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

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.

Development of an Efficient CFD Model for Nuclear Thermal Thrust Chamber Assembly Design

NASA Technical Reports Server (NTRS)

Cheng, Gary; Ito, Yasushi; Ross, Doug; Chen, Yen-Sen; Wang, Ten-See

2007-01-01

The objective of this effort is to develop an efficient and accurate computational methodology to predict both detailed thermo-fluid environments and global characteristics of the internal ballistics for a hypothetical solid-core nuclear thermal thrust chamber assembly (NTTCA). Several numerical and multi-physics thermo-fluid models, such as real fluid, chemically reacting, turbulence, conjugate heat transfer, porosity, and power generation, were incorporated into an unstructured-grid, pressure-based computational fluid dynamics solver as the underlying computational methodology. The numerical simulations of detailed thermo-fluid environment of a single flow element provide a mechanism to estimate the thermal stress and possible occurrence of the mid-section corrosion of the solid core. In addition, the numerical results of the detailed simulation were employed to fine tune the porosity model mimic the pressure drop and thermal load of the coolant flow through a single flow element. The use of the tuned porosity model enables an efficient simulation of the entire NTTCA system, and evaluating its performance during the design cycle.

DFT-derived reactive potentials for the simulation of activated processes: the case of CdTe and CdTe:S.

PubMed

Hu, Xiao Liang; Ciaglia, Riccardo; Pietrucci, Fabio; Gallet, Grégoire A; Andreoni, Wanda

2014-06-19

We introduce a new ab initio derived reactive potential for the simulation of CdTe within density functional theory (DFT) and apply it to calculate both static and dynamical properties of a number of systems (bulk solid, defective structures, liquid, surfaces) at finite temperature. In particular, we also consider cases with low sulfur concentration (CdTe:S). The analysis of DFT and classical molecular dynamics (MD) simulations performed with the same protocol leads to stringent performance tests and to a detailed comparison of the two schemes. Metadynamics techniques are used to empower both Car-Parrinello and classical molecular dynamics for the simulation of activated processes. For the latter, we consider surface reconstruction and sulfur diffusion in the bulk. The same procedures are applied using previously proposed force fields for CdTe and CdTeS materials, thus allowing for a detailed comparison of the various schemes.

Computational Fluid Dynamics-Discrete Element Method (CFD-DEM) Study of Mass-Transfer Mechanisms in Riser Flow.

PubMed

Carlos Varas, Álvaro E; Peters, E A J F; Kuipers, J A M

2017-05-17

We report a computational fluid dynamics-discrete element method (CFD-DEM) simulation study on the interplay between mass transfer and a heterogeneous catalyzed chemical reaction in cocurrent gas-particle flows as encountered in risers. Slip velocity, axial gas dispersion, gas bypassing, and particle mixing phenomena have been evaluated under riser flow conditions to study the complex system behavior in detail. The most important factors are found to be directly related to particle cluster formation. Low air-to-solids flux ratios lead to more heterogeneous systems, where the cluster formation is more pronounced and mass transfer more influenced. Falling clusters can be partially circumvented by the gas phase, which therefore does not fully interact with the cluster particles, leading to poor gas-solid contact efficiencies. Cluster gas-solid contact efficiencies are quantified at several gas superficial velocities, reaction rates, and dilution factors in order to gain more insight regarding the influence of clustering phenomena on the performance of riser reactors.

Detailed Multi‐dimensional Modeling of Direct Internal Reforming Solid Oxide Fuel Cells

PubMed Central

Tseronis, K.; Fragkopoulos, I.S.; Bonis, I.

2016-01-01

Abstract Fuel flexibility is a significant advantage of solid oxide fuel cells (SOFCs) and can be attributed to their high operating temperature. Here we consider a direct internal reforming solid oxide fuel cell setup in which a separate fuel reformer is not required. We construct a multidimensional, detailed model of a planar solid oxide fuel cell, where mass transport in the fuel channel is modeled using the Stefan‐Maxwell model, whereas the mass transport within the porous electrodes is simulated using the Dusty‐Gas model. The resulting highly nonlinear model is built into COMSOL Multiphysics, a commercial computational fluid dynamics software, and is validated against experimental data from the literature. A number of parametric studies is performed to obtain insights on the direct internal reforming solid oxide fuel cell system behavior and efficiency, to aid the design procedure. It is shown that internal reforming results in temperature drop close to the inlet and that the direct internal reforming solid oxide fuel cell performance can be enhanced by increasing the operating temperature. It is also observed that decreases in the inlet temperature result in smoother temperature profiles and in the formation of reduced thermal gradients. Furthermore, the direct internal reforming solid oxide fuel cell performance was found to be affected by the thickness of the electrochemically‐active anode catalyst layer, although not always substantially, due to the counter‐balancing behavior of the activation and ohmic overpotentials. PMID:27570502

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

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

PubMed

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

2018-01-01

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

Dynamic Nuclear Polarization in Samarium Doped Lanthanum Magnesium Nitrate. Ph.D. Thesis - Va. Polytechnic Inst.

NASA Technical Reports Server (NTRS)

Byvik, C. E.

1971-01-01

The dynamic nuclear polarization of hydrogen nuclei by the solid effect in single crystals of samarium doped lanthanum magnesium nitrate (Sm:LMN) was studied theoretically and experimentally. The equations of evolution governing the dynamic nuclear polarization by the solid effect were derived in detail using the spin temperature theory and the complete expression for the steady state enhancement of the nuclear polarization was calculated. Experimental enhancements of the proton polarization were obtained for eight crystals at 9.2 GHz and liquid helium temperatures. The samarium concentration ranged from 0.1 percent to 1.1 percent as determined by X-ray fluorescence. A peak enhancement of 181 was measured for a 1.1 percent Sm:LMN crystal at 3.0 K. The maximum enhancements extrapolated with the theory using the experimental data for peak enhancement versus microwave power and correcting for leakage, agree with the ideal enhancement (240 in this experiment) within experimental error for three of the crystals.

Novel electrolytes for use in new and improved batteries: An NMR study

NASA Astrophysics Data System (ADS)

Berman, Marc B.

This thesis focuses on the use of nuclear magnetic resonance (NMR) spectroscopy in order to study materials for use as electrolytes in batteries. The details of four projects are described in this thesis as well as a brief theoretical background of NMR. Structural and dynamics properties were determined using several NMR techniques such as static, MAS, PFG diffusion, and relaxation to understand microscopic and macroscopic properties of the materials described within. Nuclei investigate were 1H, 2H, 7Li, 13C, 19F, 23Na, and 27Al. The first project focuses on an exciting new material to be used as a solid electrolyte membrane. T. The second project focuses on the dynamics of ionic liquid-solvent mixtures and their comparison to molecular dynamics computer simulations. The third project involves a solvent-free film containing NaTFSI salt mixed in to PEO for use in sodium-ion batteries. This final project focuses on a composite electrolyte consisting of a ceramic and solid: LiI:PEO:LiAlO2.

The Dynamics of Planet Formation

NASA Astrophysics Data System (ADS)

Chambers, J. E.

2005-05-01

The transformation of a protoplanetary disk of gas and dust into a system of planets is a mysterious business that is frustratingly difficult to observe in detail. For this reason, studies of planet formation are largely based on theoretical models with only a few anchor points where precious observations are available. In this talk I will give an overview of some of these theoretical models, indicating areas of uncertainty and places where the models are on firmer ground. For convenience, theorists usually divide planet formation into a series of stages: formation of solid bodies from dust, aggregation of solid bodies into protoplanets, late-stage growth and the formation of giant planets, and planetary migration. Here I will concentrate mostly on the second and third of these stages (understanding of the first and last stages is rather limited, and the author's understanding is especially so). The intermediate stages involve interplay between several physical processes: physical collisions, gravitational scattering, dynamical friction, gas drag, and the capture and collapse of atmospheres. I will describe these processes in some detail, and show using analytical models how these effects can lead to a variety of planetary outcomes. This work was supported by NASA's Planetary Geology and Geophysics and TPF Foundation Science Mission programmes.

Friction of water on graphene and hexagonal boron nitride from ab initio methods: very different slippage despite very similar interface structures.

PubMed

Tocci, Gabriele; Joly, Laurent; Michaelides, Angelos

2014-12-10

Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with the structure and energetics of the solid surface is lacking. Here, we show for the first time that ab initio molecular dynamics can be used to unravel the connection between the structure of nanoscale water and friction for liquid water in contact with graphene and with hexagonal boron nitride. We find that although the interface presents a very similar structure between the two sheets, the friction coefficient on boron nitride is ≈ 3 times larger than that on graphene. This comes about because of the greater corrugation of the energy landscape on boron nitride arising from specific electronic structure effects. We discuss how a subtle dependence of the friction on the atomistic details of a surface, which is not related to its wetting properties, may have a significant impact on the transport of water at the nanoscale, with implications for the development of membranes for desalination and for osmotic power harvesting.

Phenomenological study of decoherence in solid-state spin qubits due to nuclear spin diffusion

NASA Astrophysics Data System (ADS)

Biercuk, Michael J.; Bluhm, Hendrik

2011-06-01

We present a study of the prospects for coherence preservation in solid-state spin qubits using dynamical decoupling protocols. Recent experiments have provided the first demonstrations of multipulse dynamical decoupling sequences in this qubit system, but quantitative analyses of potential coherence improvements have been hampered by a lack of concrete knowledge of the relevant noise processes. We present calculations of qubit coherence under the application of arbitrary dynamical decoupling pulse sequences based on an experimentally validated semiclassical model. This phenomenological approach bundles the details of underlying noise processes into a single experimentally relevant noise power spectral density. Our results show that the dominant features of experimental measurements in a two-electron singlet-triplet spin qubit can be replicated using a 1/ω2 noise power spectrum associated with nuclear spin flips in the host material. Beginning with this validation, we address the effects of nuclear programming, high-frequency nuclear spin dynamics, and other high-frequency classical noise sources, with conjectures supported by physical arguments and microscopic calculations where relevant. Our results provide expected performance bounds and identify diagnostic metrics that can be measured experimentally in order to better elucidate the underlying nuclear spin dynamics.

Nanoscopic dynamics of phospholipid in unilamellar vesicles: Effect of gel to fluid phase transition

DOE PAGES

Sharma, V. K.; Mamontov, E.; Anunciado, D. B.; ...

2015-03-04

Dynamics of phospholipids in unilamellar vesicles (ULV) is of interest in biology, medical, and food sciences since these molecules are widely used as biocompatible agents and a mimic of cell membrane systems. We have investigated the nanoscopic dynamics of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) phospholipid in ULV as a function of temperature using elastic and quasielastic neutron scattering (QENS). The dependence of the signal on the scattering momentum transfer, which is a critical advantage of neutron scattering techniques, allows the detailed analysis of the lipid motions that cannot be carried out by other means. In agreement with a differential scanning calorimetry measurement, amore » sharp rise in the elastic scattering intensity below ca. 296 K indicates a phase transition from the high-temperature fluid phase to the low-temperature solid gel phase. The microscopic lipid dynamics exhibits qualitative differences between the solid gel phase (in a measurement at 280 K) and the fluid phase (in a measurement at a physiological temperature of 310 K). The data analysis invariably shows the presence of two distinct motions: the whole lipid molecule motion within a monolayer, or lateral diffusion, and the relatively faster internal motion of the DMPC molecule. The lateral diffusion of the whole lipid molecule is found to be Fickian in character, whereas the internal lipid motions are of localized character, consistent with the structure of the vesicles. The lateral motion slows down by an order of magnitude in the solid gel phase, whereas for the internal motion not only the time scale, but also the character of the motion changes upon the phase transition. In the solid gel phase, the lipids are more ordered and undergo uniaxial rotational motion. However, in the fluid phase, the hydrogen atoms of the lipid tails undergo confined translation diffusion rather than uniaxial rotational diffusion. The localized translational diffusion of the hydrogen atoms of the lipid tails is a manifestation of the flexibility of the chains acquired in the fluid phase. Because of this flexibility, both the local diffusivity and the confinement volume for the hydrogen atoms increase linearly from near the lipid s polar head group to the end of its hydrophobic tail. Our results present a quantitative and detailed picture of the effect of the gel-fluid phase transition on the nanoscopic lipid dynamics in ULV. Lastly, the data analysis approach developed here has a potential for probing the dynamic response of lipids to the presence of additional cell membrane components.« less

Molecular mechanism of melting of a helical polymer crystal: Role of conformational order, packing and mobility of polymers

NASA Astrophysics Data System (ADS)

Cheerla, Ramesh; Krishnan, Marimuthu

2018-03-01

The molecular mechanism of melting of a superheated helical polymer crystal has been investigated using isothermal-isobaric molecular dynamics simulation that allows anisotropic deformation of the crystal lattice. A detailed microscopic analysis of the onset and progression of melting and accompanying changes in the polymer conformational order, translational, and orientation order of the solid along the melting pathway is presented. Upon gradual heating from room temperature to beyond the melting point at ambient pressure, the crystal exhibits signatures of premelting well below the solid-to-liquid melting transition at the melting point. The melting transition is manifested by abrupt changes in the crystal volume, lattice energy, polymer conformation, and dynamical properties. In the premelting stage, the crystal lattice structure and backbone orientation of the polymer chains are retained but with the onset of weakening of long-range helical order and interchain packing of polymers perpendicular to the fibre axis of the crystal. The premelting also marks the onset of conformational defects and anisotropic solid-state diffusion of polymers along the fibre axis. The present study underscores the importance of the interplay between intermolecular packing, interactions, and conformational dynamics at the atomic level in determining the macroscopic melting behavior of polymer crystals.

Rate Dependence of Elementary Rearrangements and Spatiotemporal Correlations in the 3D Flow of Soft Solids

NASA Astrophysics Data System (ADS)

Vasisht, Vishwas V.; Dutta, Sudeep K.; Del Gado, Emanuela; Blair, Daniel L.

2018-01-01

We use a combination of confocal microscopy, rheology, and molecular dynamics simulations to investigate jammed emulsions under shear, by analyzing the 3D droplets rearrangements in the shear frame. Our quantitative analysis of local dynamics reveals elementary nonaffine rearrangements that underlie the onset of the flow at small strains. We find that the mechanism of unjamming and the upturn in the material flow curve are associated to a qualitative change in spatiotemporal correlations of such rearrangements with the applied shear rate. At high shear rates, droplet clusters follow coordinated, stringlike motion. Conversely, at low shear rates, the elementary nonaffine rearrangements exhibit longer-ranged correlations, with complex spatiotemporal patterns. The 3D microscopic details provide novel insights into the specific features of the material flow curve, common to a large class of technologically relevant soft disordered solids and new fundamental ingredients for constitutive models.

Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations

DOE PAGES

Zepeda-Ruiz, L. A.; Sadigh, B.; Chernov, A. A.; ...

2017-11-21

Molecular dynamics simulations of an embedded atom copper system in the NPH ensemble are used to study the e ective solid-liquid interfacial free energy of quasispherical solid crystals within a liquid. This is within the larger context of MD simulations of this system undergoing solidi cation, where single individually-prepared crystallites of di erent sizes grow until they reach a thermodynamically stable nal state. The resulting equilibrium shapes possess the full structural details expected for solids with weakly anisotropic surface free energies (in these cases, ~5 % radial attening and rounded [111] octahedral faces). The simplifying assumption of sphericity and perfectmore » isotropy leads to an e ective interfacial free energy as appearing in the Gibbs-Thomson equation, which we determine to be ~179 erg/cm 2, roughly independent of crystal size for radii in the 50 - 250 A range. This quantity may be used in atomistically-informed models of solidi cation kinetics for this system.« less

Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations

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

Zepeda-Ruiz, L. A.; Sadigh, B.; Chernov, A. A.

Molecular dynamics simulations of an embedded atom copper system in the NPH ensemble are used to study the e ective solid-liquid interfacial free energy of quasispherical solid crystals within a liquid. This is within the larger context of MD simulations of this system undergoing solidi cation, where single individually-prepared crystallites of di erent sizes grow until they reach a thermodynamically stable nal state. The resulting equilibrium shapes possess the full structural details expected for solids with weakly anisotropic surface free energies (in these cases, ~5 % radial attening and rounded [111] octahedral faces). The simplifying assumption of sphericity and perfectmore » isotropy leads to an e ective interfacial free energy as appearing in the Gibbs-Thomson equation, which we determine to be ~179 erg/cm 2, roughly independent of crystal size for radii in the 50 - 250 A range. This quantity may be used in atomistically-informed models of solidi cation kinetics for this system.« less

Resonant polarization transfer from electron spins to nuclear spins-or to muon spins-in semiconductors

NASA Astrophysics Data System (ADS)

Henstra, A.; Wenckebach, W. Th.

1991-02-01

A review is given of newly developed pulsed Electron Spin Resonance (ESR) methods for dynamic polarization of nuclear spins. The application of two of these methods, Nuclear Orientation Via Electron spin Locking (NOVEL) and the Integrated Solid Effect (ISE), for the polarization of nuclear spins in semiconductors is discussed in more detail. It is proposed to use these methods to study the ESR spectrum of unpaired electrons in the vicinity of muons that are bound in a solid. Thus, ESR would be observed with a sensitivity which is enhanced by about ten orders of magnitude compared to conventional ESR.

Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the work of adhesion at the solid-liquid interface

NASA Astrophysics Data System (ADS)

Surblys, Donatas; Leroy, Frédéric; Yamaguchi, Yasutaka; Müller-Plathe, Florian

2018-04-01

We investigated the solid-liquid work of adhesion of water on a model silica surface by molecular dynamics simulations, where a methodology previously developed to determine the work of adhesion through thermodynamic integration was extended to a system with long-range electrostatic interactions between solid and liquid. In agreement with previous studies, the work of adhesion increased when the magnitude of the surface polarity was increased. On the other hand, we found that when comparing two systems with and without solid-liquid electrostatic interactions, which were set to have approximately the same total solid-liquid interfacial energy, former had a significantly smaller work of adhesion and a broader distribution in the interfacial energies, which has not been previously reported in detail. This was explained by the entropy contribution to the adhesion free energy; i.e., the former with a broader energy distribution had a larger interfacial entropy than the latter. While the entropy contribution to the work of adhesion has already been known, as a work of adhesion itself is free energy, these results indicate that, contrary to common belief, wetting behavior such as the contact angle is not only governed by the interfacial energy but also significantly affected by the interfacial entropy. Finally, a new interpretation of interfacial entropy in the context of solid-liquid energy variance was offered, from which a fast way to qualitatively estimate the work of adhesion was also presented.

Numerical Simulations of Single Flow Element in a Nuclear Thermal Thrust Chamber

NASA Technical Reports Server (NTRS)

Cheng, Gary; Ito, Yasushi; Ross, Doug; Chen, Yen-Sen; Wang, Ten-See

2007-01-01

The objective of this effort is to develop an efficient and accurate computational methodology to predict both detailed and global thermo-fluid environments of a single now element in a hypothetical solid-core nuclear thermal thrust chamber assembly, Several numerical and multi-physics thermo-fluid models, such as chemical reactions, turbulence, conjugate heat transfer, porosity, and power generation, were incorporated into an unstructured-grid, pressure-based computational fluid dynamics solver. The numerical simulations of a single now element provide a detailed thermo-fluid environment for thermal stress estimation and insight for possible occurrence of mid-section corrosion. In addition, detailed conjugate heat transfer simulations were employed to develop the porosity models for efficient pressure drop and thermal load calculations.

Finite Element Model Development For Aircraft Fuselage Structures

NASA Technical Reports Server (NTRS)

Buehrle, Ralph D.; Fleming, Gary A.; Pappa, Richard S.; Grosveld, Ferdinand W.

2000-01-01

The ability to extend the valid frequency range for finite element based structural dynamic predictions using detailed models of the structural components and attachment interfaces is examined for several stiffened aircraft fuselage structures. This extended dynamic prediction capability is needed for the integration of mid-frequency noise control technology. Beam, plate and solid element models of the stiffener components are evaluated. Attachment models between the stiffener and panel skin range from a line along the rivets of the physical structure to a constraint over the entire contact surface. The finite element models are validated using experimental modal analysis results.

46 CFR 194.05-11 - Flammable solids and oxidizing materials-Detail requirements.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 7 2011-10-01 2011-10-01 false Flammable solids and oxidizing materials-Detail... and Marking § 194.05-11 Flammable solids and oxidizing materials—Detail requirements. (a) Flammable solids and oxidizing materials used as chemical stores and reagents are governed by subparts 194.15 and...

46 CFR 194.05-11 - Flammable solids and oxidizing materials-Detail requirements.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 7 2010-10-01 2010-10-01 false Flammable solids and oxidizing materials-Detail... and Marking § 194.05-11 Flammable solids and oxidizing materials—Detail requirements. (a) Flammable solids and oxidizing materials used as chemical stores and reagents are governed by subparts 194.15 and...

A detailed map of the 660-kilometer discontinuity beneath the izu-bonin subduction zone.

PubMed

Wicks, C W; Richards, M A

1993-09-10

Dynamical processes in the Earth's mantle, such as cold downwelling at subduction zones, cause deformations of the solid-state phase change that produces a seismic discontinuity near a depth of 660 kilometers. Observations of short-period, shear-to-compressional wave conversions produced at the discontinuity yield a detailed map of deformation beneath the Izu-Bonin subduction zone. The discontinuity is depressed by about 60 kilometers beneath the coldest part of the subducted slab, with a deformation profile consistent with the expected thermal signature of the slab, the experimentally determined Clapeyron slope of the phase transition, and the regional tectonic history.

Amplitude Control of Solid-State Modulators for Precision Fast Kicker Applications

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

Watson, J A; Anaya, R M; Caporaso, G C

2002-11-15

A solid-state modulator with very fast rise and fall times, pulse width agility, and multi-pulse burst and intra-pulse amplitude adjustment capability for use with high speed electron beam kickers has been designed and tested at LLNL. The modulator uses multiple solid-state modules stacked in an inductive-adder configuration. Amplitude adjustment is provided by controlling individual modules in the adder, and is used to compensate for transverse e-beam motion as well as the dynamic response and beam-induced steering effects associated with the kicker structure. A control algorithm calculates a voltage based on measured e-beam displacement and adjusts the modulator to regulate beammore » centroid position. This paper presents design details of amplitude control along with measured performance data from kicker operation on the ETA-II accelerator at LLNL.« less

Modeling and simulation of combustion chamber and propellant dynamics and issues in active control of combustion instabilities

NASA Astrophysics Data System (ADS)

Isella, Giorgio Carlo

A method for a comprehensive approach to analysis of the dynamics of an actively controlled combustion chamber, with detailed analysis of the combustion models for the case of a solid rocket propellant, is presented here. The objective is to model the system as interconnected blocks describing the dynamics of the chamber, combustion and control. The analytical framework for the analysis of the dynamics of a combustion chamber is based on spatial averaging, as introduced by Culick. Combustion dynamics are analyzed for the case of a solid propellant. Quasi-steady theory is extended to include the dynamics of the gas-phase and also of a surface layer. The models are constructed so that they produce a combustion response function for the solid propellant that can be immediately introduced in the our analytical framework. The principal objective mechanisms responsible for the large sensitivity, observed experimentally, of propellant response to small variations. We show that velocity coupling, and not pressure coupling, has the potential to be the mechanism responsible for that high sensitivity. We also discuss the effect of particulate modeling on the global dynamics of the chamber and revisit the interpretation of the intrinsic stability limit for burning of solid propellants. Active control is also considered. Particular attention is devoted to the effect of time delay (between sensing and actuation); several methods to compensate for it are discussed, with numerical examples based on the approximate analysis produced by our framework. Experimental results are presented for the case of a Dump Combustor. The combustor exhibits an unstable burning mode, defined through the measurement of the pressure trace and shadowgraph imaging. The transition between stable and unstable modes of operation is characterized by the presence of hysteresis, also observed in other experimental works, and hence not a special characteristic of this combustor. Control is introduced in the form of pulsed secondary fuel. We show the capability of forcing the transition from unstable to stable burning, hence extending the stable operating regime of the combustor. The transition, characterized by the use of a shadowgraph movie sequence, is attributed to a combined fluid-mechanic and combustion mechanism.

46 CFR 194.05-11 - Flammable solids and oxidizing materials-Detail requirements.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 7 2012-10-01 2012-10-01 false Flammable solids and oxidizing materials-Detail... and Marking § 194.05-11 Flammable solids and oxidizing materials—Detail requirements. (a) Flammable... 194.20. (b) Oxidizing materials used as blasting agents are regulated by the appropriate portions of...

46 CFR 194.05-11 - Flammable solids and oxidizing materials-Detail requirements.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 7 2013-10-01 2013-10-01 false Flammable solids and oxidizing materials-Detail... and Marking § 194.05-11 Flammable solids and oxidizing materials—Detail requirements. (a) Flammable... 194.20. (b) Oxidizing materials used as blasting agents are regulated by the appropriate portions of...

