

A computer program for fast and accurate numerical simulation of solid-state NMR experiments is described. The program is designed to emulate a NMR spectrometer by letting the user specify high-level NMR concepts such as spin systems, nuclear spin interactions, RF irradiation, free precession, phase cycling, coherence-order filtering, and implicit/explicit acquisition. These elements are implemented using the Tcl scripting language to ensure a minimum of programming overhead and direct interpretation without the need for compilation, while maintaining the flexibility of a full-featured programming language. Basically, there are no intrinsic limitations to the number of spins, types of interactions, sample conditions (static or spinning, powders, uniaxially oriented molecules, single crystals, or solutions), and the complexity or number of spectral dimensions for the pulse sequence. The applicability ranges from simple 1D experiments to advanced multiple-pulse and multiple-dimensional experiments, series of simulations, parameter scans, complex data manipulation/visualization, and iterative fitting of simulated to experimental spectra. A major effort has been devoted to optimizing the computation speed using state-of-the-art algorithms for the time-consuming parts of the calculations implemented in the core of the program using the C programming language. Modification and maintenance of the program are facilitated by releasing the program as open source software (General Public License) currently at http://nmr.imsb.au.dk. The general features of the program are demonstrated by numerical simulations of various aspects for REDOR, rotational resonance, DRAMA, DRAWS, HORROR, C7, TEDOR, POST-C7, CW decoupling, TPPM, F-SLG, SLF, SEMA-CP, PISEMA, RFDR, QCPMG-MAS, and MQ-MAS experiments. Copyright 2000 Academic Press.

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...

NMR crystallography of zeolites: How far can we go without diffraction data?

PubMed

Brouwer, Darren H; Van Huizen, Jared

2018-05-10

Nuclear magnetic resonance (NMR) crystallography-an approach to structure determination that seeks to integrate solid-state NMR spectroscopy, diffraction, and computation methods-has emerged as an effective strategy to determine structures of difficult-to-characterize materials, including zeolites and related network materials. This paper explores how far it is possible to go in determining the structure of a zeolite framework from a minimal amount of input information derived only from solid-state NMR spectroscopy. It is shown that the framework structure of the fluoride-containing and tetramethylammonium-templated octadecasil clathrasil material can be solved from the 1D 29 Si NMR spectrum and a single 2D 29 Si NMR correlation spectrum alone, without the space group and unit cell parameters normally obtained from diffraction data. The resulting NMR-solved structure is in excellent agreement with the structures determined previously by diffraction methods. It is anticipated that NMR crystallography strategies like this will be useful for structure determination of other materials, which cannot be solved from diffraction methods alone. Copyright © 2018 John Wiley & Sons, Ltd.

Closed-loop wavelength stabilization of an optical parametric oscillator as a front end of a high-power iodine laser chain.

PubMed

Kral, L

2007-05-01

We present a complex stabilization and control system for a commercially available optical parametric oscillator. The system is able to stabilize the oscillator's output wavelength at a narrow spectral line of atomic iodine with subpicometer precision, allowing utilization of this solid-state parametric oscillator as a front end of a high-power photodissociation laser chain formed by iodine gas amplifiers. In such setup, a precise wavelength matching between the front end and the amplifier chain is necessary due to extremely narrow spectral lines of the gaseous iodine (approximately 20 pm). The system is based on a personal computer, a heated iodine cell, and a few other low-cost components. It automatically identifies the proper peak within the iodine absorption spectrum, and then keeps the oscillator tuned to this peak with high precision and reliability. The use of the solid-state oscillator as the front end allows us to use the whole iodine laser system as a pump laser for the optical parametric chirped pulse amplification, as it enables precise time synchronization with a signal Ti:sapphire laser.