46 CFR 194.05-11 - Flammable solids and oxidizing materials-Detail requirements.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 7 2014-10-01 2014-10-01 false Flammable solids and oxidizing materials-Detail... and Marking § 194.05-11 Flammable solids and oxidizing materials—Detail requirements. (a) Flammable... 194.20. (b) Oxidizing materials used as blasting agents are regulated by the appropriate portions of...

Wavepacket dynamics and the multi-configurational time-dependent Hartree approach

NASA Astrophysics Data System (ADS)

Manthe, Uwe

2017-06-01

Multi-configurational time-dependent Hartree (MCTDH) based approaches are efficient, accurate, and versatile methods for high-dimensional quantum dynamics simulations. Applications range from detailed investigations of polyatomic reaction processes in the gas phase to high-dimensional simulations studying the dynamics of condensed phase systems described by typical solid state physics model Hamiltonians. The present article presents an overview of the different areas of application and provides a comprehensive review of the underlying theory. The concepts and guiding ideas underlying the MCTDH approach and its multi-mode and multi-layer extensions are discussed in detail. The general structure of the equations of motion is highlighted. The representation of the Hamiltonian and the correlated discrete variable representation (CDVR), which provides an efficient multi-dimensional quadrature in MCTDH calculations, are discussed. Methods which facilitate the calculation of eigenstates, the evaluation of correlation functions, and the efficient representation of thermal ensembles in MCTDH calculations are described. Different schemes for the treatment of indistinguishable particles in MCTDH calculations and recent developments towards a unified multi-layer MCTDH theory for systems including bosons and fermions are discussed.

Temperature dependent effective potential method for accurate free energy calculations of solids

NASA Astrophysics Data System (ADS)

Hellman, Olle; Steneteg, Peter; Abrikosov, I. A.; Simak, S. I.

2013-03-01

We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on ab initio molecular dynamics followed by a mapping onto a model Hamiltonian that describes the lattice dynamics. The formalism and the numerical aspects of the technique are described in detail. A number of practical examples are given, and results are presented, which confirm the usefulness of TDEP within ab initio and classical molecular dynamics frameworks. In particular, we examine from first principles the behavior of force constants upon the dynamical stabilization of the body centered phase of Zr, and show that they become more localized. We also calculate the phase diagram for 4He modeled with the Aziz potential and obtain results which are in favorable agreement both with respect to experiment and established techniques.

SRM Internal Flow Test and Computational Fluid Dynamic Analysis. Volume 1; Major Task Summaries

NASA Technical Reports Server (NTRS)

Whitesides, R. Harold; Dill, Richard A.; Purinton, David C.

1995-01-01

During the four year period of performance for NASA contract, NASB-39095, ERC has performed a wide variety of tasks to support the design and continued development of new and existing solid rocket motors and the resolution of operational problems associated with existing solid rocket motor's at NASA MSFC. This report summarizes the support provided to NASA MSFC during the contractual period of performance. The report is divided into three main sections. The first section presents summaries for the major tasks performed. These tasks are grouped into three major categories: full scale motor analysis, subscale motor analysis and cold flow analysis. The second section includes summaries describing the computational fluid dynamics (CFD) tasks performed. The third section, the appendices of the report, presents detailed descriptions of the analysis efforts as well as published papers, memoranda and final reports associated with specific tasks. These appendices are referenced in the summaries. The subsection numbers for the three sections correspond to the same topics for direct cross referencing.

Effect of accelerated crucible rotation on melt composition in high-pressure vertical Bridgman growth of cadmium zinc telluride

NASA Astrophysics Data System (ADS)

Yeckel, Andrew; Derby, Jeffrey J.

2000-02-01

Three-dimensional axisymmetric, time-dependent simulations of the high-pressure vertical Bridgman growth of large-diameter cadmium zinc telluride are performed to study the effect of accelerated crucible rotation (ACRT) on crystal growth dynamics. The model includes details of heat transfer, melt convection, solid-liquid interface shape, and dilute zinc segregation. Application of ACRT greatly improves mixing in the melt, but causes an overall increased deflection of the solid-liquid interface. The flow exhibits a Taylor-Görtler instability at the crucible sidewall, which further enhances melt mixing. The rate of mixing depends strongly on the length of the ACRT cycle, with an optimum half-cycle length between 2 and 4 Ekman time units. Significant melting of the crystal occurs during a portion of the rotation cycle, caused by periodic reversal of the secondary flow at the solid-liquid interface, indicating the possibility of compositional striations.

Comparisons of CTH simulations with measured wave profiles for simple flyer plate experiments

DOE PAGES

Thomas, S. A.; Veeser, L. R.; Turley, W. D.; ...

2016-06-13

We conducted detailed 2-dimensional hydrodynamics calculations to assess the quality of simulations commonly used to design and analyze simple shock compression experiments. Such simple shock experiments also contain data where dynamic properties of materials are integrated together. We wished to assess how well the chosen computer hydrodynamic code could do at capturing both the simple parts of the experiments and the integral parts. We began with very simple shock experiments, in which we examined the effects of the equation of state and the compressional and tensile strength models. We increased complexity to include spallation in copper and iron and amore » solid-solid phase transformation in iron to assess the quality of the damage and phase transformation simulations. For experiments with a window, the response of both the sample and the window are integrated together, providing a good test of the material models. While CTH physics models are not perfect and do not reproduce all experimental details well, we find the models are useful; the simulations are adequate for understanding much of the dynamic process and for planning experiments. However, higher complexity in the simulations, such as adding in spall, led to greater differences between simulation and experiment. Lastly, this comparison of simulation to experiment may help guide future development of hydrodynamics codes so that they better capture the underlying physics.« less

Level crossing analysis of chemically induced dynamic nuclear polarization: Towards a common description of liquid-state and solid-state cases

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

Sosnovsky, Denis V.; Ivanov, Konstantin L., E-mail: ivanov@tomo.nsc.ru; Novosibirsk State University, Pirogova 2, 630090, Novosibirsk

Chemically Induced Dynamic Nuclear Polarization (CIDNP) is an efficient method of creating non-equilibrium polarization of nuclear spins by using chemical reactions, which have radical pairs as intermediates. The CIDNP effect originates from (i) electron spin-selective recombination of radical pairs and (ii) the dependence of the inter-system crossing rate in radical pairs on the state of magnetic nuclei. The CIDNP effect can be investigated by using Nuclear Magnetic Resonance (NMR) methods. The gain from CIDNP is then two-fold: it allows one to obtain considerable amplification of NMR signals; in addition, it provides a very useful tool for investigating elusive radicals andmore » radical pairs. While the mechanisms of the CIDNP effect in liquids are well established and understood, detailed analysis of solid-state CIDNP mechanisms still remains challenging; likewise a common theoretical frame for the description of CIDNP in both solids and liquids is missing. Difficulties in understanding the spin dynamics that lead to the CIDNP effect in the solid-state case are caused by the anisotropy of spin interactions, which increase the complexity of spin evolution. In this work, we propose to analyze CIDNP in terms of level crossing phenomena, namely, to attribute features in the CIDNP magnetic field dependence to Level Crossings (LCs) and Level Anti-Crossings (LACs) in a radical pair. This approach allows one to describe liquid-state CIDNP; the same holds for the solid-state case where anisotropic interactions play a significant role in CIDNP formation. In solids, features arise predominantly from LACs, since in most cases anisotropic couplings result in perturbations, which turn LCs into LACs. We have interpreted the CIDNP mechanisms in terms of the LC/LAC concept. This consideration allows one to find analytical expressions for a wide magnetic field range, where several different mechanisms are operative; furthermore, the LAC description gives a way to determine CIDNP sign rules. Thus, LCs/LACs provide a consistent description of CIDNP in both liquids and solids with the prospect of exploiting it for the analysis of short-lived radicals and for optimizing the polarization level.« less

Droplets and the three-phase contact line at the nano-scale. Statics and dynamics

NASA Astrophysics Data System (ADS)

Yatsyshin, Petr; Sibley, David; Savva, Nikos; Kalliadasis, Serafim

2014-11-01

Understanding the behaviour of the solid-liquid-vapour contact line at the scale of several tens of molecular diameters is important in wetting hydrodynamics with applications in micro- and nano-fluidics, including the design of lab-on-a-chip devices and surfaces with specific wetting properties. Due to the fluid inhomogeneity at the nano-scale, the application of continuum-mechanical approaches is limited, and a natural way to remedy this is to seek descriptions accounting for the non-local molecular-level interactions. Density Functional Theory (DFT) for fluids offers a statistical-mechanical framework based on expressing the free energy of the fluid-solid pair as a functional of the spatially varying fluid density. DFT allows us to investigate small drops deposited on planar substrates whilst keeping track of the microscopic structural details of the fluid. Starting from a model of intermolecular forces, we systematically obtain interfaces, surface tensions, and the microscopic contact angle. Using a dynamic extension of equilibrium DFT, we investigate the diffusion-driven evolution of the three-phase contact line to gain insight into the dynamic behaviour of the microscopic contact angle, which is still under debate.

Studying the Impact of Modified Saccharides on the Molecular Dynamics and Crystallization Tendencies of Model API Nifedipine.

PubMed

Kaminska, E; Tarnacka, M; Wlodarczyk, P; Jurkiewicz, K; Kolodziejczyk, K; Dulski, M; Haznar-Garbacz, D; Hawelek, L; Kaminski, K; Wlodarczyk, A; Paluch, M

2015-08-03

Molecular dynamics of pure nifedipine and its solid dispersions with modified carbohydrates as well as the crystallization kinetics of active pharmaceutical ingredient (API) above and below the glass transition temperature were studied in detail by means of broadband dielectric spectroscopy (BDS), differential scanning calorimetry (DSC), and X-ray diffraction method. It was found that the activation barrier of crystallization increases in molecular dispersions composed of acetylated disaccharides, whereas it slightly decreases in those consisting of modified monocarbohydrates for the experiments carried out above the glass transition temperature. As shown by molecular dynamics simulations it can be related to the strength, character, and structure of intermolecular interactions between API and saccharides, which vary dependently on the excipient. Long-term physical stability studies showed that, in solid dispersions consisting of acetylated maltose and acetylated sucrose, the crystallization of nifedipine is dramatically slowed down, although it is still observable for a low concentration of excipients. With increasing content of modified carbohydrates, the crystallization of API becomes completely suppressed. This is most likely due to additional barriers relating to the intermolecular interactions and diffusion of nifedipine that must be overcome to trigger the crystallization process.

Molecular Modeling of Three Phase Contact for Static and Dynamic Contact Angle Phenomena

NASA Astrophysics Data System (ADS)

Malani, Ateeque; Amat, Miguel; Raghavanpillai, Anilkumar; Wysong, Ernest; Rutledge, Gregory

2012-02-01

Interfacial phenomena arise in a number of industrially important situations, such as repellency of liquids on surfaces, condensation, etc. In designing materials for such applications, the key component is their wetting behavior, which is characterized by three-phase static and dynamic contact angle phenomena. Molecular modeling has the potential to provide basic insight into the detailed picture of the three-phase contact line resolved on the sub-nanometer scale which is essential for the success of these materials. We have proposed a computational strategy to study three-phase contact phenomena, where buoyancy of a solid rod or particle is studied in a planar liquid film. The contact angle is readily evaluated by measuring the position of solid and liquid interfaces. As proof of concept, the methodology has been validated extensively using a simple Lennard-Jones (LJ) fluid in contact with an LJ surface. In the dynamic contact angle analysis, the evolution of contact angle as a function of force applied to the rod or particle is characterized by the pinning and slipping of the three phase contact line. Ultimately, complete wetting or de-wetting is observed, allowing molecular level characterization of the contact angle hysteresis.

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.

Experimental Study and CFD Simulation of a 2D Circulating Fluidized Bed

NASA Astrophysics Data System (ADS)

Kallio, S.; Guldén, M.; Hermanson, A.

Computational fluid dynamics (CFD) gains popularity in fluidized bed modeling. For model validation, there is a need of detailed measurements under well-defined conditions. In the present study, experiments were carried out in a 40 em wide and 3 m high 2D circulating fluidized bed. Two experiments were simulated by means of the Eulerian multiphase models of the Fluent CFD software. The vertical pressure and solids volume fraction profiles and the solids circulation rate obtained from the simulation were compared to the experimental results. In addition, lateral volume fraction profiles could be compared. The simulated CFB flow patterns and the profiles obtained from simulations were in general in a good agreement with the experimental results.

Planetary and Primitive Object Strength Measurement and Sampling Apparatus

NASA Technical Reports Server (NTRS)

Ahrens, Thomas J.

1995-01-01

Support is requested for continuation of a program of dynamic impact (harpoon) coring of planetary, comet, or asteroid surface materials. We have previously demonstrated that good quality cores are obtainable for planetary materials with compressive strengths less than 200 MPa. Since the dynamics of penetration are observable on a Discovery class spacecraft, which images the sampling operation, these data can be used with a model developed under this project, to measure in-situ strength and frictional strength of the crust of the object. During the last year we have developed a detailed analytic model of penetrator mechanics. Progress is reported for the solid penetrators experiments, the CIT penetrator model, and the impact spall sampling apparatus.

Collisions of energetic particles with atoms, molecules & solids: A theoretical study

NASA Astrophysics Data System (ADS)

Quashie, Edwin Exam

The detailed knowledge of the accurate ion-solid interaction is at the heart of many technological applications such as nuclear safety, applied material science, medical physics and fusion and fission applications. Its accurate evaluation poses an enormous challenge due to the need of incorporating electronic structure, bound states, size effects, basis sets, and the quantum classical aspects of the problem. Most recent approaches relying on the fitting to experimental data or phenomenological model, fail to describe the ion-solid interaction properly (see [S. N. Markin, D. Primetzhofer, M. Spitz, and P. Bauer, Phys. Rev. B 80 (2009)]) for slow ions. A general Time-Dependent Density Functional Theory (TDDFT) is used in this thesis to evaluate electron-dynamics easily. For the first time a unified theory is proposed to describe the ion-solid interaction accurately over several orders of magnitude in the ion velocities, unveiling different regimes that before were only partially seen by separate experiments and rarely by any level of existing theory. We identified an electronic stopping which in the band-regime produces a quantum friction that is nonlinear with a power-law with an exponent ˜1.5. At low velocity this nonlinear effect will provide a new impetus for experimental investigations and an improve microscopic models of electron-ion dissipative dynamics. Our study will potentially impact both the experimental and theoretical research in condensed matter. We have applied our developed theory to study stopping of H+ in Cu. The target Cu comprises complicated band structure and this system will help to understand radiation of matter, both in its experimental understanding and also in the modeling of the process, for example in the context of damped molecular dynamics for the simulation of radiation cascades. At this present stage in the field of ion-solid interactions and quantum dissipative dynamics, our findings remain very significant. The same techniques are used in studying the ion-molecule interactions at lower ion velocities. We reported here H+ + CH4 collision dynamics at E = 30 eV. Different exchange-correlation (XC) approximations were implemented and their important roles are studied systematically. For a single orientation of CH4 our rainbow angle at E = 30 eV agrees well with experimental and other theoretical values.

Dynamic Relaxation: A Technique for Detailed Thermo-Elastic Structural Analysis of Transportation Structures

NASA Astrophysics Data System (ADS)

Shoukry, Samir N.; William, Gergis W.; Riad, Mourad Y.; McBride, Kevyn C.

2006-08-01

Dynamic relaxation is a technique developed to solve static problems through an explicit integration in finite element. The main advantage of such a technique is the ability to solve a large problem in a relatively short time compared with the traditional implicit techniques, especially when using nonlinear material models. This paper describes the use of such a technique in analyzing large transportation structures as dowel jointed concrete pavements and 306-m-long, reinforced concrete bridge superstructure under the effect of temperature variations. The main feature of the pavement model is the detailed modeling of dowel bars and their interfaces with the surrounding concrete using extremely fine mesh of solid elements, while in the bridge structure it is the detailed modeling of the girder-deck interface as well as the bracing members between the girders. The 3DFE results were found to be in a good agreement with experimentally measured data obtained from an instrumented pavements sections and a highway bridge constructed in West Virginia. Thus, such a technique provides a good tool for analyzing the response of large structures to static loads in a fraction of the time required by traditional, implicit finite element methods.

Ab initio molecular dynamics of H2O adsorbed on solid MgO

NASA Astrophysics Data System (ADS)

Langel, Walter; Parrinello, Michele

1995-08-01

The Car-Parrinello method has been applied to study the adsorption of water on solid magnesium oxide with surface defects. A step consisting of an (100) and an (010) surface on an (011) base plane allows us to model the experimentally observed microfaceting. In and on this step dissociation of water into a hydroxyl group and a H-atom took place following a complicated pathway only accessible by the simulation of thermal motion. Under comparable conditions physisorption only was observed on a regular (001) plane. This solves an experimental controversy and it is in agreement with the observation, that disordered surfaces are more active in initiating the dissociation of the water molecules. Our work allows us to identify an important active center. We can also account for the experimentally observed broadening and shifting to the red of the stretching mode of hydrogen bonded hydroxyl groups, and we provide a detailed explanation of the origin of this effect. This allows us to verify earlier theories of hydrogen bonding such as that of the adiabatic separation of the proton dynamics.

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.

Computational fluid dynamics and frequency-dependent finite-difference time-domain method coupling for the interaction between microwaves and plasma in rocket plumes

NASA Astrophysics Data System (ADS)

Kinefuchi, K.; Funaki, I.; Shimada, T.; Abe, T.

2012-10-01

Under certain conditions during rocket flights, ionized exhaust plumes from solid rocket motors may interfere with radio frequency transmissions. To understand the relevant physical processes involved in this phenomenon and establish a prediction process for in-flight attenuation levels, we attempted to measure microwave attenuation caused by rocket exhaust plumes in a sea-level static firing test for a full-scale solid propellant rocket motor. The microwave attenuation level was calculated by a coupling simulation of the inviscid-frozen-flow computational fluid dynamics of an exhaust plume and detailed analysis of microwave transmissions by applying a frequency-dependent finite-difference time-domain method with the Drude dispersion model. The calculated microwave attenuation level agreed well with the experimental results, except in the case of interference downstream the Mach disk in the exhaust plume. It was concluded that the coupling estimation method based on the physics of the frozen plasma flow with Drude dispersion would be suitable for actual flight conditions, although the mixing and afterburning in the plume should be considered depending on the flow condition.

A Fully Nonlinear, Dynamically Consistent Numerical Model for Solid-Body Ship Motion. I. Ship Motion with Fixed Heading

NASA Technical Reports Server (NTRS)

Lin, Ray-Quing; Kuang, Weijia

2011-01-01

In this paper, we describe the details of our numerical model for simulating ship solidbody motion in a given environment. In this model, the fully nonlinear dynamical equations governing the time-varying solid-body ship motion under the forces arising from ship wave interactions are solved with given initial conditions. The net force and moment (torque) on the ship body are directly calculated via integration of the hydrodynamic pressure over the wetted surface and the buoyancy effect from the underwater volume of the actual ship hull with a hybrid finite-difference/finite-element method. Neither empirical nor free parametrization is introduced in this model, i.e. no a priori experimental data are needed for modelling. This model is benchmarked with many experiments of various ship hulls for heave, roll and pitch motion. In addition to the benchmark cases, numerical experiments are also carried out for strongly nonlinear ship motion with a fixed heading. These new cases demonstrate clearly the importance of nonlinearities in ship motion modelling.

Flexible Inhibitor Fluid-Structure Interaction Simulation in RSRM.

NASA Astrophysics Data System (ADS)

Wasistho, Bono

2005-11-01

We employ our tightly coupled fluid/structure/combustion simulation code 'Rocstar-3' for solid propellant rocket motors to study 3D flows past rigid and flexible inhibitors in the Reusable Solid Rocket Motor (RSRM). We perform high resolution simulations of a section of the rocket near the center joint slot at 100 seconds after ignition, using inflow conditions based on less detailed 3D simulations of the full RSRM. Our simulations include both inviscid and turbulent flows (using LES dynamic subgrid-scale model), and explore the interaction between the inhibitor and the resulting fluid flow. The response of the solid components is computed by an implicit finite element solver. The internal mesh motion scheme in our block-structured fluid solver enables our code to handle significant changes in geometry. We compute turbulent statistics and determine the compound instabilities originated from the natural hydrodynamic instabilities and the inhibitor motion. The ultimate goal is to studdy the effect of inhibitor flexing on the turbulent field.

Deformation in Metallic Glass: Connecting Atoms to Continua

NASA Astrophysics Data System (ADS)

Hinkle, Adam R.; Falk, Michael L.; Rycroft, Chris H.; Shields, Michael D.

Metallic glasses like other amorphous solids experience strain localization as the primary mode of failure. However, the development of continuum constitutive laws which provide a quantitative description of disorder and mechanical deformation remains an open challenge. Recent progress has shown the necessity of accurately capturing fluctuations in material structure, in particular the statistical changes in potential energy of the atomic constituents during the non-equilibrium process of applied shear. Here we directly cross-compare molecular dynamics shear simulations of a ZrCu glass with continuum shear transformation zone (STZ) theory representations. We present preliminary results for a methodology to coarse-grain detailed molecular dynamics data with the goal of initializing a continuum representation in the STZ theory. NSF Grants Awards 1107838, 1408685, and 0801471.

Local mass and energy transports in evaporation processes from a vapor-liquid interface in a slit pore based on molecular dynamics

NASA Astrophysics Data System (ADS)

Fujiwara, K.; Shibahara, M.

2018-02-01

Molecular evaporation processes from a vapor-liquid interface formed in a slit-like pore were examined based on the classical molecular dynamics method, in order to elucidate a molecular mechanism of local mass and energy transports in a slit. The calculation system consisted of monatomic molecules and atoms which interact through the 12-6 Lennard-Jones potential. At first, a liquid was situated in a slit with a vapor-liquid interface, and instantaneous amounts of the mass and energy fluxes defined locally in the slit were obtained in two dimensions to reveal local fluctuation properties of the fluid in equilibrium states. Then, imposing a temperature gradient in the calculation system, non-equilibrium evaporation processes in the slit were investigated in details based on the local mass and energy fluxes. In this study, we focused on the fluid which is in the vicinity of the solid surface and in contact with the vapor phase. In the non-equilibrium evaporation processes, the results revealed that the local energy transport mechanism in the vicinity of the solid surface is different from that of the vapor phase, especially in the case of the relatively strong fluid-solid interaction. The results also revealed that the local mass transport in the vicinity of the solid surface can be interpreted based on the mechanism of the local energy transport, and the mechanism provides valuable information about pictures of the evaporation phenomena especially in the vicinity of the hydrophilic surfaces. It suggests that evaluating and changing this mechanism of the local energy transport are necessary to control the local mass flux more precisely in the vicinity of the solid surface.

Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.

PubMed

Folliet, Nicolas; Roiland, Claire; Bégu, Sylvie; Aubert, Anne; Mineva, Tzonka; Goursot, Annick; Selvaraj, Kaliaperumal; Duma, Luminita; Tielens, Frederik; Mauri, Francesco; Laurent, Guillaume; Bonhomme, Christian; Gervais, Christel; Babonneau, Florence; Azaïs, Thierry

2011-10-26

In the context of nanomedicine, liposils (liposomes and silica) have a strong potential for drug storage and release schemes: such materials combine the intrinsic properties of liposome (encapsulation) and silica (increased rigidity, protective coating, pH degradability). In this work, an original approach combining solid state NMR, molecular dynamics, first principles geometry optimization, and NMR parameters calculation allows the building of a precise representation of the organic/inorganic interface in liposils. {(1)H-(29)Si}(1)H and {(1)H-(31)P}(1)H Double Cross-Polarization (CP) MAS NMR experiments were implemented in order to explore the proton chemical environments around the silica and the phospholipids, respectively. Using VASP (Vienna Ab Initio Simulation Package), DFT calculations including molecular dynamics, and geometry optimization lead to the determination of energetically favorable configurations of a DPPC (dipalmitoylphosphatidylcholine) headgroup adsorbed onto a hydroxylated silica surface that corresponds to a realistic model of an amorphous silica slab. These data combined with first principles NMR parameters calculations by GIPAW (Gauge Included Projected Augmented Wave) show that the phosphate moieties are not directly interacting with silanols. The stabilization of the interface is achieved through the presence of water molecules located in-between the head groups of the phospholipids and the silica surface forming an interfacial H-bonded water layer. A detailed study of the (31)P chemical shift anisotropy (CSA) parameters allows us to interpret the local dynamics of DPPC in liposils. Finally, the VASP/solid state NMR/GIPAW combined approach can be extended to a large variety of organic-inorganic hybrid interfaces.

Multiphysics Thrust Chamber Modeling for Nuclear Thermal Propulsion

NASA Technical Reports Server (NTRS)

Wang, Ten-See; 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 solid-core, nuclear thermal engine thrust chamber. The computational methodology is based on an unstructured-grid, pressure-based computational fluid dynamics formulation. A two-pronged approach is 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 heat transfer on thrust performance. Preliminary results on both aspects are presented.