Synthesis, molecular structure and vibrational spectra of 1,3-bis(1-adamantyl)-2-phenylpropan-1,3-diones

NASA Astrophysics Data System (ADS)

Babjaková, Eva; Dastychová, Lenka; Hanulíková, Barbora; Kuřitka, Ivo; Nečas, Marek; Vašková, Hana; Vícha, Robert

2015-04-01

The interest in the oxo-enol tautomerism of 1,3-dioxo compounds is justified by their usefulness in many synthetic fields. A series of new 1,3-bis(1-adamantyl)propan-1,3-diones with a variably substituted phenyl ring at the C2 position was prepared either by the reaction of an appropriate Grignard reagent with adamatane-1-carbonyl chloride or by SEAr on the unsubstituted 1,3-bis(1-adamantyl)-2-phenylpropan-1,3-dione. In addition to the single crystal X-ray diffraction analysis of three of the prepared compounds, the experimental 1H and 13C NMR, IR and Raman spectroscopic data were assigned and compared to those obtained by DFT computations. In the solid state, the syn-dioxo forms were exclusively observed, which are shown to also predominate in CHCl3 solutions. The analysis of the Hirshfeld surface revealed that H⋯H and O⋯H contacts dominate the intermolecular interactions in the solid state, whereas π⋯π stacking plays a marginal role.

Computation of three-dimensional three-phase flow of carbon dioxide using a high-order WENO scheme

NASA Astrophysics Data System (ADS)

Gjennestad, Magnus Aa.; Gruber, Andrea; Lervåg, Karl Yngve; Johansen, Øyvind; Ervik, Åsmund; Hammer, Morten; Munkejord, Svend Tollak

2017-11-01

We have developed a high-order numerical method for the 3D simulation of viscous and inviscid multiphase flow described by a homogeneous equilibrium model and a general equation of state. Here we focus on single-phase, two-phase (gas-liquid or gas-solid) and three-phase (gas-liquid-solid) flow of CO2 whose thermodynamic properties are calculated using the Span-Wagner reference equation of state. The governing equations are spatially discretized on a uniform Cartesian grid using the finite-volume method with a fifth-order weighted essentially non-oscillatory (WENO) scheme and the robust first-order centered (FORCE) flux. The solution is integrated in time using a third-order strong-stability-preserving Runge-Kutta method. We demonstrate close to fifth-order convergence for advection-diffusion and for smooth single- and two-phase flows. Quantitative agreement with experimental data is obtained for a direct numerical simulation of an air jet flowing from a rectangular nozzle. Quantitative agreement is also obtained for the shape and dimensions of the barrel shock in two highly underexpanded CO2 jets.

Modified computation of the nozzle damping coefficient in solid rocket motors

NASA Astrophysics Data System (ADS)

Liu, Peijin; Wang, Muxin; Yang, Wenjing; Gupta, Vikrant; Guan, Yu; Li, Larry K. B.

2018-02-01

In solid rocket motors, the bulk advection of acoustic energy out of the nozzle constitutes a significant source of damping and can thus influence the thermoacoustic stability of the system. In this paper, we propose and test a modified version of a historically accepted method of calculating the nozzle damping coefficient. Building on previous work, we separate the nozzle from the combustor, but compute the acoustic admittance at the nozzle entry using the linearized Euler equations (LEEs) rather than with short nozzle theory. We compute the combustor's acoustic modes also with the LEEs, taking the nozzle admittance as the boundary condition at the combustor exit while accounting for the mean flow field in the combustor using an analytical solution to Taylor-Culick flow. We then compute the nozzle damping coefficient via a balance of the unsteady energy flux through the nozzle. Compared with established methods, the proposed method offers competitive accuracy at reduced computational costs, helping to improve predictions of thermoacoustic instability in solid rocket motors.

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).

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.

Nongeometric conditional phase shift via adiabatic evolution of dark eigenstates: a new approach to quantum computation.

PubMed

Zheng, Shi-Biao

2005-08-19

We propose a new approach to quantum phase gates via the adiabatic evolution. The conditional phase shift is neither of dynamical nor geometric origin. It arises from the adiabatic evolution of the dark state itself. Taking advantage of the adiabatic passage, this kind of quantum logic gates is robust against moderate fluctuations of experimental parameters. In comparison with the geometric phase gates, it is unnecessary to drive the system to undergo a desired cyclic evolution to obtain a desired solid angle. Thus, the procedure is simplified, and the fidelity may be further improved since the errors in obtaining the required solid angle are avoided. We illustrate such a kind of quantum logic gates in the ion trap system. The idea can also be realized in other systems, opening a new perspective for quantum information processing.

Mass-radius relationships and constraints on the composition of Pluto

NASA Technical Reports Server (NTRS)

Lupo, M. J.; Lewis, J. S.