2011 Dynamics at Surfaces Gordon Research Conference (August 7-12, 2011, Salve Regina University, Newport, Rhode Island)

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

Greg Sitz

2011-08-12

The 2011 Gordon Conference on Dynamics at Surfaces is the 32nd anniversary of a meeting held every two years that is attended by leading researchers in the area of experimental and theoretical dynamics at liquid and solid surfaces. The conference focuses on the dynamics of the interaction of molecules with either liquid or solid surfaces, the dynamics of the outermost layer of liquid and solid surfaces and the dynamics at the liquid-solid interface. Specific topics that are featured include state-to-state scattering dynamics, chemical reaction dynamics, non-adiabatic effects in reactive and inelastic scattering of molecules from surfaces, single molecule dynamics atmore » surfaces, surface photochemistry, ultrafast dynamics at surfaces, and dynamics at water interfaces. The conference brings together investigators from a variety of scientific disciplines including chemistry, physics, materials science, geology, biophysics, and astronomy.« less

A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics.

PubMed

Smith, E R; Müller, E A; Craster, R V; Matar, O K

2016-12-06

Molecular dynamics simulations are employed to develop a theoretical model to predict the fluid-solid contact angle as a function of wall-sliding speed incorporating thermal fluctuations. A liquid bridge between counter-sliding walls is studied, with liquid-vapour interface-tracking, to explore the impact of wall-sliding speed on contact angle. The behaviour of the macroscopic contact angle varies linearly over a range of capillary numbers beyond which the liquid bridge pinches off, a behaviour supported by experimental results. Nonetheless, the liquid bridge provides an ideal test case to study molecular scale thermal fluctuations, which are shown to be well described by Gaussian distributions. A Langevin model for contact angle is parametrised to incorporate the mean, fluctuation and auto-correlations over a range of sliding speeds and temperatures. The resulting equations can be used as a proxy for the fully-detailed molecular dynamics simulation allowing them to be integrated within a continuum-scale solver.

Inter-Fullerene Electronic Coupling Controls the Efficiency of Photoinduced Charge Generation in Organic Bulk Heterojunctions

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

Larson, Bryon W.; Reid, Obadiah G.; Coffey, David C.

2016-09-26

Photoinduced charge generation (PCG) dynamics are notoriously difficult to correlate with specific molecular properties in device relevant polymer:fullerene organic photovoltaic blend films due to the highly complex nature of the solid state blend morphology. Here, this study uses six judiciously selected trifluoromethylfullerenes blended with the prototypical polymer poly(3-hexylthiophene) and measure the PCG dynamics in 50 fs-500 ns time scales with time-resolved microwave conductivity and femtosecond transient absorption spectroscopy. The isomeric purity and thorough chemical characterization of the fullerenes used in this study allow for a detailed correlation between molecular properties, driving force, local intermolecular electronic coupling and, ultimately, the efficiencymore » of PCG yield. The findings show that the molecular design of the fullerene not only determines inter-fullerene electronic coupling, but also influences the decay dynamics of free holes in the donor phase even when the polymer microstructure remains unchanged.« less

Design optimization of a prescribed vibration system using conjoint value analysis

NASA Astrophysics Data System (ADS)

Malinga, Bongani; Buckner, Gregory D.

2016-12-01

This article details a novel design optimization strategy for a prescribed vibration system (PVS) used to mechanically filter solids from fluids in oil and gas drilling operations. A dynamic model of the PVS is developed, and the effects of disturbance torques are detailed. This model is used to predict the effects of design parameters on system performance and efficiency, as quantified by system attributes. Conjoint value analysis, a statistical technique commonly used in marketing science, is utilized to incorporate designer preferences. This approach effectively quantifies and optimizes preference-based trade-offs in the design process. The effects of designer preferences on system performance and efficiency are simulated. This novel optimization strategy yields improvements in all system attributes across all simulated vibration profiles, and is applicable to other industrial electromechanical systems.

Synthesis of metronidazole-imprinted molecularly imprinted polymers by distillation precipitation polymerization and their use as a solid-phase adsorbent and chromatographic filler.

PubMed

Liu, Jiang; Zhang, Lu; Li Han Song, Le; Liu, Yuan; Tang, Hui; Li, Yingchun

2015-04-01

Metronidazole-imprinted polymers with superior recognition properties were prepared by a novel strategy called distillation-precipitation polymerization. The as-obtained polymers were characterized by Fourier-transform infrared spectroscopy, laser particle size determination and scanning electron microscopy, and their binding performances were evaluated in detail by static, kinetic and dynamic rebinding tests, and Scatchard analysis. The results showed that when the fraction of the monomers was 5 vol% in the whole reaction system, the prepared polymers afforded good morphology, monodispersity, and high adsorption capacity and excellent selectivity to the target molecule, metronidazole. The optimal binding performance is 12.41 mg/g for metronidazole just before leakage occurred and 38.51 mg/g at saturation in dynamic rebinding tests. Metronidazole-imprinted polymers were further applied as packing agents in solid-phase extraction and as chromatographic filler, both of which served for the detection of metronidazole in fish tissue. The results illustrated the recoveries of spiked samples ranged from 82.97 to 87.83% by using molecularly imprinted solid-phase extraction combined with a C18 commercial column and 93.7 to 101.2% by directly using the polymer-packed chromatographic column. The relative standard deviation of both methods was less than 6%. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Space shuttle solid rocket booster water entry cavity collapse loads

NASA Technical Reports Server (NTRS)

Keefe, R. T.; Rawls, E. A.; Kross, D. A.

1982-01-01

Solid rocket booster cavity collapse flight measurements included external pressures on the motor case and aft skirt, internal motor case pressures, accelerometers located in the forward skirt, mid-body area, and aft skirt, as well as strain gages located on the skin of the motor case. This flight data yielded applied pressure longitudinal and circumferential distributions which compare well with model test predictions. The internal motor case ullage pressure, which is below atmospheric due to the rapid cooling of the hot internal gas, was more severe (lower) than anticipated due to the ullage gas being hotter than predicted. The structural dynamic response characteristics were as expected. Structural ring and wall damage are detailed and are considered to be attributable to the direct application of cavity collapse pressure combined with the structurally destabilizing, low internal motor case pressure.

Molecular dynamics study of congruent melting of the equimolar ionic liquid-benzene inclusion crystal [emim][NTf2]•C6H6

NASA Astrophysics Data System (ADS)

Kowsari, M. H.; Alavi, Saman; Ashrafizaadeh, Mahmud; Najafi, Bijan

2010-01-01

We use molecular dynamics simulations to study the structure, dynamics, and details of the mechanism of congruent melting of the equimolar mixture of 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl) imide with benzene, [emim][NTf2]•C6H6. Changes in the molecular arrangement, radial distribution functions, and the dynamic behavior of species are used to detect the solid to liquid transition, show an indication of the formation of polar islands by aggregating of the ions in the liquid phase, and characterize the melting process. The predicted enthalpy of melting ΔHm=38±2 kJ mol-1 for the equimolar inclusion mixture at 290 K is in good agreement with the differential scanning calorimetry experimental results of 42±2 kJ mol-1. The dynamics of the ions and benzene molecules were studied in the solid and liquid states by calculating the mean-square displacement (MSD) and the orientational autocorrelation function. The MSD plots show strong association between ion pairs of the ionic liquid in the inclusion mixture. Indeed, the presence of a stoichiometric number of benzene molecules does not affect the nearest neighbor ionic association between [emim]+ and [NTf2]-, but increases the MSDs of both cations and anions compared to pure liquid [emim][NTf2], showing that second shell ionic associations are weakened. We monitored the rotational motion of the alkyl chain sides of imidazolium cations and also calculated the activation energy for rotation of benzene molecules about their C6 symmetry axes in their lattice sites prior to melting.

Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method.

PubMed

Ardham, Vikram Reddy; Deichmann, Gregor; van der Vegt, Nico F A; Leroy, Frédéric

2015-12-28

We address the question of how reducing the number of degrees of freedom modifies the interfacial thermodynamic properties of heterogeneous solid-liquid systems. We consider the example of n-hexane interacting with multi-layer graphene which we model both with fully atomistic and coarse-grained (CG) models. The CG models are obtained by means of the conditional reversible work (CRW) method. The interfacial thermodynamics of these models is characterized by the solid-liquid work of adhesion WSL calculated by means of the dry-surface methodology through molecular dynamics simulations. We find that the CRW potentials lead to values of WSL that are larger than the atomistic ones. Clear understanding of the relationship between the structure of n-hexane in the vicinity of the surface and WSL is elucidated through a detailed study of the energy and entropy components of WSL. We highlight the crucial role played by the solid-liquid energy fluctuations. Our approach suggests that CG potentials should be designed in such a way that they preserve the range of solid-liquid interaction energies, but also their fluctuations in order to preserve the reference atomistic value of WSL. Our study thus opens perspectives into deriving CG interaction potentials that preserve the thermodynamics of solid-liquid contacts and will find application in studies that intend to address materials driven by interfaces.

Dynamic characterization of solid rockets

NASA Technical Reports Server (NTRS)

1973-01-01

The structural dynamics of solid rockets in-general was studied. A review is given of the modes of vibration and bending that can exist for a solid propellant rocket, and a NASTRAN computer model is included. Also studied were the dynamic properties of a solid propellant, polybutadiene-acrylic acid-acrylonitrile terpolymer, which may be used in the space shuttle rocket booster. The theory of viscoelastic materials (i.e, Poisson's ratio) was employed in describing the dynamic properties of the propellant. These studies were performed for an eventual booster stage development program for the space shuttle.

Engineered metal based nanomaterials in aqueous environments: Interactions, transformations and implications

NASA Astrophysics Data System (ADS)

Mudunkotuwa, Imali Ama

Nanoscience and nanotechnology offer potential routes towards addressing critical issues such as clean and sustainable energy, environmental protection and human health. Specifically, metal and metal oxide nanomaterials are found in a wide range of applications and therefore hold a greater potential of possible release into the environment or for the human to be exposed. Understanding the aqueous phase behavior of metal and metal oxide nanomaterials is a key factor in the safe design of these materials because their interactions with living systems are always mediated through the aqueous phase. Broadly the transformations in the aqueous phase can be classified as dissolution, aggregation and adsorption which are dependent and linked processes to one another. The complexity of these processes at the liquid-solid interface has therefore been one of the grand challenges that has persisted since the beginning of nanotechnology. Although classical models provide guidance for understanding dissolution and aggregation of nanoparticles in water, there are many uncertainties associated with the recent findings. This is often due to a lack of fundamental knowledge of the surface structure and surface energetics for very small particles. Therefore currently the environmental health and safety studies related to nanomaterials are more focused on understanding the surface chemistry that governs the overall processes in the liquid-solid interfacial region at the molecular level. The metal based nanomaterials focused on in this dissertation include TiO2, ZnO, Cu and CuO. These are among the most heavily used in a number of applications ranging from uses in the construction industry to cosmetic formulation. Therefore they are produced in large scale and have been detected in the environment. There is debate within the scientific community related to their safety as a result of the lack of understanding on the surface interactions that arise from the detailed nature of the surfaces. Specifically, the interactions of these metal and metal oxide nanoparticles with environmental and biological ligands in the solutions have demonstrated dramatic alterations in their aqueous phase behavior in terms of dissolution and aggregation. Dissolution and aggregation are among the determining factors of nanoparticle uptake and toxicity. Furthermore, solution conditions such as ionic strength and pH can act as controlling parameters for surface ligand adsorption while adsorbed ligands themselves undergo surface induced structural and conformational changes. Because, nanomaterials in both the environment and in biological systems are subjected to a wide range of matrix conditions they are in fact dynamic and not static entities. Thus monitoring and tracking these nanomaterials in real systems can be extremely challenging which requires a thorough understanding of the surface chemistry governing their transformations. The work presented in this dissertation attempts to bridge the gap between the dynamic processing of these nanomaterials, the details of the molecular level processes that occur at the liquid-solid interfacial region and potential environmental and biological interactions. Extensive nanomaterial characterization is an integral part of these investigations and all the materials presented here are thoroughly analyzed for particle size, shape, surface area, bulk and surface compositions. Detailed spectroscopic analysis was used to acquire molecular information of the processes in the liquid-solid interfacial region and the outcomes are linked with the macroscopic analysis with the aid of dynamic and static light scattering techniques. Furthermore, emphasis is given to the size dependent behavior and theoretical modeling is adapted giving careful consideration to the details of the physicochemical characterization and molecular information unique to the nanomaterials.

Turbulent complex (dusty) plasma

NASA Astrophysics Data System (ADS)

Zhdanov, Sergey; Schwabe, Mierk

2017-04-01

As a paradigm of complex system dynamics, solid particles immersed into a weakly ionized plasma, so called complex (dusty) plasmas, were (and continue to be) a subject of many detailed studies. Special types of dynamical activity have been registered, in particular, spontaneous pairing, entanglement and cooperative action of a great number of particles resulting in formation of vortices, self-propelling, tunneling, and turbulent movements. In the size domain of 1-10 mkm normally used in experiments with complex plasmas, the characteristic dynamic time-scale is of the order of 0.01-0.1 s, and these particles can be visualized individually in real time, providing an atomistic (kinetic) level of investigations. The low-R turbulent flow induced either by the instability in a complex plasma cloud or formed behind a projectile passing through the cloud is a typical scenario. Our simulations showed formation of a fully developed system of vortices and demonstrated that the velocity structure functions scale very close to the theoretical predictions. As an important element of self-organization, cooperative and turbulent particle motions are present in many physical, astrophysical, and biological systems. Therefore, experiments with turbulent wakes and turbulent complex plasma oscillations are a promising mean to observe and study in detail the anomalous transport on the level of individual particles.

Detailed statistical contact angle analyses; "slow moving" drops on inclining silicon-oxide surfaces.

PubMed

Schmitt, M; Groß, K; Grub, J; Heib, F

2015-06-01

Contact angle determination by sessile drop technique is essential to characterise surface properties in science and in industry. Different specific angles can be observed on every solid which are correlated with the advancing or the receding of the triple line. Different procedures and definitions for the determination of specific angles exist which are often not comprehensible or reproducible. Therefore one of the most important things in this area is to build standard, reproducible and valid methods for determining advancing/receding contact angles. This contribution introduces novel techniques to analyse dynamic contact angle measurements (sessile drop) in detail which are applicable for axisymmetric and non-axisymmetric drops. Not only the recently presented fit solution by sigmoid function and the independent analysis of the different parameters (inclination, contact angle, velocity of the triple point) but also the dependent analysis will be firstly explained in detail. These approaches lead to contact angle data and different access on specific contact angles which are independent from "user-skills" and subjectivity of the operator. As example the motion behaviour of droplets on flat silicon-oxide surfaces after different surface treatments is dynamically measured by sessile drop technique when inclining the sample plate. The triple points, the inclination angles, the downhill (advancing motion) and the uphill angles (receding motion) obtained by high-precision drop shape analysis are independently and dependently statistically analysed. Due to the small covered distance for the dependent analysis (<0.4mm) and the dominance of counted events with small velocity the measurements are less influenced by motion dynamics and the procedure can be called "slow moving" analysis. The presented procedures as performed are especially sensitive to the range which reaches from the static to the "slow moving" dynamic contact angle determination. They are characterised by small deviations of the computed values. Additional to the detailed introduction of this novel analytical approaches plus fit solution special motion relations for the drop on inclined surfaces and detailed relations about the reactivity of the freshly cleaned silicon wafer surface resulting in acceleration behaviour (reactive de-wetting) are presented. Copyright © 2014 Elsevier Inc. All rights reserved.

Geometric reduction of dynamical nonlocality in nanoscale quantum circuits.

PubMed

Strambini, E; Makarenko, K S; Abulizi, G; de Jong, M P; van der Wiel, W G

2016-01-06

Nonlocality is a key feature discriminating quantum and classical physics. Quantum-interference phenomena, such as Young's double slit experiment, are one of the clearest manifestations of nonlocality, recently addressed as dynamical to specify its origin in the quantum equations of motion. It is well known that loss of dynamical nonlocality can occur due to (partial) collapse of the wavefunction due to a measurement, such as which-path detection. However, alternative mechanisms affecting dynamical nonlocality have hardly been considered, although of crucial importance in many schemes for quantum information processing. Here, we present a fundamentally different pathway of losing dynamical nonlocality, demonstrating that the detailed geometry of the detection scheme is crucial to preserve nonlocality. By means of a solid-state quantum-interference experiment we quantify this effect in a diffusive system. We show that interference is not only affected by decoherence, but also by a loss of dynamical nonlocality based on a local reduction of the number of quantum conduction channels of the interferometer. With our measurements and theoretical model we demonstrate that this mechanism is an intrinsic property of quantum dynamics. Understanding the geometrical constraints protecting nonlocality is crucial when designing quantum networks for quantum information processing.

Analysis and Modeling of Structure Formation in Granular and Fluid-Solid Flows

NASA Astrophysics Data System (ADS)

Murphy, Eric

Granular and multiphase flows are encountered in a number of industrial processes with particular emphasis in this manuscript given to the particular applications in cement pumping, pneumatic conveying, fluid catalytic cracking, CO2 capture, and fast pyrolysis of bio-materials. These processes are often modeled using averaged equations that may be simulated using computational fluid dynamics. Closure models are then required that describe the average forces that arise from both interparticle interactions, e.g. shear stress, and interphase interactions, such as mean drag. One of the biggest hurdles to this approach is the emergence of non-trivial spatio-temporal structures in the particulate phase, which can significantly modify the qualitative behavior of these forces and the resultant flow phenomenology. For example, the formation of large clusters in cohesive granular flows is responsible for a transition from solid-like to fluid-like rheology. Another example is found in gas-solid systems, where clustering at small scales is observed to significantly lower in the observed drag. Moreover, there remains the possibility that structure formation may occur at all scales, leading to a lack of scale separation required for traditional averaging approaches. In this context, several modeling problems are treated 1) first-principles based modeling of the rheology of cement slurries, 2) modeling the mean solid-solid drag experienced by polydisperse particles undergoing segregation, and 3) modeling clustering in homogeneous gas-solid flows. The first and third components are described in greater detail. In the study on the rheology of cements, several sub-problems are introduced, which systematically increase in the number and complexity of interparticle interactions. These interparticle interactions include inelasticity, friction, cohesion, and fluid interactions. In the first study, the interactions between cohesive inelastic particles was fully characterized for the first time. Next, kinetic theory was used to predict the cooling of a gas of such particles. DEM was then used to validate this approach. A study on the rheology of dry cohesive granules with and without friction was then carried out, where the physics of different flow phenomenology was exhaustively explored. Lastly, homogeneous cement slurry simulations were carried out, and compared with vane-rheometer experiments. Qualitative agreement between simulation and experiment were observed. Lastly, the physics of clustering in homogeneous gas-solid flows is explored in the hopes of gaining a mechanistic explanation of how particle-fluid interactions lead to clustering. Exact equations are derived, detailing the evolution of the two particle density, which may be closed using high-fidelity particle-resolved direct numerical simulation. Two canonical gas-solid flows are then addressed, the homogeneously cooling gas-solid flow (HCGSF) and sedimenting gas-solid flow (SGSF). A mechanism responsible for clustering in the HCGSF is identified. Clustering of plane-wave like structures is observed in the SGSF, and the exact terms are quantified. A method for modeling the dynamics of clustering in these systems is proposed, which may aid in the prediction of clustering and other correlation length-scales useful for less expensive computations.

Non-equilibrium dynamics due to moving deflagration front at RDX/HTPB interface

NASA Astrophysics Data System (ADS)

Chaudhuri, Santanu; Joshi, Kaushik; Lacevic, Naida

Reactive dissipative particle dynamics (DPD-RX), a promising tool in characterizing the sensitivity and performance of heterogeneous solid propellants like polymer bonded explosives (PSXs), requires further testing for non-equilibrium dynamics. It is important to understand detailed atomistic chemistry for developing coarse grain reactive models needed for the DPD-RX. In order to obtain insights into combustion chemistry of RDX/HTPB binder, we used reactive molecular dynamics (RMD) to obtain energy up-pumping and reaction mechanisms at RDX/HTPB interface when exposed to a self-sustaining deflagration front. Hot spots are ignited near and away from the heterogeneous interface using the thermal pulse. The results show that the hot spot near interface significantly delays the transition from ignition to deflagration. We will present the mechanical response and the combustion chemistry of HTPB when the propagating deflagration front hits the polymer binder. We will discuss our efforts to incorporate this RMD based chemistry into the DPD-RX which will enable us to perform such non-equilibrium dynamics simulations on large-length scale with microstructural heterogeneities. Funding from DTRA Grant Number HDTRA1-15-1-0034 is acknowledged.

Multi-kw dc power distribution system study program

NASA Technical Reports Server (NTRS)

Berkery, E. A.; Krausz, A.

1974-01-01

The first phase of the Multi-kw dc Power Distribution Technology Program is reported and involves the test and evaluation of a technology breadboard in a specifically designed test facility according to design concepts developed in a previous study on space vehicle electrical power processing, distribution, and control. The static and dynamic performance, fault isolation, reliability, electromagnetic interference characterisitics, and operability factors of high distribution systems were studied in order to gain a technology base for the use of high voltage dc systems in future aerospace vehicles. Detailed technical descriptions are presented and include data for the following: (1) dynamic interactions due to operation of solid state and electromechanical switchgear; (2) multiplexed and computer controlled supervision and checkout methods; (3) pulse width modulator design; and (4) cable design factors.

Numerical study of impact erosion of multiple solid particle

NASA Astrophysics Data System (ADS)

Zheng, Chao; Liu, Yonghong; Chen, Cheng; Qin, Jie; Ji, Renjie; Cai, Baoping

2017-11-01

Material erosion caused by continuous particle impingement during hydraulic fracturing results in significant economic loss and increased production risks. The erosion process is complex and has not been clearly explained through physical experiments. To address this problem, a multiple particle model in a 3D configuration was proposed to investigate the dynamic erosion process. This approach can significantly reduce experiment costs. The numerical model considered material damping and elastic-plastic material behavior of target material. The effects of impact parameters on erosion characteristics, such as plastic deformation, contact time, and energy loss rate, were investigated. Based on comprehensive studies, the dynamic erosion mechanism and geometry evolution of eroded crater was obtained. These findings can provide a detailed erosion process of target material and insights into the material erosion caused by multiple particle impingement.

Li + transport in poly(ethylene oxide) based electrolyte: A combined study of neutron scattering, dielectric spectroscopy, and MD simulation

NASA Astrophysics Data System (ADS)

Do, Changwoo; Lunkenheimer, Peter; Diddens, Diddo; Götz, Marion; Weiß, Matthias; Loidl, Alois; Sun, Xiao-Guang; Allgaier, Jürgen; Ohl, Michael

2013-03-01

Dynamics of Li + transport in polyethylene oxide (PEO) and lithium bis(trifluoromethanesulfonyl)imde (LiTFSI) mixtures are investigated by combining various experimental techniques (neutron spin-echo and dielectric spectroscopy) with molecular dynamics (MD) simulations. Our results suggest that the characteristic live times within the cages formed by oxygens are mainly determined by the alpha-relaxation which corresponds to local segmental motions of polymers, to a much lesser extent by the main chain relaxation, and not at all by the beta-relaxation or any other faster processes. The significant contribution of Li + hopping process to the ion conductivity is also identified. Subsequently, detailed characteristic length and time scales of various Li + transport processes in solid polymer electrolytes are presented and interpreted.

Computer Simulation of the Forces Acting on a Submerged Polystyrene Probe as it Approaches the Succinonitrile Melt-Solid Interface

NASA Technical Reports Server (NTRS)

Bune, Andris V.; Kaukler, William; Whitaker, Ann (Technical Monitor)

2001-01-01

A Modeling approach to simulate both mesoscale and microscopic forces acting in a typical AFM experiment is presented. A mesoscale level interaction between the cantilever tip and the sample surface is primarily described by the balance of attractive Van der Waals and repulsive forces. Ultimately, the goal is to measure the forces between a particle and the crystal-melt interface. Two modes of AFM operation are considered in this paper - a stationary and a "tapping" one. The continuous mechanics approach to model tip-surface interaction is presented. At microscopic levels, tip contamination and details of tip-surface interaction are modeled using a molecular dynamics approach for the case of polystyrene - succinonitrile contact. Integration of the mesoscale model with a molecular dynamic model is discussed.

Full data acquisition in Kelvin Probe Force Microscopy: Mapping dynamic electric phenomena in real space.