1980-01-01

With the new upper limit of Pluto's mass, an upper limit for Pluto's density of 1.74 g/cu cm has been found. Assuming Pluto to be 100% methane, available methane density data can be used to set a lower limit of 0.53 g/cu cm on Pluto's density, thus placing an absolute upper limit of 1909 km on the radius and a lower limit of 0.32 on the albedo. The results of 280 computer models covering a wide range of composition ratios of rock, water ice, and methane ice are reported. Limits are placed on Pluto's silicate content, and a simple spacecraft method for determining Pluto's water content from its density and moment of inertia is given. The low thermal conductivity and strength of solid methane suggest rapid solid-state convection in Pluto's methane layer.

Development of traceable measurement of the diffuse optical properties of solid reference standards for biomedical optics at National Institute of Standards and Technology.

PubMed

Lemaillet, Paul; Bouchard, Jean-Pierre; Allen, David W

2015-07-01

The development of a national reference instrument dedicated to the measurement of the scattering and absorption properties of solid tissue-mimicking phantoms used as reference standards is presented. The optical properties of the phantoms are measured with a double-integrating sphere setup in the steady-state domain, coupled with an inversion routine of the adding-doubling procedure that allows for the computation of the uncertainty budget for the measurements. The results are compared to the phantom manufacturer's values obtained by a time-resolved approach. The results suggest that the agreement between these two independent methods is within the estimated uncertainties. This new reference instrument will provide optical biomedical research laboratories with reference values for absolute diffuse optical properties of phantom materials.

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.

Solid-state molecular organometallic chemistry. Single-crystal to single-crystal reactivity and catalysis with light hydrocarbon substrates.

PubMed

Chadwick, F Mark; McKay, Alasdair I; Martinez-Martinez, Antonio J; Rees, Nicholas H; Krämer, Tobias; Macgregor, Stuart A; Weller, Andrew S

2017-08-01

Single-crystal to single-crystal solid/gas reactivity and catalysis starting from the precursor sigma-alkane complex [Rh(Cy 2 PCH 2 CH 2 PCy 2 )(η 2 η 2 -NBA)][BAr F 4 ] (NBA = norbornane; Ar F = 3,5-(CF 3 ) 2 C 6 H 3 ) is reported. By adding ethene, propene and 1-butene to this precursor in solid/gas reactions the resulting alkene complexes [Rh(Cy 2 PCH 2 CH 2 PCy 2 )(alkene) x ][BAr F 4 ] are formed. The ethene ( x = 2) complex, [Rh(Cy 2 PCH 2 CH 2 PCy 2 )(ethene) 2 ][BAr F 4 ]-Oct , has been characterized in the solid-state (single-crystal X-ray diffraction) and by solution and solid-state NMR spectroscopy. Rapid, low temperature recrystallization using solution methods results in a different crystalline modification, [Rh(Cy 2 PCH 2 CH 2 PCy 2 )(ethene) 2 ][BAr F 4 ]-Hex , that has a hexagonal microporous structure ( P 6 3 22). The propene complex ( x = 1) [Rh(Cy 2 PCH 2 CH 2 PCy 2 )(propene)][BAr F 4 ] is characterized as having a π-bound alkene with a supporting γ-agostic Rh···H 3 C interaction at low temperature by single-crystal X-ray diffraction, variable temperature solution and solid-state NMR spectroscopy, as well as periodic density functional theory (DFT) calculations. A fluxional process occurs in both the solid-state and solution that is proposed to proceed via a tautomeric allyl-hydride. Gas/solid catalytic isomerization of d 3 -propene, H 2 C 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 CHCD 3 , using [Rh(Cy 2 PCH 2 CH 2 PCy 2 )(η 2 η 2 -NBA)][BAr F 4 ] scrambles the D-label into all possible positions of the propene, as shown by isotopic perturbation of equilibrium measurements for the agostic interaction. Periodic DFT calculations show a low barrier to H/D exchange (10.9 kcal mol -1 , PBE-D3 level), and GIPAW chemical shift calculations guide the assignment of the experimental data. When synthesized using solution routes a bis-propene complex, [Rh(Cy 2 PCH 2 CH 2 PCy 2 )(propene) 2 ][BAr F 4 ] , is formed. [Rh(Cy 2 PCH 2 CH 2 PCy 2 )(butene)][BAr F 4 ] ( x = 1) is characterized as having 2-butene bound as the cis -isomer and a single Rh···H 3 C agostic interaction. In the solid-state two low-energy fluxional processes are proposed. The first is a simple libration of the 2-butene that exchanges the agostic interaction, and the second is a butene isomerization process that proceeds via an allyl-hydride intermediate with a low computed barrier of 14.5 kcal mol -1 . [Rh(Cy 2 PCH 2 CH 2 PCy 2 )(η 2 η 2 -NBA)][BAr F 4 ] and the polymorphs of [Rh(Cy 2 PCH 2 CH 2 PCy 2 )(ethene) 2 ][BAr F 4 ] are shown to be effective in solid-state molecular organometallic catalysis (SMOM-Cat) for the isomerization of 1-butene to a mixture of cis - and trans -2-butene at 298 K and 1 atm, and studies suggest that catalysis is likely dominated by surface-active species. [Rh(Cy 2 PCH 2 CH 2 PCy 2 )(η 2 η 2 -NBA)][BAr F 4 ] is also shown to catalyze the transfer dehydrogenation of butane to 2-butene at 298 K using ethene as the sacrificial acceptor.