PubMed

Collins, Liam; Belianinov, Alex; Somnath, Suhas; Balke, Nina; Kalinin, Sergei V; Jesse, Stephen

2016-08-12

Kelvin probe force microscopy (KPFM) has provided deep insights into the local electronic, ionic and electrochemical functionalities in a broad range of materials and devices. In classical KPFM, which utilizes heterodyne detection and closed loop bias feedback, the cantilever response is down-sampled to a single measurement of the contact potential difference (CPD) per pixel. This level of detail, however, is insufficient for materials and devices involving bias and time dependent electrochemical events; or at solid-liquid interfaces, where non-linear or lossy dielectrics are present. Here, we demonstrate direct recovery of the bias dependence of the electrostatic force at high temporal resolution using General acquisition Mode (G-Mode) KPFM. G-Mode KPFM utilizes high speed detection, compression, and storage of the raw cantilever deflection signal in its entirety at high sampling rates. We show how G-Mode KPFM can be used to capture nanoscale CPD and capacitance information with a temporal resolution much faster than the cantilever bandwidth, determined by the modulation frequency of the AC voltage. In this way, G-Mode KPFM offers a new paradigm to study dynamic electric phenomena in electroactive interfaces as well as a promising route to extend KPFM to the solid-liquid interface.

Computational fluid dynamics and frequency-dependent finite-difference time-domain method coupling for the interaction between microwaves and plasma in rocket plumes

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

Kinefuchi, K.; Funaki, I.; Shimada, T.

Under certain conditions during rocket flights, ionized exhaust plumes from solid rocket motors may interfere with radio frequency transmissions. To understand the relevant physical processes involved in this phenomenon and establish a prediction process for in-flight attenuation levels, we attempted to measure microwave attenuation caused by rocket exhaust plumes in a sea-level static firing test for a full-scale solid propellant rocket motor. The microwave attenuation level was calculated by a coupling simulation of the inviscid-frozen-flow computational fluid dynamics of an exhaust plume and detailed analysis of microwave transmissions by applying a frequency-dependent finite-difference time-domain method with the Drude dispersion model.more » The calculated microwave attenuation level agreed well with the experimental results, except in the case of interference downstream the Mach disk in the exhaust plume. It was concluded that the coupling estimation method based on the physics of the frozen plasma flow with Drude dispersion would be suitable for actual flight conditions, although the mixing and afterburning in the plume should be considered depending on the flow condition.« less

Studying Dynamics by Magic-Angle Spinning Solid-State NMR Spectroscopy: Principles and Applications to Biomolecules

PubMed Central

Schanda, Paul; Ernst, Matthias

2016-01-01

Magic-angle spinning solid-state NMR spectroscopy is an important technique to study molecular structure, dynamics and interactions, and is rapidly gaining importance in biomolecular sciences. Here we provide an overview of experimental approaches to study molecular dynamics by MAS solid-state NMR, with an emphasis on the underlying theoretical concepts and differences of MAS solid-state NMR compared to solution-state NMR. The theoretical foundations of nuclear spin relaxation are revisited, focusing on the particularities of spin relaxation in solid samples under magic-angle spinning. We discuss the range of validity of Redfield theory, as well as the inherent multi-exponential behavior of relaxation in solids. Experimental challenges for measuring relaxation parameters in MAS solid-state NMR and a few recently proposed relaxation approaches are discussed, which provide information about time scales and amplitudes of motions ranging from picoseconds to milliseconds. We also discuss the theoretical basis and experimental measurements of anisotropic interactions (chemical-shift anisotropies, dipolar and quadrupolar couplings), which give direct information about the amplitude of motions. The potential of combining relaxation data with such measurements of dynamically-averaged anisotropic interactions is discussed. Although the focus of this review is on the theoretical foundations of dynamics studies rather than their application, we close by discussing a small number of recent dynamics studies, where the dynamic properties of proteins in crystals are compared to those in solution. PMID:27110043

Dewetting-mediated pattern formation in nanoparticle assemblies

NASA Astrophysics Data System (ADS)

Stannard, Andrew

2011-03-01

The deposition of nanoparticles from solution onto solid substrates is a diverse subfield of current nanoscience research. Complex physical and chemical processes underpin the self-assembly and self-organization of colloidal nanoparticles at two-phase (solid-liquid, liquid-air) interfaces and three-phase (solid-liquid-air) contact lines. This review discusses key recent advances made in the understanding of nonequilibrium dewetting processes of nanoparticle-containing solutions, detailing how such an apparently simple experimental system can give rise to such a strikingly varied palette of two-dimensional self-organized nanoparticle array morphologies. Patterns discussed include worm-like domains, cellular networks, microscale rings, and fractal-like fingering structures. There remain many unresolved issues regarding the role of the solvent dewetting dynamics in assembly processes of this type, with a significant focus on how dewetting can be coerced to produce nanoparticle arrays with desirable characteristics such as long-range order. In addition to these topics, methods developed to control nanofluid dewetting through routes such as confining the geometries of drying solutions, depositing onto pre-patterned heterogeneous substrates, and post-dewetting pattern evolution via local or global manipulation are covered.

Dewetting-mediated pattern formation in nanoparticle assemblies.

PubMed

Stannard, Andrew

2011-03-02

The deposition of nanoparticles from solution onto solid substrates is a diverse subfield of current nanoscience research. Complex physical and chemical processes underpin the self-assembly and self-organization of colloidal nanoparticles at two-phase (solid-liquid, liquid-air) interfaces and three-phase (solid-liquid-air) contact lines. This review discusses key recent advances made in the understanding of nonequilibrium dewetting processes of nanoparticle-containing solutions, detailing how such an apparently simple experimental system can give rise to such a strikingly varied palette of two-dimensional self-organized nanoparticle array morphologies. Patterns discussed include worm-like domains, cellular networks, microscale rings, and fractal-like fingering structures. There remain many unresolved issues regarding the role of the solvent dewetting dynamics in assembly processes of this type, with a significant focus on how dewetting can be coerced to produce nanoparticle arrays with desirable characteristics such as long-range order. In addition to these topics, methods developed to control nanofluid dewetting through routes such as confining the geometries of drying solutions, depositing onto pre-patterned heterogeneous substrates, and post-dewetting pattern evolution via local or global manipulation are covered.

Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study.

PubMed

Noroozi, Javad; Paluch, Andrew S

2017-02-23

Molecular dynamics simulations were employed to both estimate the solubility of nonelectrolyte solids, such as acetanilide, acetaminophen, phenacetin, methylparaben, and lidocaine, in supercritical carbon dioxide and understand the underlying molecular-level driving forces. The solubility calculations involve the estimation of the solute's limiting activity coefficient, which may be computed using conventional staged free-energy calculations. For the case of lidocaine, wherein the infinite dilution approximation is not appropriate, we demonstrate how the activity coefficient at finite concentrations may be estimated without additional effort using the dilute solution approximation and how this may be used to further understand the solvation process. Combining with experimental pure-solid properties, namely, the normal melting point and enthalpy of fusion, solubilities were estimated. The results are in good quantitative agreement with available experimental data, suggesting that molecular simulations may be a powerful tool for understanding supercritical processes and the design of carbon dioxide-philic molecular systems. Structural analyses were performed to shed light on the microscopic details of the solvation of different functional groups by carbon dioxide and the observed solubility trends.

Dense flow around a sphere moving into a cloud of grains

NASA Astrophysics Data System (ADS)

Gondret, Philippe; Faure, Sylvain; Lefebvre-Lepot, Aline; Seguin, Antoine

2017-06-01

A bidimensional simulation of a sphere moving at constant velocity into a cloud of smaller spherical grains without gravity is presented with a non-smooth contact dynamics method. A dense granular "cluster" zone of about constant solid fraction builds progressively around the moving sphere until a stationary regime appears with a constant upstream cluster size that increases with the initial solid fraction ϕ0 of the cloud. A detailed analysis of the local strain rate and local stress fields inside the cluster reveals that, despite different spatial variations of strain and stresses, the local friction coeffcient μ appears to depend only on the local inertial number I as well as the local solid fraction ϕ, which means that a local rheology does exist in the present non parallel flow. The key point is that the spatial variations of I inside the cluster does not depend on the sphere velocity and explore only a small range between about 10-2 and 10-1. The influence of sidewalls is then investigated on the flow and the forces.

A CAD/CAE analysis of photographic and engineering data

NASA Technical Reports Server (NTRS)

Goza, S. Michael; Peterson, Wayne L.

1987-01-01

In the investigation of the STS 51L accident, NASA engineers were given the task of visual analysis of photographic data extracted from the tracking cameras located at the launch pad. An analysis of the rotations associated with the right Solid Rocket Booster (SRB) was also performed. The visual analysis involved pinpointing coordinates of specific areas on the photographs. The objective of the analysis on the right SRB was to duplicate the rotations provided by the SRB rate gyros and to determine the effects of the rotations on the launch configuration. To accomplish the objectives, computer aided design and engineering was employed. The solid modeler, GEOMOD, inside the Structural Dynamics Research Corp. I-DEAS package, proved invaluable. The problem areas that were encountered and the corresponding solutions that were obtained are discussed. A brief description detailing the construction of the computer generated solid model of the STS launch configuration is given. A discussion of the coordinate systems used in the analysis is provided for the purpose of positioning the model in coordinate space. The techniques and theory used in the model analysis are described.

Detailed Modeling of the DART Spacecraft Impact into Didymoon

NASA Astrophysics Data System (ADS)

Weaver, R.; Gisler, G.

2017-12-01

In this presentation we will model the impact of the DART spacecraft into the target Didymoon. Most previous modeling of this impact has used full density aluminum spheres with a mass of 300 kg or more recently 500 kg. Many of the published scaling laws for crater size and diameter as well as ejecta modeling assume this type of impactor. The actual spacecraft for the DART impact is not solid and does not contain a solid dedicated kinetic impactor. The spacecraft is considered the impactor. Since the spacecraft is significantly larger ( 100 x 100 x 200 cm) in size than a full density aluminum sphere (radius 35 cm) the resulting impact dynamics will be quite different. Here we model both types of impact and compare the results of the simulation for crater size, crater depth and ejecta. This allows for a comparison of the momentum enhancement factor, beta. Suggestions for improvement of the spacecraft design will be given.

Time-Resolved and Operando XAS Studies on Heterogeneous Catalysts - From the Gas Phase Towards Reactions in Supercritical Fluids

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

Grunwaldt, Jan-Dierk; Baiker, Alfons

2007-02-02

x-ray absorption spectroscopy is a well-suited technique to uncover the structure of heterogeneous catalysts under reaction conditions. Different aspects of in situ cell design suitable for dynamic and catalytic studies are discussed. In addition, criteria are presented that allow estimating the influence external and internal mass transfer. Starting with studies on gas-solid reactions, including structure-activity relationships, this concept is extended to liquid-solid reactions, reactions at high pressure and in supercritical fluids. The following examples are discussed in more detail: partial oxidation of methane over Pt-Rh/Al2O3, reduction of a Cu/ZnO catalyst, alcohol oxidation over Bi-promoted Pd/Al2O3 in liquid phase and overmore » Pd/Al2O3 in supercritical CO2, and batch reactions (e.g. CO2-fixation over zinc-based catalysts)« less

Space Shuttle Redesigned Solid Rocket Motor nozzle natural frequency variations with burn time

NASA Technical Reports Server (NTRS)

Lui, C. Y.; Mason, D. R.

1991-01-01

The effects of erosion and thermal degradation on the Space Shuttle Redesigned Solid Rocket Motor (RSRM) nozzle's structural dynamic characteristics were analytically evaluated. Also considered was stiffening of the structure due to internal pressurization. A detailed NASTRAN finite element model of the nozzle was developed and used to evaluate the influence of these effects at several discrete times during motor burn. Methods were developed for treating erosion and thermal degradation, and a procedure was developed to account for internal pressure stiffening using differential stiffness matrix techniques. Results were verified using static firing test accelerometer data. Fast Fourier Transform and Maximum Entropy Method techniques were applied to the data to generate waterfall plots which track modal frequencies with burn time. Results indicate that the lower frequency nozzle 'vectoring' modes are only slightly affected by erosion, thermal effects and internal pressurization. The higher frequency shell modes of the nozzle are, however, significantly reduced.

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.

Nanoscale inhomogeneity and photoacid generation dynamics in extreme ultraviolet resist materials

NASA Astrophysics Data System (ADS)

Wu, Ping-Jui; Wang, Yu-Fu; Chen, Wei-Chi; Wang, Chien-Wei; Cheng, Joy; Chang, Vencent; Chang, Ching-Yu; Lin, John; Cheng, Yuan-Chung

2018-03-01

The development of extreme ultraviolet (EUV) lithography towards the 22 nm node and beyond depends critically on the availability of resist materials that meet stringent control requirements in resolution, line edge roughness, and sensitivity. However, the molecular mechanisms that govern the structure-function relationships in current EUV resist systems are not well understood. In particular, the nanoscale structures of the polymer base and the distributions of photoacid generators (PAGs) should play a critical roles in the performance of a resist system, yet currently available models for photochemical reactions in EUV resist systems are exclusively based on homogeneous bulk models that ignore molecular-level details of solid resist films. In this work, we investigate how microscopic molecular organizations in EUV resist affect photoacid generations in a bottom-up approach that describes structure-dependent electron-transfer dynamics in a solid film model. To this end, molecular dynamics simulations and stimulated annealing are used to obtain structures of a large simulation box containing poly(4-hydroxystyrene) (PHS) base polymers and triphenylsulfonium based PAGs. Our calculations reveal that ion-pair interactions govern the microscopic distributions of the polymer base and PAG molecules, resulting in a highly inhomogeneous system with nonuniform nanoscale chemical domains. Furthermore, the theoretical structures were used in combination of quantum chemical calculations and the Marcus theory to evaluate electron transfer rates between molecular sites, and then kinetic Monte Carlo simulations were carried out to model electron transfer dynamics with molecular structure details taken into consideration. As a result, the portion of thermalized electrons that are absorbed by the PAGs and the nanoscale spatial distribution of generated acids can be estimated. Our data reveal that the nanoscale inhomogeneous distributions of base polymers and PAGs strongly affect the electron transfer and the performance of the resist system. The implications to the performances of EUV resists and key engineering requirements for improved resist systems will also be discussed in this work. Our results shed light on the fundamental structure dependence of photoacid generation and the control of the nanoscale structures as well as base polymer-PAG interactions in EVU resist systems, and we expect these knowledge will be useful for the future development of improved EUV resist systems.

20. Detail of 8" square solid wood column at fruit ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

20. Detail of 8" square solid wood column at fruit and vegetable storage room; note ledger plates bolted to top of column - Fort Hood, World War II Temporary Buildings, Cold Storage Building, Seventeenth Street, Killeen, Bell County, TX

A Hybrid Approach to Data Assimilation for Reconstructing the Evolution of Mantle Dynamics

NASA Astrophysics Data System (ADS)

Zhou, Quan; Liu, Lijun

2017-11-01

Quantifying past mantle dynamic processes represents a major challenge in understanding the temporal evolution of the solid earth. Mantle convection modeling with data assimilation is one of the most powerful tools to investigate the dynamics of plate subduction and mantle convection. Although various data assimilation methods, both forward and inverse, have been created, these methods all have limitations in their capabilities to represent the real earth. Pure forward models tend to miss important mantle structures due to the incorrect initial condition and thus may lead to incorrect mantle evolution. In contrast, pure tomography-based models cannot effectively resolve the fine slab structure and would fail to predict important subduction-zone dynamic processes. Here we propose a hybrid data assimilation approach that combines the unique power of the sequential and adjoint algorithms, which can properly capture the detailed evolution of the downgoing slab and the tomographically constrained mantle structures, respectively. We apply this new method to reconstructing mantle dynamics below the western U.S. while considering large lateral viscosity variations. By comparing this result with those from several existing data assimilation methods, we demonstrate that the hybrid modeling approach recovers the realistic 4-D mantle dynamics the best.

A Hybrid Forward-Adjoint Data Assimilation Method for Reconstructing the Temporal Evolution of Mantle Dynamics

NASA Astrophysics Data System (ADS)

Zhou, Q.; Liu, L.

2017-12-01

Quantifying past mantle dynamic processes represents a major challenge in understanding the temporal evolution of the solid earth. Mantle convection modeling with data assimilation is one of the most powerful tools to investigate the dynamics of plate subduction and mantle convection. Although various data assimilation methods, both forward and inverse, have been created, these methods all have limitations in their capabilities to represent the real earth. Pure forward models tend to miss important mantle structures due to the incorrect initial condition and thus may lead to incorrect mantle evolution. In contrast, pure tomography-based models cannot effectively resolve the fine slab structure and would fail to predict important subduction-zone dynamic processes. Here we propose a hybrid data assimilation method that combines the unique power of the sequential and adjoint algorithms, which can properly capture the detailed evolution of the downgoing slab and the tomographically constrained mantle structures, respectively. We apply this new method to reconstructing mantle dynamics below the western U.S. while considering large lateral viscosity variations. By comparing this result with those from several existing data assimilation methods, we demonstrate that the hybrid modeling approach recovers the realistic 4-D mantle dynamics to the best.

CONFERENCES AND SYMPOSIA: Microscopics of fluctuations of the energy of atoms in solids

NASA Astrophysics Data System (ADS)

Slutsker, A. I.; Mihailin, A. I.; Slutsker, I. A.

1994-04-01

Internal atomic-molecular vibrational dynamics of solids gives rise to short-lived localised states of atoms with a much higher energy or amplitude of vibrations, i.e., it gives rise to fluctuations. These fluctuations play the dominant role in a variety of physical processes, which include diffusion, evaporation, plastic deformation, highly elastic deformation of polymers, fracture, chemical reactions, electronic transi-tions, biological functions, and many others. The essentials of the fluctuation origin of these processes are given in the classical papers of Ya I Frenkel'. The microscopics of fluctuations of the energy of atoms has begun to develop successfully. The present paper provides a brief historical introduction, which is followed by the first results (obtained by computer simulation) that can account for the detailed characteristics of fluctuations: the lifetime of a fluctuation state of atoms, the size of a fluctuation region, and migration of fluctuations. Special attention is given to the mechanism of formation of energy fluctuations. Investigations of fluctuation dynamics in condensed media, regarded as a new and to some extent independent part of the physics of liquids and solids, have been given a decisive start by the fundamental work of Yakov Il'ich Frenkel'. He began his investigations back in the twenties and continued them with outstanding success throughout his life. The study reported below represents the attempt by the present authors to continue the development of the fruitful ideas of Yakov Il'ich.

Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method

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

Ardham, Vikram Reddy; Leroy, Frédéric, E-mail: vandervegt@csi.tu-darmstadt.de, E-mail: f.leroy@theo.chemie.tu-darmstadt.de; Deichmann, Gregor

We address the question of how reducing the number of degrees of freedom modifies the interfacial thermodynamic properties of heterogeneous solid-liquid systems. We consider the example of n-hexane interacting with multi-layer graphene which we model both with fully atomistic and coarse-grained (CG) models. The CG models are obtained by means of the conditional reversible work (CRW) method. The interfacial thermodynamics of these models is characterized by the solid-liquid work of adhesion W{sub SL} calculated by means of the dry-surface methodology through molecular dynamics simulations. We find that the CRW potentials lead to values of W{sub SL} that are larger thanmore » the atomistic ones. Clear understanding of the relationship between the structure of n-hexane in the vicinity of the surface and W{sub SL} is elucidated through a detailed study of the energy and entropy components of W{sub SL}. We highlight the crucial role played by the solid-liquid energy fluctuations. Our approach suggests that CG potentials should be designed in such a way that they preserve the range of solid-liquid interaction energies, but also their fluctuations in order to preserve the reference atomistic value of W{sub SL}. Our study thus opens perspectives into deriving CG interaction potentials that preserve the thermodynamics of solid-liquid contacts and will find application in studies that intend to address materials driven by interfaces.« less

Electron degradation and yields of initial products. VII. Subexcitation electrons in gaseous and solid H sub 2 O

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

Ishii, M.A.; Kimura, M.; Inokuti, M.

1990-12-01

A comparative study of electron degradation spectra and yields for various species in gaseous and solid H{sub 2}O is carred out by using the rigorous Spencer-Fano theory and the continuous-slowing-down approximation (CSDA). As input we use cross-section data given by Hayashi (in {ital Atomic} {ital and} {ital Molecular} {ital Data} {ital for} {ital Radiotherapy}, Proceedings of an IAEA Advisory Group Meeting, Vienna, June 1988, Report No. IAEA-TECDOC-506 (International Atomic Energy Agency, Vienna, 1989), p. 193) for the gas and by Michaud and Sanche (Phys. Rev. 36, 4672 (1987)) for the solid. Vibrational excitation is the dominant mechanism of the slowingmore » down of the electron in both gas and solid phases at intermediate energies of 8--2 eV. Rotational excitation for the gas and phonon excitation for the solid, which share the same origin of dynamics, are the second important mechanism. The general trends of the electron degradation spectra are similar in the two phases. However, details of the spectra differ notably from one another. Because the energy dependence of some of the cross sections is complex, the CSDA fails to reproduce even a local average of the Spencer-Fano degradation spectrum, and gives yields of various products appreciably different from those evaluated from the Spencer-Fano degradation spectrum.« less

Variational mixed quantum/semiclassical simulation of dihalogen guest and rare-gas solid host dynamics

NASA Astrophysics Data System (ADS)

Cheng, Xiaolu; Cina, Jeffrey A.

2014-07-01

A variational mixed quantum-semiclassical theory for the internal nuclear dynamics of a small molecule and the induced small-amplitude coherent motion of a low-temperature host medium is developed, tested, and used to simulate the temporal evolution of nonstationary states of the internal molecular and surrounding medium degrees of freedom. In this theory, termed the Fixed Vibrational Basis/Gaussian Bath (FVB/GB) method, the system is treated fully quantum mechanically while Gaussian wave packets are used for the bath degrees of freedom. An approximate time-dependent wave function of the entire model is obtained instead of just a reduced system density matrix, so the theory enables the analysis of the entangled system and bath dynamics that ensues following initial displacement of the internal-molecular (system) coordinate from its equilibrium position. The norm- and energy-conserving properties of the propagation of our trial wave function are natural consequences of the Dirac-Frenkel-McLachlan variational principle. The variational approach also stabilizes the time evolution in comparison to the same ansatz propagated under a previously employed locally quadratic approximation to the bath potential and system-bath interaction terms in the bath-parameter equations of motion. Dynamics calculations are carried out for molecular iodine in a 2D krypton lattice that reveal both the time-course of vibrational decoherence and the details of host-atom motion accompanying energy dissipation and dephasing. This work sets the stage for the comprehensive simulation of ultrafast time-resolved optical experiments on small molecules in low-temperature solids.

Quantitative 3D evolution of colloidal nanoparticle oxidation in solution

DOE PAGES

Sun, Yugang; Zuo, Xiaobing; Sankaranarayanan, Subramanian K. R. S.; ...

2017-04-21

Real-time tracking three-dimensional (3D) evolution of colloidal nanoparticles in solution is essential for understanding complex mechanisms involved in nanoparticle growth and transformation. We simultaneously use time-resolved small-angle and wide-angle x-ray scattering to monitor oxidation of highly uniform colloidal iron nanoparticles, enabling the reconstruction of intermediate 3D morphologies of the nanoparticles with a spatial resolution of ~5 Å. The in-situ probing combined with large-scale reactive molecular dynamics simulations reveals the transformational details from the solid metal nanoparticles to hollow metal oxide nanoshells via nanoscale Kirkendall process, for example, coalescence of voids upon their growth, reversing of mass diffusion direction depending onmore » crystallinity, and so forth. In conclusion, our results highlight the complex interplay between defect chemistry and defect dynamics in determining nanoparticle transformation and formation.« less

Quantitative 3D evolution of colloidal nanoparticle oxidation in solution

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

Sun, Yugang; Zuo, Xiaobing; Sankaranarayanan, Subramanian K. R. S.

Real-time tracking three-dimensional (3D) evolution of colloidal nanoparticles in solution is essential for understanding complex mechanisms involved in nanoparticle growth and transformation. We simultaneously use time-resolved small-angle and wide-angle x-ray scattering to monitor oxidation of highly uniform colloidal iron nanoparticles, enabling the reconstruction of intermediate 3D morphologies of the nanoparticles with a spatial resolution of ~5 Å. The in-situ probing combined with large-scale reactive molecular dynamics simulations reveals the transformational details from the solid metal nanoparticles to hollow metal oxide nanoshells via nanoscale Kirkendall process, for example, coalescence of voids upon their growth, reversing of mass diffusion direction depending onmore » crystallinity, and so forth. In conclusion, our results highlight the complex interplay between defect chemistry and defect dynamics in determining nanoparticle transformation and formation.« less

Towards a mulitphase equation of state of Carbon from first principles

NASA Astrophysics Data System (ADS)

Correa, Alfredo; Benedict, Lorin; Schwegler, Eric

2007-03-01

Ab initio molecular dynamics and electronic structure calculation had become one of the most useful tools to investigate properties of materials. Unfortunately these atomistic detailed results are rarely reused in calculations at a higher level of description, such as fluid dynamics and finite elements calculations. In this talk we present a concrete example showing the way that first principles results can be expressed in a way that is useful for hydrodynamics calculations, in particular we show how to build a analytic equation of state for Carbon that involves solid (diamond and BC8) and liquid phases. Applications of this newly obtained equation of state will be presented. This work was performed under the auspices of the U.S. Dept. of Energy at the University of California/Lawrence Livermore National Laboratory under contract no. W-7405-Eng-48.