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.

Computationally guided discovery of thermoelectric materials

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

Gorai, Prashun; Stevanović, Vladan; Toberer, Eric S.

The potential for advances in thermoelectric materials, and thus solid-state refrigeration and power generation, is immense. Progress so far has been limited by both the breadth and diversity of the chemical space and the serial nature of experimental work. In this Review, we discuss how recent computational advances are revolutionizing our ability to predict electron and phonon transport and scattering, as well as materials dopability, and we examine efficient approaches to calculating critical transport properties across large chemical spaces. When coupled with experimental feedback, these high-throughput approaches can stimulate the discovery of new classes of thermoelectric materials. Within smaller materialsmore » subsets, computations can guide the optimal chemical and structural tailoring to enhance materials performance and provide insight into the underlying transport physics. Beyond perfect materials, computations can be used for the rational design of structural and chemical modifications (such as defects, interfaces, dopants and alloys) to provide additional control on transport properties to optimize performance. Through computational predictions for both materials searches and design, a new paradigm in thermoelectric materials discovery is emerging.« less

Computationally guided discovery of thermoelectric materials

DOE PAGES

Gorai, Prashun; Stevanović, Vladan; Toberer, Eric S.

2017-08-22

The potential for advances in thermoelectric materials, and thus solid-state refrigeration and power generation, is immense. Progress so far has been limited by both the breadth and diversity of the chemical space and the serial nature of experimental work. In this Review, we discuss how recent computational advances are revolutionizing our ability to predict electron and phonon transport and scattering, as well as materials dopability, and we examine efficient approaches to calculating critical transport properties across large chemical spaces. When coupled with experimental feedback, these high-throughput approaches can stimulate the discovery of new classes of thermoelectric materials. Within smaller materialsmore » subsets, computations can guide the optimal chemical and structural tailoring to enhance materials performance and provide insight into the underlying transport physics. Beyond perfect materials, computations can be used for the rational design of structural and chemical modifications (such as defects, interfaces, dopants and alloys) to provide additional control on transport properties to optimize performance. Through computational predictions for both materials searches and design, a new paradigm in thermoelectric materials discovery is emerging.« less

Practical experimental certification of computational quantum gates using a twirling procedure.

PubMed

Moussa, Osama; da Silva, Marcus P; Ryan, Colm A; Laflamme, Raymond

2012-08-17

Because of the technical difficulty of building large quantum computers, it is important to be able to estimate how faithful a given implementation is to an ideal quantum computer. The common approach of completely characterizing the computation process via quantum process tomography requires an exponential amount of resources, and thus is not practical even for relatively small devices. We solve this problem by demonstrating that twirling experiments previously used to characterize the average fidelity of quantum memories efficiently can be easily adapted to estimate the average fidelity of the experimental implementation of important quantum computation processes, such as unitaries in the Clifford group, in a practical and efficient manner with applicability in current quantum devices. Using this procedure, we demonstrate state-of-the-art coherent control of an ensemble of magnetic moments of nuclear spins in a single crystal solid by implementing the encoding operation for a 3-qubit code with only a 1% degradation in average fidelity discounting preparation and measurement errors. We also highlight one of the advances that was instrumental in achieving such high fidelity control.

7 CFR 1033.61 - Computation of producer price differential.

Code of Federal Regulations, 2010 CFR

2010-01-01

... protein, other solids, and butterfat contained in the milk for which an obligation was computed pursuant to § 1033.60 by the protein price, the other solids price, and the butterfat price, respectively, and the total value of the somatic cell adjustment pursuant to § 1033.30(a)(1) and (c)(1); (c) Add an...

7 CFR 1126.61 - Computation of producer price differential.

Code of Federal Regulations, 2010 CFR

2010-01-01

... pounds of protein, other solids, and butterfat contained in the milk for which an obligation was computed pursuant to § 1126.60 by the protein price, other solids price, and the butterfat price, respectively, and the total value of the somatic cell adjustment pursuant to § 1126.30(a)(1) and (c)(1); (c) Add an...

7 CFR 1032.61 - Computation of producer price differential.

Code of Federal Regulations, 2010 CFR

2010-01-01

... protein, other solids, and butterfat contained in the milk for which an obligation was computed pursuant to § 1032.60 by the protein price, the other solids price, and the butterfat price, respectively, and the total value of the somatic cell adjustment pursuant to § 1032.30(a)(1) and (c)(1); (c) Add an...

Universal non-adiabatic geometric manipulation of pseudo-spin charge qubits

NASA Astrophysics Data System (ADS)

Azimi Mousolou, Vahid

2017-01-01

Reliable quantum information processing requires high-fidelity universal manipulation of quantum systems within the characteristic coherence times. Non-adiabatic holonomic quantum computation offers a promising approach to implement fast, universal, and robust quantum logic gates particularly useful in nano-fabricated solid-state architectures, which typically have short coherence times. Here, we propose an experimentally feasible scheme to realize high-speed universal geometric quantum gates in nano-engineered pseudo-spin charge qubits. We use a system of three coupled quantum dots containing a single electron, where two computational states of a double quantum dot charge qubit interact through an intermediate quantum dot. The additional degree of freedom introduced into the qubit makes it possible to create a geometric model system, which allows robust and efficient single-qubit rotations through careful control of the inter-dot tunneling parameters. We demonstrate that a capacitive coupling between two charge qubits permits a family of non-adiabatic holonomic controlled two-qubit entangling gates, and thus provides a promising procedure to maintain entanglement in charge qubits and a pathway toward fault-tolerant universal quantum computation. We estimate the feasibility of the proposed structure by analyzing the gate fidelities to some extent.

Compression of 3D Point Clouds Using a Region-Adaptive Hierarchical Transform.

PubMed

De Queiroz, Ricardo; Chou, Philip A

2016-06-01

In free-viewpoint video, there is a recent trend to represent scene objects as solids rather than using multiple depth maps. Point clouds have been used in computer graphics for a long time and with the recent possibility of real time capturing and rendering, point clouds have been favored over meshes in order to save computation. Each point in the cloud is associated with its 3D position and its color. We devise a method to compress the colors in point clouds which is based on a hierarchical transform and arithmetic coding. The transform is a hierarchical sub-band transform that resembles an adaptive variation of a Haar wavelet. The arithmetic encoding of the coefficients assumes Laplace distributions, one per sub-band. The Laplace parameter for each distribution is transmitted to the decoder using a custom method. The geometry of the point cloud is encoded using the well-established octtree scanning. Results show that the proposed solution performs comparably to the current state-of-the-art, in many occasions outperforming it, while being much more computationally efficient. We believe this work represents the state-of-the-art in intra-frame compression of point clouds for real-time 3D video.

Topology optimization of natural convection: Flow in a differentially heated cavity

NASA Astrophysics Data System (ADS)

Saglietti, Clio; Schlatter, Philipp; Berggren, Martin; Henningson, Dan

2017-11-01

The goal of the present work is to develop methods for optimization of the design of natural convection cooled heat sinks, using resolved simulation of both fluid flow and heat transfer. We rely on mathematical programming techniques combined with direct numerical simulations in order to iteratively update the topology of a solid structure towards optimality, i.e. until the design yielding the best performance is found, while satisfying a specific set of constraints. The investigated test case is a two-dimensional differentially heated cavity, in which the two vertical walls are held at different temperatures. The buoyancy force induces a swirling convective flow around a solid structure, whose topology is optimized to maximize the heat flux through the cavity. We rely on the spectral-element code Nek5000 to compute a high-order accurate solution of the natural convection flow arising from the conjugate heat transfer in the cavity. The laminar, steady-state solution of the problem is evaluated with a time-marching scheme that has an increased convergence rate; the actual iterative optimization is obtained using a steepest-decent algorithm, and the gradients are conveniently computed using the continuous adjoint equations for convective heat transfer.