Hydrogen bond breaking dynamics in the water pentamer: Terahertz VRT spectroscopy of a 20 μm libration

NASA Astrophysics Data System (ADS)

Cole, William T. S.; Fellers, Raymond S.; Viant, Mark R.; Saykally, Richard J.

2017-01-01

Hydrogen bonds in solid and liquid water are formed and broken via librational vibrations, hence characterizing the details of these motions is vital to understanding these important dynamics. Here we report the measurement and assignment of 875 transitions comprising 6 subbands originating from out-of-plane librational transitions of the water pentamer-d10 near 512 cm-1. The precisely measured (ca. 1 ppm) transitions reveal bifurcation splittings of ˜1884 MHz, a ˜4000× enhancement over ground state splittings and 100× greater than predicted by theory. The pentamer is thus the third water cluster to display greatly enhanced bifurcation tunneling upon single quantum excitation of librational vibrations. From the intensity pattern of the observed transitions, the mechanism of bifurcation is established by comparison with theoretical predictions.

Hydrogen bond breaking dynamics in the water pentamer: Terahertz VRT spectroscopy of a 20 μm libration.

PubMed

Cole, William T S; Fellers, Raymond S; Viant, Mark R; Saykally, Richard J

2017-01-07

Hydrogen bonds in solid and liquid water are formed and broken via librational vibrations, hence characterizing the details of these motions is vital to understanding these important dynamics. Here we report the measurement and assignment of 875 transitions comprising 6 subbands originating from out-of-plane librational transitions of the water pentamer-d 10 near 512 cm -1 . The precisely measured (ca. 1 ppm) transitions reveal bifurcation splittings of ∼1884 MHz, a ∼4000× enhancement over ground state splittings and 100× greater than predicted by theory. The pentamer is thus the third water cluster to display greatly enhanced bifurcation tunneling upon single quantum excitation of librational vibrations. From the intensity pattern of the observed transitions, the mechanism of bifurcation is established by comparison with theoretical predictions.

Simultaneous measurement of temperature and emissivity of lunar regolith simulant using dual-channel millimeter-wave radiometry.

PubMed

McCloy, J S; Sundaram, S K; Matyas, J; Woskov, P P

2011-05-01

Millimeter wave (MMW) radiometry can be used for simultaneous measurement of emissivity and temperature of materials under extreme environments (high temperature, pressure, and corrosive environments). The state-of-the-art dual channel MMW passive radiometer with active interferometric capabilities at 137 GHz described here allows for radiometric measurements of sample temperature and emissivity up to at least 1600 °C with simultaneous measurement of sample surface dynamics. These capabilities have been used to demonstrate dynamic measurement of melting of powders of simulated lunar regolith and static measurement of emissivity of solid samples. The paper presents the theoretical background and basis for the dual-receiver system, describes the hardware in detail, and demonstrates the data analysis. Post-experiment analysis of emissivity versus temperature allows further extraction from the radiometric data of millimeter wave viewing beam coupling factors, which provide corroboratory evidence to the interferometric data of the process dynamics observed. These results show the promise of the MMW system for extracting quantitative and qualitative process parameters for industrial processes and access to real-time dynamics of materials behavior in extreme environments.

Interfacial Ca2+ environments in nanocrystalline apatites revealed by dynamic nuclear polarization enhanced 43Ca NMR spectroscopy

NASA Astrophysics Data System (ADS)

Lee, Daniel; Leroy, César; Crevant, Charlène; Bonhomme-Coury, Laure; Babonneau, Florence; Laurencin, Danielle; Bonhomme, Christian; de Paëpe, Gaël

2017-01-01

The interfaces within bones, teeth and other hybrid biomaterials are of paramount importance but remain particularly difficult to characterize at the molecular level because both sensitive and selective techniques are mandatory. Here, it is demonstrated that unprecedented insights into calcium environments, for example the differentiation of surface and core species of hydroxyapatite nanoparticles, can be obtained using solid-state NMR, when combined with dynamic nuclear polarization. Although calcium represents an ideal NMR target here (and de facto for a large variety of calcium-derived materials), its stable NMR-active isotope, calcium-43, is a highly unreceptive probe. Using the sensitivity gains from dynamic nuclear polarization, not only could calcium-43 NMR spectra be obtained easily, but natural isotopic abundance 2D correlation experiments could be recorded for calcium-43 in short experimental time. This opens perspectives for the detailed study of interfaces in nanostructured materials of the highest biological interest as well as calcium-based nanosystems in general.

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

Kress, Joel David

The development and scale up of cost effective carbon capture processes is of paramount importance to enable the widespread deployment of these technologies to significantly reduce greenhouse gas emissions. The U.S. Department of Energy initiated the Carbon Capture Simulation Initiative (CCSI) in 2011 with the goal of developing a computational toolset that would enable industry to more effectively identify, design, scale up, operate, and optimize promising concepts. The first half of the presentation will introduce the CCSI Toolset consisting of basic data submodels, steady-state and dynamic process models, process optimization and uncertainty quantification tools, an advanced dynamic process control framework,more » and high-resolution filtered computationalfluid- dynamics (CFD) submodels. The second half of the presentation will describe a high-fidelity model of a mesoporous silica supported, polyethylenimine (PEI)-impregnated solid sorbent for CO 2 capture. The sorbent model includes a detailed treatment of transport and amine-CO 2- H 2O interactions based on quantum chemistry calculations. Using a Bayesian approach for uncertainty quantification, we calibrate the sorbent model to Thermogravimetric (TGA) data.« less

Rupture, waves and earthquakes.

PubMed

Uenishi, Koji

2017-01-01

Normally, an earthquake is considered as a phenomenon of wave energy radiation by rupture (fracture) of solid Earth. However, the physics of dynamic process around seismic sources, which may play a crucial role in the occurrence of earthquakes and generation of strong waves, has not been fully understood yet. Instead, much of former investigation in seismology evaluated earthquake characteristics in terms of kinematics that does not directly treat such dynamic aspects and usually excludes the influence of high-frequency wave components over 1 Hz. There are countless valuable research outcomes obtained through this kinematics-based approach, but "extraordinary" phenomena that are difficult to be explained by this conventional description have been found, for instance, on the occasion of the 1995 Hyogo-ken Nanbu, Japan, earthquake, and more detailed study on rupture and wave dynamics, namely, possible mechanical characteristics of (1) rupture development around seismic sources, (2) earthquake-induced structural failures and (3) wave interaction that connects rupture (1) and failures (2), would be indispensable.

Rupture, waves and earthquakes

PubMed Central

UENISHI, Koji

2017-01-01

Normally, an earthquake is considered as a phenomenon of wave energy radiation by rupture (fracture) of solid Earth. However, the physics of dynamic process around seismic sources, which may play a crucial role in the occurrence of earthquakes and generation of strong waves, has not been fully understood yet. Instead, much of former investigation in seismology evaluated earthquake characteristics in terms of kinematics that does not directly treat such dynamic aspects and usually excludes the influence of high-frequency wave components over 1 Hz. There are countless valuable research outcomes obtained through this kinematics-based approach, but “extraordinary” phenomena that are difficult to be explained by this conventional description have been found, for instance, on the occasion of the 1995 Hyogo-ken Nanbu, Japan, earthquake, and more detailed study on rupture and wave dynamics, namely, possible mechanical characteristics of (1) rupture development around seismic sources, (2) earthquake-induced structural failures and (3) wave interaction that connects rupture (1) and failures (2), would be indispensable. PMID:28077808

Demonstration of Efficient Core Heating of Magnetized Fast Ignition in FIREX project

NASA Astrophysics Data System (ADS)

Johzaki, Tomoyuki

2017-10-01

Extensive theoretical and experimental research in the FIREX ``I project over the past decade revealed that the large angular divergence of the laser generated electron beam is one of the most critical problems inhibiting efficient core heating in electron-driven fast ignition. To solve this problem, beam guiding using externally applied kilo-tesla class magnetic field was proposed, and its feasibility has recently been numerically demonstrated. In 2016, integrated experiments at ILE Osaka University demonstrated core heating efficiencies reaching > 5 % and heated core temperatures of 1.7 keV. In these experiments, a kilo-tesla class magnetic field was applied to a cone-attached Cu(II) oleate spherical solid target by using a laser-driven capacitor-coil. The target was then imploded by G-XII laser and heated by the PW-class LFEX laser. The heating efficiency was evaluated by measuring the number of Cu-K- α photons emitted. The heated core temperature was estimated by the X-ray intensity ratio of Cu Li-like and He-like emission lines. To understand the detailed dynamics of the core heating process, we carried out integrated simulations using the FI3 code system. Effects of magnetic fields on the implosion and electron beam transport, detailed core heating dynamics, and the resultant heating efficiency and core temperature will be presented. I will also discuss the prospect for an ignition-scale design of magnetized fast ignition using a solid ball target. This work is partially supported by JSPA KAKENHI Grant Number JP16H02245, JP26400532, JP15K21767, JP26400532, JP16K05638 and is performed with the support and the auspices of the NIFS Collaboration Research program (NIFS12KUGK057, NIFS15KUGK087).

CFD analysis of municipal solid waste combustion using detailed chemical kinetic modelling.

PubMed

Frank, Alex; Castaldi, Marco J

2014-08-01

Nitrogen oxides (NO x ) emissions from the combustion of municipal solid waste (MSW) in waste-to-energy (WtE) facilities are receiving renewed attention to reduce their output further. While NO x emissions are currently 60% below allowed limits, further reductions will decrease the air pollution control (APC) system burden and reduce consumption of NH3. This work combines the incorporation of the GRI 3.0 mechanism as a detailed chemical kinetic model (DCKM) into a custom three-dimensional (3D) computational fluid dynamics (CFD) model fully to understand the NO x chemistry in the above-bed burnout zones. Specifically, thermal, prompt and fuel NO formation mechanisms were evaluated for the system and a parametric study was utilized to determine the effect of varying fuel nitrogen conversion intermediates between HCN, NH3 and NO directly. Simulation results indicate that the fuel nitrogen mechanism accounts for 92% of the total NO produced in the system with thermal and prompt mechanisms accounting for the remaining 8%. Results also show a 5% variation in final NO concentration between HCN and NH3 inlet conditions, demonstrating that the fuel nitrogen intermediate assumed is not significant. Furthermore, the conversion ratio of fuel nitrogen to NO was 0.33, revealing that the majority of fuel nitrogen forms N2. © The Author(s) 2014.

Particle-based solid for nonsmooth multidomain dynamics

NASA Astrophysics Data System (ADS)

Nordberg, John; Servin, Martin

2018-04-01

A method for simulation of elastoplastic solids in multibody systems with nonsmooth and multidomain dynamics is developed. The solid is discretised into pseudo-particles using the meshfree moving least squares method for computing the strain tensor. The particle's strain and stress tensor variables are mapped to a compliant deformation constraint. The discretised solid model thus fit a unified framework for nonsmooth multidomain dynamics simulations including rigid multibodies with complex kinematic constraints such as articulation joints, unilateral contacts with dry friction, drivelines, and hydraulics. The nonsmooth formulation allows for impact impulses to propagate instantly between the rigid multibody and the solid. Plasticity is introduced through an associative perfectly plastic modified Drucker-Prager model. The elastic and plastic dynamics are verified for simple test systems, and the capability of simulating tracked terrain vehicles driving on a deformable terrain is demonstrated.

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.

The unifying role of dissipative action in the dynamic failure of solids

DOE PAGES

Grady, Dennis

2015-05-19

Dissipative action, the product of dissipation energy and transport time, is fundamental to the dynamic failure of solids. Invariance of the dissipative action underlies the fourth-power nature of structured shock waves observed in selected solid metals and compounds. Dynamic failure through shock compaction, tensile spall and adiabatic shear are also governed by a constancy of the dissipative action. This commonality underlying the various modes of dynamic failure is described and leads to deeper insights into failure of solids in the intense shock wave event. These insights are in turn leading to a better understanding of the shock deformation processes underlyingmore » the fourth-power law. Experimental result and material models encompassing the dynamic failure of solids are explored for the purpose of demonstrating commonalities leading to invariance of the dissipation action. As a result, calculations are extended to aluminum and uranium metals with the intent of predicting micro-scale energetics and spatial scales in the structured shock wave.« less

Utilization of the Recycle Reactor in Determining Kinetics of Gas-Solid Catalytic Reactions.

ERIC Educational Resources Information Center

Paspek, Stephen C.; And Others

1980-01-01

Describes a laboratory scale reactor that determines the kinetics of a gas-solid catalytic reaction. The external recycle reactor construction is detailed with accompanying diagrams. Experimental details, application of the reactor to CO oxidation kinetics, interphase gradients, and intraphase gradients are discussed. (CS)

Nanoscale hydrodynamics near solids

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

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.

How Does a Liquid Wet a Solid? Hydrodynamics of Dynamic Contact Angles

NASA Technical Reports Server (NTRS)

Rame, Enrique

2001-01-01

A contact line is defined at the intersection of a solid surface with the interface between two immiscible fluids. When one fluid displaces another immiscible fluid along a solid surface, the process is called dynamic wetting and a "moving" contact line (one whose position relative to the solid changes in time) often appears. The physics of dynamic wetting controls such natural and industrial processes as spraying of paints and insecticides, dishwashing, film formation and rupture in the eye and in the alveoli, application of coatings, printing, drying and imbibition of fibrous materials, oil recovery from porous rocks, and microfluidics.

Supersonic Localized Excitations Mediate Microscopic Dynamic Failure

NASA Astrophysics Data System (ADS)

Ghaffari, H. O.; Griffith, W. A.; Pec, M.

2017-12-01

A moving rupture front activates a fault patch by increasing stress above a threshold strength level. Subsequent failure yields fast slip which releases stored energy in the rock. A fraction of the released energy is radiated as seismic waves carrying information about the earthquake source. While this simplified model is widely accepted, the detailed evolution from the onset of dynamic failure to eventual re-equilibration is still poorly understood. To study dynamic failure of brittle solids we indented thin sheets of single mineral crystals and recorded the emitted ultrasound signals (high frequency analogues to seismic waves) using an array of 8 to 16 ultrasound probes. The simple geometry of the experiments allows us to unravel details of dynamic stress history of the laboratory earthquake sources. A universal pattern of failure is observed. First, stress increases over a short time period (1 - 2 µs), followed by rapid weakening (≈ 15 µs). Rapid weakening is followed by two distinct relaxation phases: a temporary quasi-steady state phase (10 µs) followed by a long-term relaxation phase (> 50 µs). We demonstrate that the dynamic stress history during failure is governed by formation and interaction of local non-dispersive excitations, or solitons. The formation and annihilation of solitons mediates the microscopic fast weakening phase, during which extreme acceleration and collision of solitons lead to non-Newtonian behavior and Lorentz contraction, i.e. shortening of solitons' characteristic length. Interestingly, a soliton can propagate as fast as 37 km/s, much faster than the p-wave velocity, implying that a fraction of the energy transmits through soliton excitations. The quasi-steady state phase delays the long-term ageing of the damaged crystal, implying a potentially weaker material. Our results open new horizons for understanding the complexity of earthquake sources, and, more generally, non-equilibrium relaxation of many body systems.

Rheology of the Cu-H2O nanofluid in porous channel with heat transfer: Multiple solutions

NASA Astrophysics Data System (ADS)

Raza, J.; Rohni, A. M.; Omar, Z.; Awais, M.

2017-02-01

Dynamics of nanofluid comprising a base fluid (water) with copper (Cu) nanoparticles have been considered in channel with porous walls under magnetic field influence. The channel walls are considered to be permeable in order to analyze the wall mass transfer phenomenon. Relevant mathematical modelling has been performed and the derived PDEs are converted into coupled nonlinear ODEs by using suitable transformations. Computations have been made numerically by employing the shooting technique. It is noted that multiple solutions occur for the variation of suction Reynolds number, solid volume fraction and magnetic parameters which are interpreted in detail.

An alternative to unstructured grids for computing gas dynamic flows around arbitrarily complex two-dimensional bodies

NASA Technical Reports Server (NTRS)

Quirk, James J.

1992-01-01

In this paper we describe an approach for dealing with arbitrary complex, two dimensional geometries, the so-called cartesian boundary method. Conceptually, the cartesian boundary method is quite simple. Solid bodies blank out areas of a background, cartesian mesh, and the resultant cut cells are singled out for special attention. However, there are several obstacles that must be overcome in order to achieve a practical scheme. We present a general strategy that overcomes these obstacles, together with some details of our successful conversion of an adaptive mesh algorithm from a body-fitted code to a cartesian boundary code.

Impact dynamics of particle-coated droplets

NASA Astrophysics Data System (ADS)

Supakar, T.; Kumar, A.; Marston, J. O.

2017-01-01

We present findings from an experimental study of the impact of liquid marbles onto solid surfaces. Using dual-view high-speed imaging, we reveal details of the impact dynamics previously not reported. During the spreading stage it is observed that particles at the surface flow rapidly to the periphery of the drop, i.e., the lamella. We characterize the spreading with the maximum spread diameter, comparing to impacts of pure liquid droplets. The principal result is a power-law scaling for the normalized maximum spread in terms of the impact Weber number, Dmax/D0˜Weα , with α ≈1 /3 . However, the best description of the spreading is obtained by considering a total energy balance, in a similar fashion to Pasandideh-Fard et al. [Phys. Fluids 8, 650 (1996)], 10.1063/1.868850. By using hydrophilic target surfaces, the marble integrity is lost even for moderate impact speeds as the particles at the surface separate and allow liquid-solid contact to occur. Remarkably, however, we observe no significant difference in the maximum spread between hydrophobic and hydrophilic targets, which is rationalized by the presence of the particles. Finally, for the finest particles used, we observe the formation of nonspherical arrested shapes after retraction and rebound from hydrophobic surfaces, which is quantified by a circularity measurement of the side profiles.

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy.

PubMed

Guo, Jing; You, Sifan; Wang, Zhichang; Peng, Jinbo; Ma, Runze; Jiang, Ying

2018-05-27

Water/solid interfaces are ubiquitous and play a key role in many environmental, biophysical, and technological processes. Resolving the internal structure and probing the hydrogen-bond (H-bond) dynamics of the water molecules adsorbed on solid surfaces are fundamental issues of water science, which remains a great challenge owing to the light mass and small size of hydrogen. Scanning tunneling microscopy (STM) is a promising tool for attacking these problems, thanks to its capabilities of sub-Ångström spatial resolution, single-bond vibrational sensitivity, and atomic/molecular manipulation. The designed experimental system consists of a Cl-terminated tip and a sample fabricated by dosing water molecules in situ onto the Au(111)-supported NaCl(001) surfaces. The insulating NaCl films electronically decouple the water from the metal substrates, so the intrinsic frontier orbitals of water molecules are preserved. The Cl-tip facilitates the manipulation of the single water molecules, as well as gating the orbitals of water to the proximity of Fermi level (EF) via tip-water coupling. This paper outlines the detailed methods of submolecular resolution imaging, molecular/atomic manipulation, and single-bond vibrational spectroscopy of interfacial water. These studies open up a new route for investigating the H-bonded systems at the atomic scale.

The effect of crystallinity on cell growth in semi-crystalline microcellular foams by solid-state process: modeling and numerical simulation

NASA Astrophysics Data System (ADS)

Rezvanpanah, Elham; Ghaffarian Anbaran, S. Reza

2017-11-01

This study establishes a model and simulation scheme to describe the effect of crystallinity as one of the most effective parameters on cell growth phenomena in a solid batch foaming process. The governing model of cell growth dynamics, based on the well-known ‘Cell model’, is attained in details. To include the effect of crystallinity in the model, the properties of the polymer/gas mixtures (i.e. solubility, diffusivity, surface tension and viscosity) are estimated by modifying relations to consider the effect of crystallinity. A finite element-finite difference (FEFD) method is employed to solve the highly nonlinear and coupled equations of cell growth dynamics. The proposed simulation is able to evaluate all properties of the system at the given process condition and uses them to calculate the cell size, pressure and gas concentration gradient with time. A high-density polyethylene/nitrogen (HDPE/N2) system is used herein as a case study. Comparing the simulation results with the others works and experimental results verify the accuracy of the simulation scheme. The cell growth is a complicated combination of several phenomena. This study attempted to reach a better understanding of cell growth trend, driving and retarding forces and the effect of crystallinity on them.

Detail view of an Aft Skirt being prepared for mating ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

Detail view of an Aft Skirt being prepared for mating with sub assemblies in the Solid Rocket Booster (SRB) Assembly and Refurbishment Facility at Kennedy Space Center. This detail is showing the four Aft Booster Separation Motors. The Separation Motors burn for one second to ensure the SRBs drift away from the External Tank and Orbiter at separation. - Space Transportation System, Solid Rocket Boosters, Lyndon B. Johnson Space Center, 2101 NASA Parkway, Houston, Harris County, TX

Haptics-based dynamic implicit solid modeling.

PubMed

Hua, Jing; Qin, Hong

2004-01-01

This paper systematically presents a novel, interactive solid modeling framework, Haptics-based Dynamic Implicit Solid Modeling, which is founded upon volumetric implicit functions and powerful physics-based modeling. In particular, we augment our modeling framework with a haptic mechanism in order to take advantage of additional realism associated with a 3D haptic interface. Our dynamic implicit solids are semi-algebraic sets of volumetric implicit functions and are governed by the principles of dynamics, hence responding to sculpting forces in a natural and predictable manner. In order to directly manipulate existing volumetric data sets as well as point clouds, we develop a hierarchical fitting algorithm to reconstruct and represent discrete data sets using our continuous implicit functions, which permit users to further design and edit those existing 3D models in real-time using a large variety of haptic and geometric toolkits, and visualize their interactive deformation at arbitrary resolution. The additional geometric and physical constraints afford more sophisticated control of the dynamic implicit solids. The versatility of our dynamic implicit modeling enables the user to easily modify both the geometry and the topology of modeled objects, while the inherent physical properties can offer an intuitive haptic interface for direct manipulation with force feedback.

Glenn-HT: The NASA Glenn Research Center General Multi-Block Navier-Stokes Heat Transfer Code

NASA Technical Reports Server (NTRS)

Gaugler, Raymond E.; Lee, Chi-Miag (Technical Monitor)

2001-01-01

For the last several years, Glenn-HT, a three-dimensional (3D) Computational Fluid Dynamics (CFD) computer code for the analysis of gas turbine flow and convective heat transfer has been evolving at the NASA Glenn Research Center. The code is unique in the ability to give a highly detailed representation of the flow field very close to solid surfaces in order to get accurate representation of fluid heat transfer and viscous shear stresses. The code has been validated and used extensively for both internal cooling passage flow and for hot gas path flows, including detailed film cooling calculations and complex tip clearance gap flow and heat transfer. In its current form, this code has a multiblock grid capability and has been validated for a number of turbine configurations. The code has been developed and used primarily as a research tool, but it can be useful for detailed design analysis. In this paper, the code is described and examples of its validation and use for complex flow calculations are presented, emphasizing the applicability to turbomachinery for space launch vehicle propulsion systems.

LeRC-HT: NASA Lewis Research Center General Multiblock Navier-Stokes Heat Transfer Code Developed

NASA Technical Reports Server (NTRS)

Heidmann, James D.; Gaugler, Raymond E.

1999-01-01

For the last several years, LeRC-HT, a three-dimensional computational fluid dynamics (CFD) computer code for analyzing gas turbine flow and convective heat transfer, has been evolving at the NASA Lewis Research Center. The code is unique in its ability to give a highly detailed representation of the flow field very close to solid surfaces. This is necessary for an accurate representation of fluid heat transfer and viscous shear stresses. The code has been used extensively for both internal cooling passage flows and hot gas path flows--including detailed film cooling calculations, complex tip-clearance gap flows, and heat transfer. In its current form, this code has a multiblock grid capability and has been validated for a number of turbine configurations. The code has been developed and used primarily as a research tool (at least 35 technical papers have been published relative to the code and its application), but it should be useful for detailed design analysis. We now plan to make this code available to selected users for further evaluation.

Glenn-HT: The NASA Glenn Research Center General Multi-Block Navier-Stokes Heat Transfer Code

NASA Technical Reports Server (NTRS)

Gaugfer, Raymond E.

2002-01-01

For the last several years, Glenn-HT, a three-dimensional (3D) Computational Fluid Dynamics (CFD) computer code for the analysis of gas turbine flow and convective heat transfer has been evolving at the NASA Glenn Research Center. The code is unique in the ability to give a highly detailed representation of the flow field very close to solid surfaces in order to get accurate representation of fluid heat transfer and viscous shear stresses. The code has been validated and used extensively for both internal cooling passage flow and for hot gas path flows, including detailed film cooling calculations and complex tip clearance gap flow and heat transfer. In its current form, this code has a multiblock grid capability and has been validated for a number of turbine configurations. The code has been developed and used primarily as a research tool, but it can be useful for detailed design analysis. In this presentation, the code is described and examples of its validation and use for complex flow calculations are presented, emphasizing the applicability to turbomachinery.