Algorithm to illustrate context using dynamic lighting effects

NASA Astrophysics Data System (ADS)

John, Roshy M.; Balasubramanian, T.

2007-09-01

With the invention of Ultra-Bright LED, solid state lighting has come to something which is much more efficient and energy saving when compared to conventional incandescent or fluorescent lighting. With the use of proper driver electronics now a days it is possible to install solid state lighting systems with the cost same as that of any other lighting technology. This paper is a part of the research project we are doing in our lab, which deals with using ultra bright LEDs of different colors for lighting applications. The driver electronics are made in such a way that, the color and brightness of the lights will change according to context. For instance, if one of the users is reading a story or listening to music in a Personal Computer or in a hand held device such as a PDA, the lighting systems and the HVAC (Heating Ventilation Air-conditioning) systems will change dramatically according to the content of the story or the music. The vulnerability of solid-state lighting helps to accomplish such an effect. Such a type of system will help the reader to feel the story mentally and physically as well. We developed complete driver electronics for the system using multiple microcomputers and a full software suite which uses complex algorithms to decode the context from text or music and synchronize it to lighting and HVAC information. The paper also presents some case-study statistics which shows the advantage of using the system to teach kindergarten children, deaf and dumb children and for language learning classes.

Solid-liquid critical behavior of water in nanopores.

PubMed

Mochizuki, Kenji; Koga, Kenichiro

2015-07-07

Nanoconfined liquid water can transform into low-dimensional ices whose crystalline structures are dissimilar to any bulk ices and whose melting point may significantly rise with reducing the pore size, as revealed by computer simulation and confirmed by experiment. One of the intriguing, and as yet unresolved, questions concerns the observation that the liquid water may transform into a low-dimensional ice either via a first-order phase change or without any discontinuity in thermodynamic and dynamic properties, which suggests the existence of solid-liquid critical points in this class of nanoconfined systems. Here we explore the phase behavior of a model of water in carbon nanotubes in the temperature-pressure-diameter space by molecular dynamics simulation and provide unambiguous evidence to support solid-liquid critical phenomena of nanoconfined water. Solid-liquid first-order phase boundaries are determined by tracing spontaneous phase separation at various temperatures. All of the boundaries eventually cease to exist at the critical points and there appear loci of response function maxima, or the Widom lines, extending to the supercritical region. The finite-size scaling analysis of the density distribution supports the presence of both first-order and continuous phase changes between solid and liquid. At around the Widom line, there are microscopic domains of two phases, and continuous solid-liquid phase changes occur in such a way that the domains of one phase grow and those of the other evanesce as the thermodynamic state departs from the Widom line.

A 10-year experience of tuberculosis in solid-organ transplant recipients.

PubMed

Ulubay, Gaye; Kupeli, Elif; Duvenci Birben, Ozlem; Seyfettin, Emine Pinar; Dogrul, Mustafa Ilgaz; Ozsancak Ugurlu, Aylin; Oner Eyuboglu, Fusun; Haberal, Mehmet

2015-04-01

Tuberculosis remains an important problem in solid-organ transplant patients due to their immunocompromised state. The objective of the present study was to report the incidence, demographic characteristics, and various presentations of tuberculosis in solid-organ transplant recipients. We evaluated a total of 999 patients (male/female = 665/334, 661 renal and 338 liver transplants) who underwent solid-organ transplant between 2003 and 2013. The medical records of all patients were retrospectively reviewed. Patients' demographics, transplant type, primary site of tuberculosis specimen culture and pathology results, chest radiograph, and thoracic computed tomography findings, total blood count and chemistry were all recorded. Among the 999 subjects, 19 patients (1.9%) (male/female: 15/4, mean ± SD age, 42 ± 18.5 y) were diagnosed with tuberculosis. The majority of patients (85%) were diagnosed with tuberculosis within 6 months after transplant, and 15% were diagnosed within 3 months. Most diagnoses of tuberculosis were based on histopathologic examination of biopsy material. Of these patients, 9 were diagnosed with pulmonary tuberculosis, 8 had extrapulmonary tuberculosis, and 2 had both. Nontuberculosis mycobacteria infections were detected in 3 patients. Even with a negative exposure history, tuberculosis can manifest as different clinic presentations in solid-organ transplant patients on immunosuppressive drugs, particularly in the first 6 months after transplant. Therefore, clinicians should always consider tuberculosis as the potential cause of an infectious disease with unknown cause to successfully diagnose and manage solid-organ transplant recipients.