Glenn-HT: The NASA Glenn Research Center General Multi-Block Navier Stokes Heat Transfer Code

NASA Technical Reports Server (NTRS)

Gaugler, Raymond E.

2002-01-01

For the last several years, Glenn-HT, a three-dimensional (3D) Computational Fluid Dynamics (CFD) computer code for the analysis of gas turbine flow and convective heat transfer has been evolving at the NASA Glenn Research Center. The code is unique in the ability to give a highly detailed representation of the flow field very close to solid surfaces in order to get accurate representation of fluid beat transfer and viscous shear stresses. The code has been validated and used extensively for both internal cooling passage flow and for hot gas path flows, including detailed film cooling calculations and complex tip clearance gap flow and heat transfer. In its current form, this code has a multiblock grid capability and has been validated for a number of turbine configurations. The code has been developed and used primarily as a research tool, but it can be useful for detailed design analysis. In this presentation, the code is described and examples of its validation and use for complex flow calculations are presented, emphasizing the applicability to turbomachinery.

Dynamic nuclear polarization methods in solids and solutions to explore membrane proteins and membrane systems.

PubMed

Cheng, Chi-Yuan; Han, Songi

2013-01-01

Membrane proteins regulate vital cellular processes, including signaling, ion transport, and vesicular trafficking. Obtaining experimental access to their structures, conformational fluctuations, orientations, locations, and hydration in membrane environments, as well as the lipid membrane properties, is critical to understanding their functions. Dynamic nuclear polarization (DNP) of frozen solids can dramatically boost the sensitivity of current solid-state nuclear magnetic resonance tools to enhance access to membrane protein structures in native membrane environments. Overhauser DNP in the solution state can map out the local and site-specific hydration dynamics landscape of membrane proteins and lipid membranes, critically complementing the structural and dynamics information obtained by electron paramagnetic resonance spectroscopy. Here, we provide an overview of how DNP methods in solids and solutions can significantly increase our understanding of membrane protein structures, dynamics, functions, and hydration in complex biological membrane environments.

Study of silicon crystal surface formation based on molecular dynamics simulation results

NASA Astrophysics Data System (ADS)

Barinovs, G.; Sabanskis, A.; Muiznieks, A.

2014-04-01

The equilibrium shape of <110>-oriented single crystal silicon nanowire, 8 nm in cross-section, was found from molecular dynamics simulations using LAMMPS molecular dynamics package. The calculated shape agrees well to the shape predicted from experimental observations of nanocavities in silicon crystals. By parametrization of the shape and scaling to a known value of {111} surface energy, Wulff form for solid-vapor interface was obtained. The Wulff form for solid-liquid interface was constructed using the same model of the shape as for the solid-vapor interface. The parameters describing solid-liquid interface shape were found using values of surface energies in low-index directions known from published molecular dynamics simulations. Using an experimental value of the liquid-vapor interface energy for silicon and graphical solution of Herring's equation, we constructed angular diagram showing relative equilibrium orientation of solid-liquid, liquid-vapor and solid-vapor interfaces at the triple phase line. The diagram gives quantitative predictions about growth angles for different growth directions and formation of facets on the solid-liquid and solid-vapor interfaces. The diagram can be used to describe growth ridges appearing on the crystal surface grown from a melt. Qualitative comparison to the ridges of a Float zone silicon crystal cone is given.

Electronic structure and lattice dynamics of few-layer InSe

NASA Astrophysics Data System (ADS)

Webster, Lucas; Yan, Jia-An

Studies of Group-III monochalcogenides (MX, M = Ga and In, X = S, Se, and Te) have revealed their great potentials in many optoelectronic applications, including solar energy conversion, fabrication of memory devices and solid-state batteries. Among these semiconductors, indium selenide (InSe) has attracted particular attention due to its narrower direct bandgap, which makes it suitable for photovoltaic conversion. In this work, using first-principles calculations, we present a detailed study of the energetics, atomic structures, electronic structures, and lattice dynamics of InSe layers down to two-dimensional limit, namely, monolayer InSe and bilayer InSe with various stacking geometry. Calculations using various exchange-correlation functionals and pseudopotentials are tested and compared with experimental data. The dependence of the Raman spectra on the stacking geometry and the laser polarization will also be discussed. This work is supported by the SET Grant of the Fisher College of Science and Mathematics (FCSM) at the Towson University.

Proton deflectometry of laser-driven relativistic electron jet from thin foil target

NASA Astrophysics Data System (ADS)

Huang, Chengkun; Palaniyappan, S.; Gautier, D. C.; Johnson, R. P.; Shimada, T.; Fernandez, J. C.; Tsung, F. S.; Mori, W. B.

2017-10-01

Near critical density relativistic electron jets from laser solid interaction carry currents approaching the Alfvén-limit and tens of kilo-Tesla magnetic fields. Such jets are often found in kinetic simulations with low areal density targets, but have not been confirmed experimentally. They may be used for X/gamma-ray generation and is also important for the understanding of post-transparency plasma dynamics. With a short-pulse probe beam at the Trident laser facility, we employed proton deflectometry to infer the jet's properties, structure and the long-time dynamics. We develop corresponding GEANT4 simulation model of the proton deflectometry, with input from the kinetic PIC simulations in 2D and quasi-3D geometry, to compare with the experimental radiography images. Detail comparison of the experimental and simulation features in the deflectometry will be discussed. Work supported by the LDRD program at LANL.

Dislocation dynamics in non-convex domains using finite elements with embedded discontinuities

NASA Astrophysics Data System (ADS)

Romero, Ignacio; Segurado, Javier; LLorca, Javier

2008-04-01

The standard strategy developed by Van der Giessen and Needleman (1995 Modelling Simul. Mater. Sci. Eng. 3 689) to simulate dislocation dynamics in two-dimensional finite domains was modified to account for the effect of dislocations leaving the crystal through a free surface in the case of arbitrary non-convex domains. The new approach incorporates the displacement jumps across the slip segments of the dislocations that have exited the crystal within the finite element analysis carried out to compute the image stresses on the dislocations due to the finite boundaries. This is done in a simple computationally efficient way by embedding the discontinuities in the finite element solution, a strategy often used in the numerical simulation of crack propagation in solids. Two academic examples are presented to validate and demonstrate the extended model and its implementation within a finite element program is detailed in the appendix.

NASA geometry data exchange specification for computational fluid dynamics (NASA IGES)

NASA Technical Reports Server (NTRS)

Blake, Matthew W.; Kerr, Patricia A.; Thorp, Scott A.; Jou, Jin J.

1994-01-01

This document specifies a subset of an existing product data exchange specification that is widely used in industry and government. The existing document is called the Initial Graphics Exchange Specification. This document, a subset of IGES, is intended for engineers analyzing product performance using tools such as computational fluid dynamics (CFD) software. This document specifies how to define mathematically and exchange the geometric model of an object. The geometry is represented utilizing nonuniform rational B-splines (NURBS) curves and surfaces. Only surface models are represented; no solid model representation is included. This specification does not include most of the other types of product information available in IGES (e.g., no material properties or surface finish properties) and does not provide all the specific file format details of IGES. The data exchange protocol specified in this document is fully conforming to the American National Standard (ANSI) IGES 5.2.

Theoretical study of optical pump process in solid gain medium based on four-energy-level model

NASA Astrophysics Data System (ADS)

Ma, Yongjun; Fan, Zhongwei; Zhang, Bin; Yu, Jin; Zhang, Hongbo

2018-04-01

A semiclassical algorithm is explored to a four-energy level model, aiming to find out the factors that affect the dynamics behavior during the pump process. The impacts of pump intensity Ω p , non-radiative transition rate γ 43 and decay rate of electric dipole δ 14 are discussed in detail. The calculation results show that large γ 43, small δ 14, and strong pumping Ω p are beneficial to the establishing of population inversion. Under strong pumping conditions, the entire pump process can be divided into four different phases, tentatively named far-from-equilibrium process, Rabi oscillation process, quasi dynamic equilibrium process and ‘equilibrium’ process. The Rabi oscillation can slow the pumping process and cause some instability. Moreover, the duration of the entire process is negatively related to Ω p and γ 43 whereas positively related to δ 14.

LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation

NASA Astrophysics Data System (ADS)

Barnes, Brian C.; Leiter, Kenneth W.; Becker, Richard; Knap, Jaroslaw; Brennan, John K.

2017-07-01

We describe the development, accuracy, and efficiency of an automation package for molecular simulation, the large-scale atomic/molecular massively parallel simulator (LAMMPS) integrated materials engine (LIME). Heuristics and algorithms employed for equation of state (EOS) calculation using a particle-based model of a molecular crystal, hexahydro-1,3,5-trinitro-s-triazine (RDX), are described in detail. The simulation method for the particle-based model is energy-conserving dissipative particle dynamics, but the techniques used in LIME are generally applicable to molecular dynamics simulations with a variety of particle-based models. The newly created tool set is tested through use of its EOS data in plate impact and Taylor anvil impact continuum simulations of solid RDX. The coarse-grain model results from LIME provide an approach to bridge the scales from atomistic simulations to continuum simulations.

Structural properties of atactic polystyrene adsorbed onto solid surfaces.

PubMed

Tatek, Yergou B; Tsige, Mesfin

2011-11-07

In the present work, we are studying the local conformation of chains in a thin film of polystyrene adsorbed on a solid substrate by using atomistically detailed simulations. The simulations are carried out by using the readily available and massively parallel molecular dynamics code known as LAMMPS. In particular, a special emphasis is given to the density and orientation of side chains (which consist of phenyl groups and methylene units) at solid/polymer and polymer/vacuum interfaces. Three types of substrates were used in our study: α-quartz, graphite, and amorphous silica. Our investigation was restricted to atactic polystyrene. Our results show that the density and structural properties of side chains depend on the type of surface. An excess of phenyl rings is observed near the α-quartz substrate while the film adsorbed on graphite is depleted in C(6)H(5). Moreover, the orientation of the rings and methylene units on the substrate/film interface show a strong dependence on the type of the substrate, while the rings at the film/vacuum interface show a marked tendency to point outward, away from the film. The results we obtained are in a large part in good agreement with previous experimental and simulation results.

Broadband cross-polarization-based heteronuclear dipolar recoupling for structural and dynamic NMR studies of rigid and soft solids

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

Kharkov, B. B.; Chizhik, V. I.; Dvinskikh, S. V., E-mail: sergeid@kth.se

2016-01-21

Dipolar recoupling is an essential part of current solid-state NMR methodology for probing atomic-resolution structure and dynamics in solids and soft matter. Recently described magic-echo amplitude- and phase-modulated cross-polarization heteronuclear recoupling strategy aims at efficient and robust recoupling in the entire range of coupling constants both in rigid and highly dynamic molecules. In the present study, the properties of this recoupling technique are investigated by theoretical analysis, spin-dynamics simulation, and experimentally. The resonance conditions and the efficiency of suppressing the rf field errors are examined and compared to those for other recoupling sequences based on similar principles. The experimental datamore » obtained in a variety of rigid and soft solids illustrate the scope of the method and corroborate the results of analytical and numerical calculations. The technique benefits from the dipolar resolution over a wider range of coupling constants compared to that in other state-of-the-art methods and thus is advantageous in studies of complex solids with a broad range of dynamic processes and molecular mobility degrees.« less

Perspective: THz-driven nuclear dynamics from solids to molecules

PubMed Central

Hamm, Peter; Meuwly, Markus; Johnson, Steve L.; Beaud, Paul; Staub, Urs

2017-01-01

Recent years have seen dramatic developments in the technology of intense pulsed light sources in the THz frequency range. Since many dipole-active excitations in solids and molecules also lie in this range, there is now a tremendous potential to use these light sources to study linear and nonlinear dynamics in such systems. While several experimental investigations of THz-driven dynamics in solid-state systems have demonstrated a variety of interesting linear and nonlinear phenomena, comparatively few efforts have been made to drive analogous dynamics in molecular systems. In the present Perspective article, we discuss the similarities and differences between THz-driven dynamics in solid-state and molecular systems on both conceptual and practical levels. We also discuss the experimental parameters needed for these types of experiments and thereby provide design criteria for a further development of this new research branch. Finally, we present a few recent examples to illustrate the rich physics that may be learned from nonlinear THz excitations of phonons in solids as well as inter-molecular vibrations in liquid and gas-phase systems. PMID:29308420

Perspective: THz-driven nuclear dynamics from solids to molecules.

PubMed

Hamm, Peter; Meuwly, Markus; Johnson, Steve L; Beaud, Paul; Staub, Urs

2017-11-01

Recent years have seen dramatic developments in the technology of intense pulsed light sources in the THz frequency range. Since many dipole-active excitations in solids and molecules also lie in this range, there is now a tremendous potential to use these light sources to study linear and nonlinear dynamics in such systems. While several experimental investigations of THz-driven dynamics in solid-state systems have demonstrated a variety of interesting linear and nonlinear phenomena, comparatively few efforts have been made to drive analogous dynamics in molecular systems. In the present Perspective article, we discuss the similarities and differences between THz-driven dynamics in solid-state and molecular systems on both conceptual and practical levels. We also discuss the experimental parameters needed for these types of experiments and thereby provide design criteria for a further development of this new research branch. Finally, we present a few recent examples to illustrate the rich physics that may be learned from nonlinear THz excitations of phonons in solids as well as inter-molecular vibrations in liquid and gas-phase systems.

Effects of Gas-Phase Radiation and Detailed Kinetics on the Burning and Extinction of a Solid Fuel

NASA Technical Reports Server (NTRS)

Rhatigan, Jennifer L.

2001-01-01

This is the first attempt to analyze both radiation and detailed kinetics on the burning and extinction of a solid fuel in a stagnation-point diffusion flame. We present a detailed and comparatively accurate computational model of a solid fuel flame along with a quantitative study of the kinetics mechanism, radiation interactions, and the extinction limits of the flame. A detailed kinetics model for the burning of solid trioxane (a trimer of formaldehyde) is coupled with a narrowband radiation model, with carbon dioxide, carbon monoxide, and water vapor as the gas-phase participating media. The solution of the solid trioxane diffusion flame over the flammable regime is presented in some detail, as this is the first solution of a heterogeneous trioxane flame. We identify high-temperature and low-temperature reaction paths for the heterogeneous trioxane flame. We then compare the adiabatic solution to solutions that include Surface radiation only and gas-phase and surface radiation using a black surface model. The analysis includes discussion of detailed flame chemistry over the flammable regime and, in particular, at the low stretch extinction limit. We emphasize the low stretch regime of the radiatively participating flame, since this is the region representative of microgravity flames. When only surface radiation is included, two extinction limits exist (the blow-off limit, and the low stretch radiative limit), and the burning rate and maximum flame temperatures are lower, as expected. With the inclusion of surface and gas-phase radiation, results show that, while flame temperatures are lower, the burning rate of the trioxane diffusion flame may actually increase at low stretch rate due to radiative feedback from the flame to the surface.

High-Performance First-Principles Molecular Dynamics for Predictive Theory and Modeling

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

Gygi, Francois; Galli, Giulia; Schwegler, Eric

This project focused on developing high-performance software tools for First-Principles Molecular Dynamics (FPMD) simulations, and applying them in investigations of materials relevant to energy conversion processes. FPMD is an atomistic simulation method that combines a quantum-mechanical description of electronic structure with the statistical description provided by molecular dynamics (MD) simulations. This reliance on fundamental principles allows FPMD simulations to provide a consistent description of structural, dynamical and electronic properties of a material. This is particularly useful in systems for which reliable empirical models are lacking. FPMD simulations are increasingly used as a predictive tool for applications such as batteries, solarmore » energy conversion, light-emitting devices, electro-chemical energy conversion devices and other materials. During the course of the project, several new features were developed and added to the open-source Qbox FPMD code. The code was further optimized for scalable operation of large-scale, Leadership-Class DOE computers. When combined with Many-Body Perturbation Theory (MBPT) calculations, this infrastructure was used to investigate structural and electronic properties of liquid water, ice, aqueous solutions, nanoparticles and solid-liquid interfaces. Computing both ionic trajectories and electronic structure in a consistent manner enabled the simulation of several spectroscopic properties, such as Raman spectra, infrared spectra, and sum-frequency generation spectra. The accuracy of the approximations used allowed for direct comparisons of results with experimental data such as optical spectra, X-ray and neutron diffraction spectra. The software infrastructure developed in this project, as applied to various investigations of solids, liquids and interfaces, demonstrates that FPMD simulations can provide a detailed, atomic-scale picture of structural, vibrational and electronic properties of complex systems relevant to energy conversion devices.« less

Viscoelastic propellant effects on Space Shuttle Dynamics

NASA Technical Reports Server (NTRS)

Bugg, F.

1981-01-01

The program of solid propellant research performed in support of the space shuttle dynamics modeling effort is described. Stiffness, damping, and compressibility of the propellant and the effects of many variables on these properties are discussed. The relationship between the propellant and solid rocket booster dynamics during liftoff and boost flight conditions and the effects of booster vibration and propellant stiffness on free free solid rocket booster modes are described. Coupled modes of the shuttle system and the effect of propellant stiffness on the interfaces of the booster and the external tank are described. A finite shell model of the solid rocket booster was developed.

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

Internal Flow Analysis of Large L/D Solid Rocket Motors

NASA Technical Reports Server (NTRS)

Laubacher, Brian A.

2000-01-01

Traditionally, Solid Rocket Motor (SRM) internal ballistic performance has been analyzed and predicted with either zero-dimensional (volume filling) codes or one-dimensional ballistics codes. One dimensional simulation of SRM performance is only necessary for ignition modeling, or for motors that have large length to port diameter ratios which exhibit an axial "pressure drop" during the early burn times. This type of prediction works quite well for many types of motors, however, when motor aspect ratios get large, and port to throat ratios get closer to one, two dimensional effects can become significant. The initial propellant grain configuration for the Space Shuttle Reusable Solid Rocket Motor (RSRM) was analyzed with 2-D, steady, axi-symmetric computational fluid dynamics (CFD). The results of the CFD analysis show that the steady-state performance prediction at the initial burn geometry, in general, agrees well with 1-D transient prediction results at an early time, however, significant features of the 2-D flow are captured with the CFD results that would otherwise go unnoticed. Capturing these subtle differences gives a greater confidence to modeling accuracy, and additional insight with which to model secondary internal flow effects like erosive burning. Detailed analysis of the 2-D flowfield has led to the discovery of its hidden 1-D isentropic behavior, and provided the means for a thorough and simplified understanding of internal solid rocket motor flow. Performance parameters such as nozzle stagnation pressure, static pressure drop, characteristic velocity, thrust and specific impulse are discussed in detail and compared for different modeling and prediction methods. The predicted performance using both the 1-D codes and the CFD results are compared with measured data obtained from static tests of the RSRM. The differences and limitations of predictions using ID and 2-D flow fields are discussed and some suggestions for the design of large L/D motors and more critically, motors with port to throat ratios near one, are covered.

Finite Element Simulation of a Space Shuttle Solid Rocket Booster Aft Skirt Splashdown Using an Arbitrary Lagrangian-Eulerian Approach

NASA Astrophysics Data System (ADS)

Melis, Matthew E.

2003-01-01

Explicit finite element techniques employing an Arbitrary Lagrangian-Eulerian (ALE) methodology, within the transient dynamic code LS-DYNA, are used to predict splashdown loads on a proposed replacement/upgrade of the hydrazine tanks on the thrust vector control system housed within the aft skirt of a Space Shuttle Solid Rocket Booster. Two preliminary studies are performed prior to the full aft skirt analysis: An analysis of the proposed tank impacting water without supporting aft skirt structure, and an analysis of space capsule water drop tests conducted at NASA's Langley Research Center. Results from the preliminary studies provide confidence that useful predictions can be made by applying the ALE methodology to a detailed analysis of a 26-degree section of the skirt with proposed tank attached. Results for all three studies are presented and compared to limited experimental data. The challenges of using the LS-DYNA ALE capability for this type of analysis are discussed.

Frontal Polymerization in Microgravity: Bubble Behavior and Convection on the KC-135 Aircraft

NASA Technical Reports Server (NTRS)

Pojman, John A.; Ainsworth, William; Chekanov, Yuri; Masere, Jonathan; Volpert, Vitaly; Dumont, Thierry; Wilke, Hermann

2001-01-01

Frontal polymerization is a mode of converting monomer into polymer via a localized exothermic reaction zone that propagates through the coupling of thermal diffusion and Arrhenius reaction kinetics. Frontal polymerization was discovered in Russia by Chechilo and Enikolopyan in 1972. The macrokinetics and dynamics of frontal polymerization have been examined in detail and applications for materials synthesis considered. Large temperature and concentration gradients that occur in the front lead to large density gradients. A schematic is presented for a liquid monomer, usually a monoacrylate, being converted to a liquid (thermoplastic) polymer. The velocity can be controlled by the initiator concentration but is on the order of a cm/min. If the liquid monomer is multifunctional, then a solid (thermoset) polymer is formed. Convection can occur with all types of monomers if the front propagates up a tube. Bowden et al. studied liquid/solid systems. McCaughey et al. studied liquid polymer systems. Descending fronts in thermoplastic systems are also susceptible to the Rayleigh-Taylor instability.

Fluid-dynamically coupled solid propellant combustion instability - cold flow simulation

NASA Astrophysics Data System (ADS)

Ben-Reuven, M.

1983-10-01

The near-wall processes in an injected, axisymmetric, viscous flow is examined. Solid propellant rocket instability, in which cold flow simulation is evaluated as a tool to elucidate possible instability driving mechanisms is studied. One such prominent mechanism seems to be visco-acoustic coupling. The formulation is presented in terms of a singular boundary layer problem, with detail (up to second order) given only to the near wall region. The injection Reynolds number is assumed large, and its inverse square root serves as an appropriate small perturbation quantity. The injected Mach number is also small, and taken of the same order as the aforesaid small quantity. The radial-dependence of the inner solutions up to second order is solved, in polynominal form. This leaves the (x,t) dependence to much simpler partial differential equations. Particular results demonstrate the existence of a first order pressure perturbation, which arises due to the dissipative near wall processes. This pressure and the associated viscous friction coefficient are shown to agree very well with experimental injected flow data.

Numerical simulation of a full-loop circulating fluidized bed under different operating conditions

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

Xu, Yupeng; Musser, Jordan M.; Li, Tingwen

Both experimental and computational studies of the fluidization of high-density polyethylene (HDPE) particles in a small-scale full-loop circulating fluidized bed are conducted. Experimental measurements of pressure drop are taken at different locations along the bed. The solids circulation rate is measured with an advanced Particle Image Velocimetry (PIV) technique. The bed height of the quasi-static region in the standpipe is also measured. Comparative numerical simulations are performed with a Computational Fluid Dynamics solver utilizing a Discrete Element Method (CFD-DEM). This paper reports a detailed and direct comparison between CFD-DEM results and experimental data for realistic gas-solid fluidization in a full-loopmore » circulating fluidized bed system. The comparison reveals good agreement with respect to system component pressure drop and inventory height in the standpipe. In addition, the effect of different drag laws applied within the CFD simulation is examined and compared with experimental results.« less

Finite Element Simulation of a Space Shuttle Solid Rocket Booster Aft Skirt Splashdown Using an Arbitrary Lagrangian-eulerian Approach

NASA Technical Reports Server (NTRS)

Melis, Matthew E.

2003-01-01

Explicit finite element techniques employing an Arbitrary Lagrangian-Eulerian (ALE) methodology, within the transient dynamic code LS-DYNA, are used to predict splashdown loads on a proposed replacement/upgrade of the hydrazine tanks on the thrust vector control system housed within the aft skirt of a Space Shuttle Solid Rocket Booster. Two preliminary studies are performed prior to the full aft skirt analysis: An analysis of the proposed tank impacting water without supporting aft skirt structure, and an analysis of space capsule water drop tests conducted at NASA's Langley Research Center. Results from the preliminary studies provide confidence that useful predictions can be made by applying the ALE methodology to a detailed analysis of a 26-degree section of the skirt with proposed tank attached. Results for all three studies are presented and compared to limited experimental data. The challenges of using the LS-DYNA ALE capability for this type of analysis are discussed.

Experiment Automation with a Robot Arm using the Liquids Reflectometer Instrument at the Spallation Neutron Source

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

Zolnierczuk, Piotr A; Vacaliuc, Bogdan; Sundaram, Madhan

The Liquids Reflectometer instrument installed at the Spallation Neutron Source (SNS) enables observations of chemical kinetics, solid-state reactions and phase-transitions of thin film materials at both solid and liquid surfaces. Effective measurement of these behaviors requires each sample to be calibrated dynamically using the neutron beam and the data acquisition system in a feedback loop. Since the SNS is an intense neutron source, the time needed to perform the measurement can be the same as the alignment process, leading to a labor-intensive operation that is exhausting to users. An update to the instrument control system, completed in March 2013, implementedmore » the key features of automated sample alignment and robot-driven sample management, allowing for unattended operation over extended periods, lasting as long as 20 hours. We present a case study of the effort, detailing the mechanical, electrical and software modifications that were made as well as the lessons learned during the integration, verification and testing process.« less

A transferable force field for CdS-CdSe-PbS-PbSe solid systems

NASA Astrophysics Data System (ADS)

Fan, Zhaochuan; Koster, Rik S.; Wang, Shuaiwei; Fang, Changming; Yalcin, Anil O.; Tichelaar, Frans D.; Zandbergen, Henny W.; van Huis, Marijn A.; Vlugt, Thijs J. H.

2014-12-01

A transferable force field for the PbSe-CdSe solid system using the partially charged rigid ion model has been successfully developed and was used to study the cation exchange in PbSe-CdSe heteronanocrystals [A. O. Yalcin et al., "Atomic resolution monitoring of cation exchange in CdSe-PbSe heteronanocrystals during epitaxial solid-solid-vapor growth," Nano Lett. 14, 3661-3667 (2014)]. In this work, we extend this force field by including another two important binary semiconductors, PbS and CdS, and provide detailed information on the validation of this force field. The parameterization combines Bader charge analysis, empirical fitting, and ab initio energy surface fitting. When compared with experimental data and density functional theory calculations, it is shown that a wide range of physical properties of bulk PbS, PbSe, CdS, CdSe, and their mixed phases can be accurately reproduced using this force field. The choice of functional forms and parameterization strategy is demonstrated to be rational and effective. This transferable force field can be used in various studies on II-VI and IV-VI semiconductor materials consisting of CdS, CdSe, PbS, and PbSe. Here, we demonstrate the applicability of the force field model by molecular dynamics simulations whereby transformations are initiated by cation exchange.

Solid State Energy Conversion Alliance Delphi SOFC

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

Steven Shaffer; Gary Blake; Sean Kelly

2006-12-31

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

Simultaneous measurement of temperature and emissivity of lunar regolith simulant using dual-channel millimeter-wave radiometry

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

McCloy, J. S.; Sundaram, S. K.; Matyas, J.

Millimeter wave (MMW) radiometry can be used for simultaneous measurement of emissivity and temperature of materials under extreme environments (high temperature, pressure, and corrosive environments). The state-of-the-art dual channel MMW passive radiometer with active interferometric capabilities at 137 GHz described here allows for radiometric measurements of sample temperature and emissivity up to at least 1600 °C with simultaneous measurement of sample surface dynamics. These capabilities have been used to demonstrate dynamic measurement of melting of powders of simulated lunar regolith and static measurement of emissivity of solid samples. The paper presents the theoretical background and basis for the dual-receiver system,more » describes the hardware in detail, and demonstrates the data analysis. Post-experiment analysis of emissivity versus temperature allows further extraction from the radiometric data of millimeter wave viewing beam coupling factors, which provide corroboratory evidence to the interferometric data of the process dynamics observed. Finally, these results show the promise of the MMW system for extracting quantitative and qualitative process parameters for industrial processes and access to real-time dynamics of materials behavior in extreme environments.« less

Inertial collapse of bubble pairs near a solid surface

NASA Astrophysics Data System (ADS)

Alahyari Beig, Shahaboddin; Johnsen, Eric

2017-11-01

Cavitation occurs in a variety of applications ranging from naval structures to biomedical ultrasound. One important consequence is structural damage to neighboring surfaces following repeated inertial collapse of vapor bubbles. Although the mechanical loading produced by the collapse of a single bubble has been widely investigated, less is known about the detailed dynamics of the collapse of multiple bubbles. In such a problem, the bubble-bubble interactions typically affect the dynamics, e.g., by increasing the non-sphericity of the bubbles and amplifying/hindering the collapse intensity depending on the flow parameters. Here, we quantify the effects of bubble-bubble interactions on the bubble dynamics, as well as the pressures/temperatures produced by the collapse of a pair of gas bubbles near a rigid surface. We perform high-resolution simulations of this problem by solving the three-dimensional compressible Navier-Stokes equations for gas/liquid flows. The results are used to investigate the non-spherical bubble dynamics and characterize the pressure and temperature fields based on the relevant parameters entering the problem: stand-off distance, geometrical configuration (angle, relative size, distance), collapse strength. This research was supported in part by ONR Grant N00014-12-1-0751 and NSF Grant CBET 1253157.

Direct numerical simulations of magmatic differentiation at the microscopic scale

NASA Astrophysics Data System (ADS)

Sethian, J.; Suckale, J.; Elkins-Tanton, L. T.

2010-12-01

A key question in the context of magmatic differentiation and fractional crystallization is the ability of crystals to decouple from the ambient fluid and sink or rise. Field data indicates a complex spectrum of behavior ranging from rapid sedimentation to continued entrainment. Theoretical and laboratory studies paint a similarly rich picture. The goal of this study is to provide a detailed numerical assessment of the competing effects of sedimentation and entrainment at the scale of individual crystals. The decision to simulate magmatic differentiation at the grain scale comes at the price of not being able to simultaneously solve for the convective velocity field at the macroscopic scale, but has the crucial advantage of enabling us to fully resolve the dynamics of the systems from first principles without requiring any simplifying assumptions. The numerical approach used in this study is a customized computational methodology developed specifically for simulations of solid-fluid coupling in geophysical systems. The algorithm relies on a two-step projection scheme: In the first step, we solve the multiple-phase Navier-Stokes or Stokes equation in both domains. In the second step, we project the velocity field in the solid domain onto a rigid-body motion by enforcing that the deformation tensor in the respective domain is zero. This procedure is also used to enforce the no-slip boundary-condition on the solid-fluid interface. We have extensively validated and benchmarked the method. Our preliminary results indicate that, not unexpectedly, the competing effects of sedimentation and entrainment depend sensitively on the size distribution of the crystals, the aspect ratio of individual crystals and the vigor of the ambient flow field. We provide a detailed scaling analysis and quantify our results in terms of the relevant non-dimensional numbers.

Feasibility of solid oxide fuel cell dynamic hydrogen coproduction to meet building demand

NASA Astrophysics Data System (ADS)

Shaffer, Brendan; Brouwer, Jacob

2014-02-01

A dynamic internal reforming-solid oxide fuel cell system model is developed and used to simulate the coproduction of electricity and hydrogen while meeting the measured dynamic load of a typical southern California commercial building. The simulated direct internal reforming-solid oxide fuel cell (DIR-SOFC) system is controlled to become an electrical load following device that well follows the measured building load data (3-s resolution). The feasibility of the DIR-SOFC system to meet the dynamic building demand while co-producing hydrogen is demonstrated. The resulting thermal responses of the system to the electrical load dynamics as well as those dynamics associated with the filling of a hydrogen collection tank are investigated. The DIR-SOFC system model also allows for resolution of the fuel cell species and temperature distributions during these dynamics since thermal gradients are a concern for DIR-SOFC.

The calculation of weakly non-spherical cavitation bubble impact on a solid

NASA Astrophysics Data System (ADS)

Aganin, A. A.; Guseva, T. S.; Kosolapova, L. A.; Khismatullina, N. A.

2016-11-01

The effect of small spheroidal non-sphericity of a cavitation bubble touching a solid at the beginning of its collapse on its impact on the solid of a copper-nickel alloy is investigated. The impact on the solid is realized by means of a high-speed liquid jet arising at collapse on the bubble surface. The shape of the jet, its velocity and pressure are calculated by the boundary element method. The spatial and temporal characteristics of the pressure pulses on the solid surface are determined by the CIP-CUP method on dynamically adaptive grids without explicitly separating the gas-liquid interface. The solid surface layer dynamics is evaluated by the Godunov method. The results are analyzed in dimensionless variables obtained with using the water hammer pressure, the time moment and the jet-solid contact area radius at which the jet begins to spread on the solid surface. It is shown that in those dimensionless variables, the dependence of the spatial and temporal characteristics of the solid surface pressure pulses on the initial bubble shape non-sphericity is relatively small. The nonsphericity also slightly influences the main qualitative features of the dynamic processes inside the solid, whereas its effect on their quantitative characteristics can be significant.

Effects of temperature and particles concentration on the dynamic viscosity of MgO-MWCNT/ethylene glycol hybrid nanofluid: Experimental study

NASA Astrophysics Data System (ADS)

Soltani, Omid; Akbari, Mohammad

2016-10-01

In this paper, the effects of temperature and particles concentration on the dynamic viscosity of MgO-MWCNT/ethylene glycol hybrid nanofluid is examined. The experiments carried out in the solid volume fraction range of 0 to 1.0% under the temperature ranging from 30 °C to 60 °C. The results showed that the hybrid nanofluid behaves as a Newtonian fluid for all solid volume fractions and temperatures considered. The measurements also indicated that the dynamic viscosity increases with increasing the solid volume fraction and decreases with the temperature rising. The relative viscosity revealed that when the solid volume fraction enhances from 0.1 to 1%, the dynamic viscosity increases up to 168%. Finally, using experimental data, in order to predict the dynamic viscosity of MgO-MWCNT/ethylene glycol hybrid nanofluids, a new correlation has been suggested. The comparisons between the correlation outputs and experimental results showed that the suggested correlation has an acceptable accuracy.

Water interactions with condensed organic phases: a combined experimental and theoretical study of molecular-level processes

NASA Astrophysics Data System (ADS)

Johansson, Sofia M.; Kong, Xiangrui; Thomson, Erik S.; Papagiannakopoulos, Panos; Pettersson, Jan B. C.; Lovrić, Josip; Toubin, Céline

2016-04-01

Water uptake on aerosol particles modifies their chemistry and microphysics with important implications for air quality and climate. A large fraction of the atmospheric aerosol consists of organic aerosol particles or inorganic particles with condensed organic components. Here, we combine laboratory studies using the environmental molecular beam (EMB) method1 with molecular dynamics (MD) simulations to characterize water interactions with organic surfaces in detail. The over-arching aim is to characterize the mechanisms that govern water uptake, in order to guide the development of physics-based models to be used in atmospheric modelling. The EMB method enables molecular level studies of interactions between gases and volatile surfaces at near ambient pressure,1 and the technique may provide information about collision dynamics, surface and bulk accommodation, desorption and diffusion kinetics. Molecular dynamics simulations provide complementary information about the collision dynamics and initial interactions between gas molecules and the condensed phase. Here, we focus on water interactions with condensed alcohol phases that serve as highly simplified proxies for systems in the environment. Gas-surface collisions are in general found to be highly inelastic and result in efficient surface accommodation of water molecules. As a consequence, surface accommodation of water can be safely assumed to be close to unity under typical ambient conditions. Bulk accommodation is inefficient on solid alcohol and the condensed materials appear to produce hydrophobic surface structures, with limited opportunities for adsorbed water to form hydrogen bonds with surface molecules. Accommodation is significantly more efficient on the dynamic liquid alcohol surfaces. The results for n-butanol (BuOH) are particularly intriguing where substantial changes in water accommodation taking place over a 10 K interval below and above the BuOH melting point.2 The governing mechanisms for the observed water accommodation are discussed based on the combined EMB and MD results. The studies illustrate that the detailed surface properties of the condensed organic phase may substantially modify water uptake, with potential implications for the properties and action of aerosols and clouds in the Earth system. References: 1. X.R. Kong, E. S. Thomson, P. Papagiannakopoulos, S.M. Johansson, and J.B.C. Pettersson, Water Accommodation on Ice and Organic Surfaces: Insights from Environmental Molecular Beam Experiments. J. Phys. Chem. B 118 (2014) 13378-13386. 2. P. Papagiannakopoulos, X. Kong, E. S. Thomson, N. Marković, and J. B. C. Pettersson, Surface Transformations and Water Uptake on Liquid and Solid Butanol near the Melting Temperature. J. Phys. Chem. C 117 (2013) 6678-6685.

Dynamic analysis of solid propellant grains subjected to ignition pressurization loading

NASA Astrophysics Data System (ADS)

Chyuan, Shiang-Woei

2003-11-01

Traditionally, the transient analysis of solid propellant grains subjected to ignition pressurization loading was not considered, and quasi-elastic-static analysis was widely adopted for structural integrity because the analytical task gets simplified. But it does not mean that the dynamic effect is not useful and could be neglected arbitrarily, and this effect usually plays a very important role for some critical design. In order to simulate the dynamic response for solid rocket motor, a transient finite element model, accompanied by concepts of time-temperature shift principle, reduced integration and thermorheologically simple material assumption, was used. For studying the dynamic response, diverse ignition pressurization loading cases were used and investigated in the present paper. Results show that the dynamic effect is important for structural integrity of solid propellant grains under ignition pressurization loading. Comparing the effective stress of transient analysis and of quasi-elastic-static analysis, one can see that there is an obvious difference between them because of the dynamic effect. From the work of quasi-elastic-static and transient analyses, the dynamic analysis highlighted several areas of interest and a more accurate and reasonable result could be obtained for the engineer.

Molecular dynamic simulation of weakly magnetized complex plasmas

NASA Astrophysics Data System (ADS)

Funk, Dylan; Konopka, Uwe; Thomas, Edward

2017-10-01

A complex plasma consists of the usual plasma components (electrons, ions and neutrals), as well as a heavier component made of solid, micrometer-sized particles. The particles are in general highly charged as a result of the interaction with the other plasma components. The static and dynamic properties of a complex plasma such as its crystal structure or wave properties are influenced by many forces acting on the individual particles such as the dust particle interaction (a screened Coulomb interaction), neutral (Epstein) drag, the particle inertia and various plasma drag or thermophoretic forces. To study the behavior of complex plasmas we setup an experiment accompanying molecular dynamic simulation. We will present the approach taken in our simulation and give an overview of experimental situations that we want to cover with our simulation such as the particle charge under microgravity condition as performed on the PK-4 space experiment, or to study the detailed influences of high magnetic fields. This work was supported by the US Dept. of Energy (DE-SC0016330), NSF (PHY-1613087) and JPL/NASA (JPL-RSA 1571699).

Dynamic self-assembly of charged colloidal strings and walls in simple fluid flows.

PubMed

Abe, Yu; Zhang, Bo; Gordillo, Leonardo; Karim, Alireza Mohammad; Francis, Lorraine F; Cheng, Xiang

2017-02-22

Colloidal particles can self-assemble into various ordered structures in fluid flows that have potential applications in biomedicine, materials synthesis and encryption. These dynamic processes are also of fundamental interest for probing the general principles of self-assembly under non-equilibrium conditions. Here, we report a simple microfluidic experiment, where charged colloidal particles self-assemble into flow-aligned 1D strings with regular particle spacing near a solid boundary. Using high-speed confocal microscopy, we systematically investigate the influence of flow rates, electrostatics and particle polydispersity on the observed string structures. By studying the detailed dynamics of stable flow-driven particle pairs, we quantitatively characterize interparticle interactions. Based on the results, we construct a simple model that explains the intriguing non-equilibrium self-assembly process. Our study shows that the colloidal strings arise from a delicate balance between attractive hydrodynamic coupling and repulsive electrostatic interaction between particles. Finally, we demonstrate that, with the assistance of transverse electric fields, a similar mechanism also leads to the formation of 2D colloidal walls.

Turbidity and total suspended solid concentration dynamics in streamflow from California oak woodland watersheds

Treesearch

David J. Lewis; Kenneth W. Tate; Randy A. Dahlgren; Jacob Newell

2002-01-01

Resource agencies, private landowners, and citizen monitoring programs utilize turbidity (water clarity) measurements as a water quality indicator for total suspended solids (TSS – mass of solids per unit volume) and other constituents in streams and rivers. The dynamics and relationships between turbidity and TSS are functions of watershed-specific factors and...

Coupled Fluid-Structure Interaction Analysis of Solid Rocket Motor with Flexible Inhibitors

NASA Technical Reports Server (NTRS)

Yang, H. Q.; West, Jeff; Harris, Robert E.

2014-01-01

Flexible inhibitors are generally used in solid rocket motors (SRMs) as a means to control the burning of propellant. Vortices generated by the flow of propellant around the flexible inhibitors have been identified as a driving source of instabilities that can lead to thrust oscillations in launch vehicles. Potential coupling between the SRM thrust oscillations and structural vibration modes is an important risk factor in launch vehicle design. As a means to predict and better understand these phenomena, a multidisciplinary simulation capability that couples the NASA production CFD code, Loci/CHEM, with CFDRC's structural finite element code, CoBi, has been developed. This capability is crucial to the development of NASA's new space launch system (SLS). This paper summarizes the efforts in applying the coupled software to demonstrate and investigate fluid-structure interaction (FSI) phenomena between pressure waves and flexible inhibitors inside reusable solid rocket motors (RSRMs). The features of the fluid and structural solvers are described in detail, and the coupling methodology and interfacial continuity requirements are then presented in a general Eulerian-Lagrangian framework. The simulations presented herein utilize production level CFD with hybrid RANS/LES turbulence modeling and grid resolution in excess of 80 million cells. The fluid domain in the SRM is discretized using a general mixed polyhedral unstructured mesh, while full 3D shell elements are utilized in the structural domain for the flexible inhibitors. Verifications against analytical solutions for a structural model under a steady uniform pressure condition and under dynamic modal analysis show excellent agreement in terms of displacement distribution and eigenmode frequencies. The preliminary coupled results indicate that due to acoustic coupling, the dynamics of one of the more flexible inhibitors shift from its first modal frequency to the first acoustic frequency of the solid rocket motor. This insight could have profound implications for SRM and flexible inhibitor designs for current and future launch vehicles including SLS.

Influence of methyl functional groups on the stability of cubane carbon cage

NASA Astrophysics Data System (ADS)

Katin, Konstantin P.; Prudkovskiy, Vladimir S.; Maslov, Mikhail M.

2016-07-01

We present a quantum-chemical study to elucidate the structure, energetics and stability of isolated polymethylcubane molecules C8H8-q(CH3)q. The results obtained by means of originally developed nonorthogonal tight-binding approach are in good agreement with the existed experimental data for solid octamethylcubane C8(CH3)8. The isomerization mechanisms for polymethylcubane family are studied in detail and the minimum energy barriers' heights preventing the decomposition are calculated. The temperature dependence of octamethylcubane molecule lifetime to the decomposition moment was determined by direct molecular dynamics simulation. It is shown that methyl groups destabilize the cubic carbon cage, but less than nitro groups.

Exciton-Delocalizing Ligands Can Speed Up Energy Migration in Nanocrystal Solids.

PubMed

Azzaro, Michael S; Dodin, Amro; Zhang, Diana Y; Willard, Adam P; Roberts, Sean T

2018-05-09

Researchers have long sought to use surface ligands to enhance energy migration in nanocrystal solids by decreasing the physical separation between nanocrystals and strengthening their electronic coupling. Exciton-delocalizing ligands, which possess frontier molecular orbitals that strongly mix with nanocrystal band-edge states, are well-suited for this role because they can facilitate carrier-wave function extension beyond the nanocrystal core, reducing barriers for energy transfer. This report details the use of the exciton-delocalizing ligand phenyldithiocarbamate (PDTC) to tune the transport rate and diffusion length of excitons in CdSe nanocrystal solids. A film composed of oleate-terminated CdSe nanocrystals is subjected to a solid-state ligand exchange to replace oleate with PDTC. Exciton migration in the films is subsequently investigated by femtosecond transient absorption. Our experiments indicate that the treatment of nanocrystal films with PDTC leads to rapid (∼400 fs) downhill energy migration (∼80 meV), while no such migration occurs in oleate-capped films. Kinetic Monte Carlo simulations allow us to extract both rates and length scales for exciton diffusion in PDTC-treated films. These simulations reproduce dynamics observed in transient absorption measurements over a range of temperatures and confirm excitons hop via a Miller-Abrahams mechanism. Importantly, our experiments and simulations show PDTC treatment increases the exciton hopping rate to 200 fs, an improvement of 5 orders of magnitude relative to oleate-capped films. This exciton hopping rate stands as one of the fastest determined for CdSe solids. The facile, room-temperature processing and improved transport properties offered by the solid-state exchange of exciton-delocalizing ligands show they offer promise for the construction of strongly coupled nanocrystal arrays.

Dynamic Simulation of VEGA SRM Bench Firing By Using Propellant Complex Characterization

NASA Astrophysics Data System (ADS)

Di Trapani, C. D.; Mastrella, E.; Bartoccini, D.; Squeo, E. A.; Mastroddi, F.; Coppotelli, G.; Linari, M.

2012-07-01

During the VEGA launcher development, from the 2004 up to now, 8 firing tests have been performed at Salto di Quirra (Sardinia, Italy) and Kourou (Guyana, Fr) with the objective to characterize and qualify of the Zefiros and P80 Solid Rocket Motors (SRM). In fact the VEGA launcher configuration foreseen 3 solid stages based on P80, Z23 and Z9 Solid Rocket Motors respectively. One of the primary objectives of the firing test is to correctly characterize the dynamic response of the SRM in order to apply such a characterization to the predictions and simulations of the VEGA launch dynamic environment. Considering that the solid propellant is around 90% of the SRM mass, it is very important to dynamically characterize it, and to increase the confidence in the simulation of the dynamic levels transmitted to the LV upper part from the SRMs. The activity is articulated in three parts: • consolidation of an experimental method for the dynamic characterization of the complex dynamic elasticity modulus of elasticity of visco-elastic materials applicable to the SRM propellant operative conditions • introduction of the complex dynamic elasticity modulus in a numerical FEM benchmark based on MSC NASTRAN solver • analysis of the effect of the introduction of the complex dynamic elasticity modulus in the Zefiros FEM focusing on experimental firing test data reproduction with numerical approach.

The significance of the amorphous potential energy landscape for dictating glassy dynamics and driving solid-state crystallisation.

PubMed

Ruggiero, Michael T; Krynski, Marcin; Kissi, Eric Ofosu; Sibik, Juraj; Markl, Daniel; Tan, Nicholas Y; Arslanov, Denis; van der Zande, Wim; Redlich, Britta; Korter, Timothy M; Grohganz, Holger; Löbmann, Korbinian; Rades, Thomas; Elliott, Stephen R; Zeitler, J Axel

2017-11-15

The fundamental origins surrounding the dynamics of disordered solids near their characteristic glass transitions continue to be fiercely debated, even though a vast number of materials can form amorphous solids, including small-molecule organic, inorganic, covalent, metallic, and even large biological systems. The glass-transition temperature, T g , can be readily detected by a diverse set of techniques, but given that these measurement modalities probe vastly different processes, there has been significant debate regarding the question of why T g can be detected across all of them. Here we show clear experimental and computational evidence in support of a theory that proposes that the shape and structure of the potential-energy surface (PES) is the fundamental factor underlying the glass-transition processes, regardless of the frequency that experimental methods probe. Whilst this has been proposed previously, we demonstrate, using ab initio molecular-dynamics (AIMD) simulations, that it is of critical importance to carefully consider the complete PES - both the intra-molecular and inter-molecular features - in order to fully understand the entire range of atomic-dynamical processes in disordered solids. Finally, we show that it is possible to utilise this dependence to directly manipulate and harness amorphous dynamics in order to control the behaviour of such solids by using high-powered terahertz pulses to induce crystallisation and preferential crystal-polymorph growth in glasses. Combined, these findings provide compelling evidence that the PES landscape, and the corresponding energy barriers, are the ultimate controlling feature behind the atomic and molecular dynamics of disordered solids, regardless of the frequency at which they occur.

A study of performance and cost improvement potential of the 120 inch (3.05 m) diameter solid rocket motor. Volume 1: Summary report

NASA Technical Reports Server (NTRS)

Backlund, S. J.; Rossen, J. N.

1971-01-01

A parametric study of ballistic modifications to the 120 inch diameter solid propellant rocket engine which forms part of the Air Force Titan 3 system is presented. 576 separate designs were defined and 24 were selected for detailed analysis. Detailed design descriptions, ballistic performance, and mass property data were prepared for each design. It was determined that a relatively simple change in design parameters could provide a wide range of solid propellant rocket engine ballistic characteristics for future launch vehicle applications.

Role of Dynamically Frustrated Bond Disorder in a Li + Superionic Solid Electrolyte

DOE PAGES

Adelstein, Nicole; Wood, Brandon C.