Planetesimal Formation through the Streaming Instability

NASA Astrophysics Data System (ADS)

Yang, Chao-Chin; Johansen, Anders; Schäfer, Urs

2015-12-01

The streaming instability is a promising mechanism to circumvent the barriers in direct dust growth and lead to the formation of planetesimals, as demonstrated by many previous studies. In order to resolve the thin layer of solids, however, most of these studies were focused on a local region of a protoplanetary disk with a limited simulation domain. It remains uncertain how the streaming instability is affected by the disk gas on large scales, and models that have sufficient dynamical range to capture both the thin particle layer and the large-scale disk dynamics are required.We hereby systematically push the limits of the computational domain up to more than the gas scale height, and study the particle-gas interaction on large scales in the saturated state of the streaming instability and the initial mass function of the resulting planetesimals. To overcome the numerical challenges posed by this kind of models, we have developed a new technique to simultaneously relieve the stringent time step constraints due to small-sized particles and strong local solid concentrations. Using these models, we demonstrate that the streaming instability can drive multiple radial, filamentary concentrations of solids, implying that planetesimals are born in well separated belt-like structures. We also find that the initial mass function of planetesimals via the streaming instability has a characteristic exponential form, which is robust against computational domain as well as resolution. These findings will help us further constrain the cosmochemical history of the Solar system as well as the planet formation theory in general.

Performance of the strongly constrained and appropriately normed density functional for solid-state materials

DOE PAGES

Isaacs, Eric B.; Wolverton, Chris

2018-06-22

Constructed to satisfy 17 known exact constraints for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient-approximation functional has shown early promise for accurately describing the electronic structure of molecules and solids. One open question is how well SCAN predicts the formation energy, a key quantity for describing the thermodynamic stability of solid-state compounds. To answer this question, we perform an extensive benchmark of SCAN by computing the formation energies for a diverse group of nearly 1000 crystalline compounds for which experimental values are known. Due to an enhanced exchange interaction in the covalent bonding regime, SCANmore » substantially decreases the formation energy errors for strongly bound compounds, by approximately 50% to 110 meV/atom, as compared to the generalized gradient approximation of Perdew, Burke, and Ernzerhof (PBE). However, for intermetallic compounds, SCAN performs moderately worse than PBE with an increase in formation energy error of approximately 20%, stemming from SCAN's distinct behavior in the weak bonding regime. The formation energy errors can be further reduced via elemental chemical potential fitting. We find that SCAN leads to significantly more accurate predicted crystal volumes, moderately enhanced magnetism, and mildly improved band gaps as compared to PBE. Altogether, SCAN represents a significant improvement in accurately describing the thermodynamics of strongly bound compounds.« less

Solid-state NMR calculations for metal oxides and gallates: shielding and quadrupolar parameters for perovskites and related phases.

PubMed

Middlemiss, Derek S; Blanc, Frédéric; Pickard, Chris J; Grey, Clare P

2010-05-01

The NMR parameters obtained from solid-state DFT calculations within the GIPAW approach for (17)O- and (69/71)Ga-sites in a range of predominantly oxide-based (group II monoxides, SrTiO(3), BaZrO(3), BaSnO(3), BaTiO(3), LaAlO(3), LaGaO(3), SrZrO(3), MgSiO(3) and Ba(2)In(2)O(5)), and gallate (alpha- and beta-Ga(2)O(3), LiGaO(2), NaGaO(2), GaPO(4) and LaGaO(3)) materials are compared with experimental values, with a view to the future application of a similar approach to doped phases of interest as candidate intermediate temperature solid oxide fuel cell (ITSOFC) electrolytes. Isotropic and anisotropic chemical shift parameters, quadrupolar coupling constants, and associated asymmetries are presented and analyzed. The unusual GaO(5) site occurring in LaGaGe(2)O(7) is also fully characterised. In general, it is found that the theoretical results closely track the experimental trends, though some deviations are identified and discussed, particularly in regard to quadrupolar eta(Q)-values. The high quality of the computed results suggests that this approach can be extended to study more complex and disordered phases. Copyright 2010 Elsevier Inc. All rights reserved.

Performance of the strongly constrained and appropriately normed density functional for solid-state materials

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

Isaacs, Eric B.; Wolverton, Chris

Constructed to satisfy 17 known exact constraints for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient-approximation functional has shown early promise for accurately describing the electronic structure of molecules and solids. One open question is how well SCAN predicts the formation energy, a key quantity for describing the thermodynamic stability of solid-state compounds. To answer this question, we perform an extensive benchmark of SCAN by computing the formation energies for a diverse group of nearly 1000 crystalline compounds for which experimental values are known. Due to an enhanced exchange interaction in the covalent bonding regime, SCANmore » substantially decreases the formation energy errors for strongly bound compounds, by approximately 50% to 110 meV/atom, as compared to the generalized gradient approximation of Perdew, Burke, and Ernzerhof (PBE). However, for intermetallic compounds, SCAN performs moderately worse than PBE with an increase in formation energy error of approximately 20%, stemming from SCAN's distinct behavior in the weak bonding regime. The formation energy errors can be further reduced via elemental chemical potential fitting. We find that SCAN leads to significantly more accurate predicted crystal volumes, moderately enhanced magnetism, and mildly improved band gaps as compared to PBE. Altogether, SCAN represents a significant improvement in accurately describing the thermodynamics of strongly bound compounds.« less

Distributions of methyl group rotational barriers in polycrystalline organic solids

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

Beckmann, Peter A., E-mail: pbeckman@brynmawr.edu, E-mail: wangxianlong@uestc.edu.cn; Conn, Kathleen G.; Division of Education and Human Services, Neumann University, One Neumann Drive, Aston, Pennsylvania 19014-1298

We bring together solid state {sup 1}H spin-lattice relaxation rate measurements, scanning electron microscopy, single crystal X-ray diffraction, and electronic structure calculations for two methyl substituted organic compounds to investigate methyl group (CH{sub 3}) rotational dynamics in the solid state. Methyl group rotational barrier heights are computed using electronic structure calculations, both in isolated molecules and in molecular clusters mimicking a perfect single crystal environment. The calculations are performed on suitable clusters built from the X-ray diffraction studies. These calculations allow for an estimate of the intramolecular and the intermolecular contributions to the barrier heights. The {sup 1}H relaxation measurements,more » on the other hand, are performed with polycrystalline samples which have been investigated with scanning electron microscopy. The {sup 1}H relaxation measurements are best fitted with a distribution of activation energies for methyl group rotation and we propose, based on the scanning electron microscopy images, that this distribution arises from molecules near crystallite surfaces or near other crystal imperfections (vacancies, dislocations, etc.). An activation energy characterizing this distribution is compared with a barrier height determined from the electronic structure calculations and a consistent model for methyl group rotation is developed. The compounds are 1,6-dimethylphenanthrene and 1,8-dimethylphenanthrene and the methyl group barriers being discussed and compared are in the 2–12 kJ mol{sup −1} range.« less

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.

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.

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...

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

NASA Astrophysics Data System (ADS)

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

2009-01-01

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

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.

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.

Modeling solid-state transformations occurring in dissolution testing.

PubMed

Laaksonen, Timo; Aaltonen, Jaakko

2013-04-15

Changes in the solid-state form can occur during dissolution testing of drugs. This can often complicate interpretation of results. Additionally, there can be several mechanisms through which such a change proceeds, e.g. solvent-mediated transformation or crystal growth within the drug material itself. Here, a mathematical model was constructed to study the dissolution testing of a material, which undergoes such changes. The model consisted of two processes: the recrystallization of the drug from a supersaturated liquid state caused by the dissolution of the more soluble solid form and the crystal growth of the stable solid form at the surface of the drug formulation. Comparison to experimental data on theophylline dissolution showed that the results obtained with the model matched real solid-state changes and that it was able to distinguish between cases where the transformation was controlled either by solvent-mediated crystallization or solid-state crystal growth. Copyright © 2013 Elsevier B.V. All rights reserved.

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...