2016-09-16

Inorganic lithium solid electrolytes are critical components in next-generation solid-state batteries, yet the fundamental nature of the cation-anion interactions and their relevance for ionic conductivity in these materials remains enigmatic. Here, we employ first-principles molecular dynamics simulations to explore the interplay between chemistry, structure, and functionality of a highly conductive Li + solid electrolyte, Li3InBr6. Using local-orbital projections to dynamically track the evolution of the electronic charge density, the simulations reveal rapid, correlated fluctuations between cation-anion interactions with different degrees of directional covalent character. These chemical bond dynamics are shown to correlate with Li + mobility, and are enabled thermallymore » by intrinsic frustration between the preferred geometries of chemical bonding and lattice symmetry. We suggest that the fluctuating chemical environment from the polarizable anions functions similar to a solvent, contributing to the superionic behavior of Li 3InBr 6 by temporarily stabilizing configurations favorable for migrating Li +. The generality of these conclusions for understanding solid electrolytes and key factors governing the superionic phase transition is discussed.« less

Dynamics of Space Vehicles and Space Research

DTIC Science & Technology

1989-09-08

dynamics is used for study of longitudinal vibrations of RN, in which participates housing, power - supply system and engine installation. In American...scientific research of G. S. Narimanov. Research of the dynamics of solid bodies with the liquid filling, simulating RN and KA with ZhRD in the powered ...solid body. Page 9. Specifically, then he posed the problem about the review of the conceptual basis of research of rocket dynamics in the powered

Detailed Studies on the Structure and Dynamics of Reacting Dusty Flows at Normal and Microgravity

NASA Technical Reports Server (NTRS)

Egolfopoulos, Fokion N.; Campbell, Charles S.

1997-01-01

Two-phase reacting flows are substantially less understood compared to gas phase flows. While extensive work has been done on sprays, less attention has been given to the details of dusty reacting flows. Dusty flows are of particular interest for a wide range of applications. Particles can be present in a gas intentionally or unintentionally, and they can be inert or reacting. Inert particles can be also present in an otherwise reacting gas flow, and that can lead to flame cooling and modification of the extinction limits of a combustible mixture. Reacting solid particles can release substantial amounts of heat upon oxidation, and can be used either for propulsion (e.g. Al, B, Mg) or power generation (coal). Furthermore, accidents can occur when a reacting dust accumulates in air and which, in the presence of an ignition source, can cause explosion. Such explosions can occur during lumber milling, in grain elevators, and in mine galleries.

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.

Local Environment and Interactions of Liquid and Solid Interfaces Revealed by Spectral Line Shape of Surface Selective Nonlinear Vibrational Probe

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

Chen, Shun-Li; Fu, Li; Chase, Zizwe A.

Vibrational spectral lineshape contains important detailed information of molecular vibration and reports its specific interactions and couplings to its local environment. In this work, recently developed sub-1 cm-1 high-resolution broadband sum frequency generation vibrational spectroscopy (HR-BB-SFG-VS) was used to measure the -C≡N stretch vibration in the 4-n-octyl-4’-cyanobiphenyl (8CB) Langmuir or Langmuir-Blodgett (LB) monolayer as a unique vibrational probe, and the spectral lineshape analysis revealed the local environment and interactions at the air/water, air/glass, air/calcium fluoride and air/-quartz interfaces for the first time. The 8CB Langmuir or LB film is uniform and the vibrational spectral lineshape of its -C≡N group hasmore » been well characterized, making it a good choice as the surface vibrational probe. Lineshape analysis of the 8CB -C≡N stretch SFG vibrational spectra suggests the coherent vibrational dynamics and the structural and dynamic inhomogeneity of the -C≡N group at each interface are uniquely different. In addition, it is also found that there are significantly different roles for water molecules in the LB films on different substrate surfaces. These results demonstrated the novel capabilities of the surface nonlinear spectroscopy in characterization and in understanding the specific structures and chemical interactions at the liquid and solid interfaces in general.« less

Understanding ionic conductivity trends in polyborane solid electrolytes from ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Varley, Joel; Kweon, Kyoung; Mehta, Prateek; Shea, Patrick; Heo, Tae Wook; Stavila, Vitalie; Udovic, Terrence; Wood, Brandon

Polyborane salts based on B12H122- , B10H102- , and their carboborane counterparts CB11H12- and CB9H10- demonstrate extraordinary Li and Na superionic conductivity that make them attractive as electrolytes in all-solid-state batteries. Their rich chemical and structural diversity creates a versatile design space that could be used to optimize materials with even higher conductivity at lower temperatures; however, many mechanistic details remain enigmatic, including reasons why certain modifications lead to improved performance. Here, we use extensive ab initio molecular dynamics simulations to broadly explore the dependence of ionic conductivity on cation/anion pair combinations for Li and Na polyborane salts. Further simulations based on Li2B12H12 as a model system are used to probe the additional influence of local perturbations, including modifications to chemistry, stoichiometry, and composition. Carbon doping, anion alloying, and cation off-stoichiometry are found to be favorable because they introduce intrinsic disorder, which facilitates local deviations from the expected cation population. Anion reorientations are also discovered to be critical for conduction, with benefits associated with lattice expansion traceable to the facilitation of anion rotation at larger volumes. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

On the structure of crystalline and molten cryolite: Insights from the ab initio molecular dynamics in NpT ensemble

NASA Astrophysics Data System (ADS)

Bučko, Tomáš; Šimko, František

2016-02-01

Ab initio molecular dynamics simulations in isobaric-isothermal ensemble have been performed to study the low- and the high-temperature crystalline and liquid phases of cryolite. The temperature induced transitions from the low-temperature solid (α) to the high-temperature solid phase (β) and from the phase β to the liquid phase have been simulated using a series of MD runs performed at gradually increasing temperature. The structure of crystalline and liquid phases is analysed in detail and our computational approach is shown to reliably reproduce the available experimental data for a wide range of temperatures. Relatively frequent reorientations of the AlF6 octahedra observed in our simulation of the phase β explain the thermal disorder in positions of the F- ions observed in X-ray diffraction experiments. The isolated AlF63-, AlF52-, AlF4-, as well as the bridged Al 2 Fm 6 - m ionic entities have been identified as the main constituents of cryolite melt. In accord with the previous high-temperature NMR and Raman spectroscopic experiments, the compound AlF5 2 - has been shown to be the most abundant Al-containing species formed in the melt. The characteristic vibrational frequencies for the AlFn 3 - n species in realistic environment have been determined and the computed values have been found to be in a good agreement with experiment.

Warm spraying—a novel coating process based on high-velocity impact of solid particles

PubMed Central

Kuroda, Seiji; Kawakita, Jin; Watanabe, Makoto; Katanoda, Hiroshi

2008-01-01

In recent years, coating processes based on the impact of high-velocity solid particles such as cold spraying and aerosol deposition have been developed and attracting much industrial attention. A novel coating process called ‘warm spraying’ has been developed, in which coatings are formed by the high-velocity impact of solid powder particles heated to appropriate temperatures below the melting point of the powder material. The advantages of such process are as follows: (1) the critical velocity needed to form a coating can be significantly lowered by heating, (2) the degradation of feedstock powder such as oxidation can be significantly controlled compared with conventional thermal spraying where powder is molten, and (3) various coating structures can be realized from porous to dense ones by controlling the temperature and velocity of the particles. The principles and characteristics of this new process are discussed in light of other existing spray processes such as high-velocity oxy-fuel spraying and cold spraying. The gas dynamics of particle heating and acceleration by the spraying apparatus as well as the high-velocity impact phenomena of powder particles are discussed in detail. Several examples of depositing heat sensitive materials such as titanium, metallic glass, WC–Co cermet and polymers are described with potential industrial applications. PMID:27877996

Warm spraying-a novel coating process based on high-velocity impact of solid particles.

PubMed

Kuroda, Seiji; Kawakita, Jin; Watanabe, Makoto; Katanoda, Hiroshi

2008-07-01

In recent years, coating processes based on the impact of high-velocity solid particles such as cold spraying and aerosol deposition have been developed and attracting much industrial attention. A novel coating process called 'warm spraying' has been developed, in which coatings are formed by the high-velocity impact of solid powder particles heated to appropriate temperatures below the melting point of the powder material. The advantages of such process are as follows: (1) the critical velocity needed to form a coating can be significantly lowered by heating, (2) the degradation of feedstock powder such as oxidation can be significantly controlled compared with conventional thermal spraying where powder is molten, and (3) various coating structures can be realized from porous to dense ones by controlling the temperature and velocity of the particles. The principles and characteristics of this new process are discussed in light of other existing spray processes such as high-velocity oxy-fuel spraying and cold spraying. The gas dynamics of particle heating and acceleration by the spraying apparatus as well as the high-velocity impact phenomena of powder particles are discussed in detail. Several examples of depositing heat sensitive materials such as titanium, metallic glass, WC-Co cermet and polymers are described with potential industrial applications.

Controlling Rayleigh-Taylor Instabilities in Magnetically Driven Solid Metal Shells by Means of a Dynamic Screw Pinch

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

Schmit, P. F.; Velikovich, A. L.; McBride, R. D.

Magnetically driven implosions of solid metal shells are an effective vehicle to compress materials to extreme pressures and densities. Rayleigh-Taylor instabilities (RTI) are ubiquitous, yet typically undesired features in all such experiments where solid materials are rapidly accelerated to high velocities. In cylindrical shells (“liners”), the magnetic field driving the implosion can exacerbate the RTI. Here, we suggest an approach to implode solid metal liners enabling a remarkable reduction in the growth of magnetized RTI (MRTI) by employing a magnetic drive with a tilted, dynamic polarization, forming a dynamic screw pinch. Our calculations, based on a self-consistent analytic framework, demonstratemore » that the cumulative growth of the most deleterious MRTI modes may be reduced by as much as 1 to 2 orders of magnitude. One key application of this technique is to generate increasingly stable, higher-performance implosions of solid metal liners to achieve fusion [M. R. Gomez et al., Phys. Rev. Lett. 113, 155003 (2014)]. Finally, we weigh the potentially dramatic benefits of the solid liner dynamic screw pinch against the experimental tradeoffs required to achieve the desired drive field history and identify promising designs for future experimental and computational studies.« less

Controlling Rayleigh-Taylor Instabilities in Magnetically Driven Solid Metal Shells by Means of a Dynamic Screw Pinch

DOE PAGES

Schmit, P. F.; Velikovich, A. L.; McBride, R. D.; ...

2016-11-11

Magnetically driven implosions of solid metal shells are an effective vehicle to compress materials to extreme pressures and densities. Rayleigh-Taylor instabilities (RTI) are ubiquitous, yet typically undesired features in all such experiments where solid materials are rapidly accelerated to high velocities. In cylindrical shells (“liners”), the magnetic field driving the implosion can exacerbate the RTI. Here, we suggest an approach to implode solid metal liners enabling a remarkable reduction in the growth of magnetized RTI (MRTI) by employing a magnetic drive with a tilted, dynamic polarization, forming a dynamic screw pinch. Our calculations, based on a self-consistent analytic framework, demonstratemore » that the cumulative growth of the most deleterious MRTI modes may be reduced by as much as 1 to 2 orders of magnitude. One key application of this technique is to generate increasingly stable, higher-performance implosions of solid metal liners to achieve fusion [M. R. Gomez et al., Phys. Rev. Lett. 113, 155003 (2014)]. Finally, we weigh the potentially dramatic benefits of the solid liner dynamic screw pinch against the experimental tradeoffs required to achieve the desired drive field history and identify promising designs for future experimental and computational studies.« less

Design of robotic cells based on relative handling modules with use of SolidWorks system

NASA Astrophysics Data System (ADS)

Gaponenko, E. V.; Anciferov, S. I.

2018-05-01

The article presents a diagramed engineering solution for a robotic cell with six degrees of freedom for machining of complex details, consisting of the base with a tool installation module and a detail machining module made as parallel structure mechanisms. The output links of the detail machining module and the tool installation module can move along X-Y-Z coordinate axes each. A 3D-model of the complex is designed in the SolidWorks system. It will be used further for carrying out engineering calculations and mathematical analysis and obtaining all required documentation.

Habitable Planets with Dynamic System of Global Air-Liquid-Solid Planet and Life

NASA Astrophysics Data System (ADS)

Miura, Y.; Kato, T.

2017-11-01

Habitable zone is dynamic three phase states (air-liquid-solid), which will be obtained in water-planet with volatile exchanges. Water and carbon-bearing grains at older extraterrestrial stones suggest that there are no global ocean water system.

Investigation on Dynamic Calibration for an Optical-Fiber Solids Concentration Probe in Gas-Solid Two-Phase Flows

PubMed Central

Xu, Guiling; Liang, Cai; Chen, Xiaoping; Liu, Daoyin; Xu, Pan; Shen, Liu; Zhao, Changsui

2013-01-01

This paper presents a review and analysis of the research that has been carried out on dynamic calibration for optical-fiber solids concentration probes. An introduction to the optical-fiber solids concentration probe was given. Different calibration methods of optical-fiber solids concentration probes reported in the literature were reviewed. In addition, a reflection-type optical-fiber solids concentration probe was uniquely calibrated at nearly full range of the solids concentration from 0 to packed bed concentration. The effects of particle properties (particle size, sphericity and color) on the calibration results were comprehensively investigated. The results show that the output voltage has a tendency to increase with the decreasing particle size, and the effect of particle color on calibration result is more predominant than that of sphericity. PMID:23867745

Dynamic Characterization of Galfenol (Fe81.6Ga18.4)

NASA Technical Reports Server (NTRS)

Scheidler, Justin J.; Asnani, Vivake M.; Dapino, Marcelo J.

2016-01-01

Galfenol has the potential to transform the smart materials industry by allowing for the development of multifunctional, load-bearing devices. One of the primary technical challenges faced by this development is the very limited experimental data on Galfenol's frequency-dependent response to dynamic stress, which is critically important for the design of such devices. This report details a novel and precise characterization of the constitutive behavior of polycrystalline Galfenol (Fe81.6Ga18.4) under quasi-static (1 Hz) and dynamic (4 to 1000 Hz) stress loadings. Mechanical loads are applied using a high-frequency load frame. Quasi-static minor and major hysteresis loop measurements of magnetic flux density and strain are presented for constant electromagnet currents (0 to 1.1 A) and constant magnetic fields 0 to 14 kA/m (0 to 180 Oe). The dynamic stress amplitude for minor and major loops is 2.88 and 31.4 MPa (418 and 4550 psi), respectively. Quasi-static material properties closely match published values for similar Galfenol materials. Quasi-static actuation responses are also measured and compared to quasi-static sensing responses; the high degree of reversibility seen in the comparison is consistent with published measurements and modeling results. Dynamic major and minor loops are measured for dynamic stresses up to 31 MPa (4496 psi) and 1 kHz, and the bias condition resulting in maximum, quasi-static sensitivity. Eddy current effects are quantified by considering solid and laminated Galfenol rods. Three key sources of error in the dynamic measurements are accounted for: (1) electromagnetic noise in strain signals due to Galfenol's magnetic response, (2) error in load signals due to the inertial force of fixturing, and (3) phase misalignment between signals due to conditioning electronics. For dynamic characterization, strain error is kept below 1.2 percent of full scale by wiring two collocated gauges in series (noise cancellation) and through leadwire weaving. Inertial force error is kept below 0.41 percent by measuring the dynamic force in the specimen using a nearly collocated piezoelectric load washer. The phase response of all conditioning electronics is explicitly measured and corrected for. In general, as frequency is increased, the sensing response becomes more linear because of an increase in eddy currents. As frequency increases above approximately 100 Hz, the elbow in the strain-versus-stress response disappears as the active (soft) regime stiffens toward the passive (hard) regime. Under constant-field conditions, the loss factors of the solid rod peak between 200 and 600 Hz, rather than exhibiting a monotonic increase. Compared to the solid rod, the laminated rod exhibits much slower increases in hysteresis with frequency, and its quasi-static behavior extends to higher frequencies. The elastic modulus of the laminated rod decreases between 100 and 300 Hz; this trend is currently unexplained.

Investigation of Rhodopsin Dynamics in its Signaling State by Solid-State Deuterium NMR Spectroscopy

PubMed Central

Struts, Andrey V.; Chawla, Udeep; Perera, Suchithranga M.D.C.; Brown, Michael F.

2017-01-01

Site-directed deuterium NMR spectroscopy is a valuable tool to study the structural dynamics of biomolecules in cases where solution NMR is inapplicable. Solid-state 2H NMR spectral studies of aligned membrane samples of rhodopsin with selectively labeled retinal provide information on structural changes of the chromophore in different protein states. In addition, solid-state 2H NMR relaxation time measurements allow one to study the dynamics of the ligand during the transition from the inactive to the active state. Here we describe the methodological aspects of solid-state 2H NMR spectroscopy for functional studies of rhodopsin, with an emphasis on the dynamics of the retinal cofactor. We provide complete protocols for the preparation of NMR samples of rhodopsin with 11-cis-retinal selectively deuterated at the methyl groups in aligned membranes. In addition, we review optimized conditions for trapping the rhodopsin photointermediates; and lastly we address the challenging problem of trapping the signaling state of rhodopsin in aligned membrane films. PMID:25697522

Efficient excitation of nonlinear phonons via chirped pulses: Induced structural phase transitions

NASA Astrophysics Data System (ADS)

Itin, A. P.; Katsnelson, M. I.

2018-05-01

Nonlinear phononics play important role in strong laser-solid interactions. We discuss a dynamical protocol for efficient phonon excitation, considering recent inspiring proposals: inducing ferroelectricity in paraelectric perovskites, and inducing structural deformations in cuprates [Subedi et al., Phys. Rev. B 89, 220301(R) (2014), 10.1103/PhysRevB.89.220301; Phys. Rev. B 95, 134113 (2017), 10.1103/PhysRevB.95.134113]. High-frequency phonon modes are driven by midinfrared pulses, and coupled to lower-frequency modes those indirect excitations cause structural deformations. We study in more detail the case of KTaO3 without strain, where it was not possible to excite the needed low-frequency phonon mode by resonant driving of the higher frequency one. Behavior of the system is explained using a reduced model of coupled driven nonlinear oscillators. We find a dynamical mechanism which prevents effective excitation at resonance driving. To induce ferroelectricity, we employ driving with sweeping frequency, realizing so-called capture into resonance. The method can be applied to many other related systems.

Allothermal steam gasification of biomass in cyclic multi-compartment bubbling fluidized-bed gasifier/combustor - new reactor concept.

PubMed

Iliuta, Ion; Leclerc, Arnaud; Larachi, Faïçal

2010-05-01

A new reactor concept of allothermal cyclic multi-compartment fluidized bed steam biomass gasification is proposed and analyzed numerically. The concept combines space and time delocalization to approach an ideal allothermal gasifier. Thermochemical conversion of biomass in periodic time and space sequences of steam biomass gasification and char/biomass combustion is simulated in which the exothermic combustion compartments provide heat into an array of interspersed endothermic steam gasification compartments. This should enhance unit heat integration and thermal efficiency and procure N(2)-free biosyngas with recourse neither to oxygen addition in steam gasification nor contact between flue and syngas. The dynamic, one-dimensional, multi-component, non-isothermal model developed for this concept accounts for detailed solid and gas flow dynamics whereupon gasification/combustion reaction kinetics, thermal effects and freeboard-zone reactions were tied. Simulations suggest that allothermal operation could be achieved with switch periods in the range of a minute supporting practical feasibility for portable small-scale gasification units. Copyright 2009 Elsevier Ltd. All rights reserved.

Pharmaceutical applications of dynamic mechanical thermal analysis.

PubMed

Jones, David S; Tian, Yiwei; Abu-Diak, Osama; Andrews, Gavin P

2012-04-01

The successful development of polymeric drug delivery and biomedical devices requires a comprehensive understanding of the viscoleastic properties of polymers as these have been shown to directly affect clinical efficacy. Dynamic mechanical thermal analysis (DMTA) is an accessible and versatile analytical technique in which an oscillating stress or strain is applied to a sample as a function of oscillatory frequency and temperature. Through cyclic application of a non-destructive stress or strain, a comprehensive understanding of the viscoelastic properties of polymers may be obtained. In this review, we provide a concise overview of the theory of DMTA and the basic instrumental/operating principles. Moreover, the application of DMTA for the characterization of solid pharmaceutical and biomedical systems has been discussed in detail. In particular we have described the potential of DMTA to measure and understand relaxation transitions and miscibility in binary and higher-order systems and describe the more recent applications of the technique for this purpose. © 2011 Elsevier B.V. All rights reserved.

Modelling the impact, spreading and freezing of a water droplet on horizontal and inclined superhydrophobic cooled surfaces

NASA Astrophysics Data System (ADS)

Yao, Yina; Li, Cong; Zhang, Hui; Yang, Rui

2017-10-01

It is quite important to clearly understand the dynamic and freezing process of water droplets impacting a cold substrate for the prevention of ice accretion. In this study, a three-dimensional model including an extended phase change method was developed on OpenFOAM platform to simulate the impact, spreading and freezing of a water droplet on a cooled solid substrate. Both normal and oblique impact conditions were studied numerically. The evolution of the droplet shape and dynamic characteristics such as area ratio and spread factor were compared between numerical and experimental results. Good agreements were obtained. The effects of Weber number and Ohnersorge number on the oblique impact and freezing process were investigated. A regime map which depicts the different responses of droplets as a function of normal Weber number and Ohnesorge number was obtained. Moreover, the impact, spreading and freezing behaviour of water droplets were analyzed in detail from the numerical results.

Influence of spatial variation of phenomenological parameters on the modeling of boundary conditions for flows with dynamic wetting

NASA Astrophysics Data System (ADS)

Hizumi, Yuka; Omori, Takeshi; Yamaguchi, Yasutaka; Kajisima, Takeo

2014-11-01

For reliable prediction of multiphase flows in micro- and nano-scales, continuum models are expected to account for small scale physics near the contact line (CL) region. Some existing works (for example the series of papers by the group of Qian and Ren) have been successful in deriving continuum models and corresponding boundary conditions which reproduce well the molecular dynamics (MD) simulation results. Their studies, however, did not fully address the issue of adsorption layer especially in the CL region, and it is still not clear if general conclusion can be deduced from their results. In the present study we investigate in detail the local viscosity and the corresponding stress tensor formulation in the solid-liquid interface and in the CL region of immiscible two-phase Couette flows by means of MD simulation. The application limit of the generalized Navier boundary condition and the continuum model with uniform viscosity is addressed by systematic coarse-graining of sampling bins.

A cut-cell immersed boundary technique for fire dynamics simulation

NASA Astrophysics Data System (ADS)

Vanella, Marcos; McDermott, Randall; Forney, Glenn

2015-11-01

Fire simulation around complex geometry is gaining increasing attention in performance based design of fire protection systems, fire-structure interaction and pollutant transport in complex terrains, among others. This presentation will focus on our present effort in improving the capability of FDS (Fire Dynamics Simulator, developed at the Fire Research Division, NIST. https://github.com/firemodels/fds-smv) to represent fire scenarios around complex bodies. Velocities in the vicinity of the bodies are reconstructed using a classical immersed boundary scheme (Fadlun and co-workers, J. Comput. Phys., 161:35-60, 2000). Also, a conservative treatment of scalar transport equations (i.e. for chemical species) will be presented. In our method, discrete conservation and no penetration of species across solid boundaries are enforced using a cut-cell finite volume scheme. The small cell problem inherent to the method is tackled using explicit-implicit domain decomposition for scalar, within the FDS time integration scheme. Some details on the derivation, implementation and numerical tests of this numerical scheme will be discussed.

Berry phase effect on electronic properties

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

Xiao, Di; Chang, Ming-Che; Niu, Qian

2010-01-01

Ever since its discovery, the Berry phase has permeated through all branches of physics. Over the last three decades, it was gradually realized that the Berry phase of the electronic wave function can have a profound effect on material properties and is responsible for a spectrum of phenomena, such as ferroelectricity, orbital magnetism, various (quantum/anomalous/spin) Hall effects, and quantum charge pumping. This progress is summarized in a pedagogical manner in this review. We start with a brief summary of necessary background, followed by a detailed discussion of the Berry phase effect in a variety of solid state applications. A commonmore » thread of the review is the semiclassical formulation of electron dynamics, which is a versatile tool in the study of electron dynamics in the presence of electromagnetic fields and more general perturbations. Finally, we demonstrate a re-quantization method that converts a semiclassical theory to an effective quantum theory. It is clear that the Berry phase should be added as a basic ingredient to our understanding of basic material properties.« less

Magnetic moments induce strong phonon renormalization in FeSi.

PubMed

Krannich, S; Sidis, Y; Lamago, D; Heid, R; Mignot, J-M; Löhneysen, H v; Ivanov, A; Steffens, P; Keller, T; Wang, L; Goering, E; Weber, F

2015-11-27

The interactions of electronic, spin and lattice degrees of freedom in solids result in complex phase diagrams, new emergent phenomena and technical applications. While electron-phonon coupling is well understood, and interactions between spin and electronic excitations are intensely investigated, only little is known about the dynamic interactions between spin and lattice excitations. Noncentrosymmetric FeSi is known to undergo with increasing temperature a crossover from insulating to metallic behaviour with concomitant magnetic fluctuations, and exhibits strongly temperature-dependent phonon energies. Here we show by detailed inelastic neutron-scattering measurements and ab initio calculations that the phonon renormalization in FeSi is linked to its unconventional magnetic properties. Electronic states mediating conventional electron-phonon coupling are only activated in the presence of strong magnetic fluctuations. Furthermore, phonons entailing strongly varying Fe-Fe distances are damped via dynamic coupling to the temperature-induced magnetic moments, highlighting FeSi as a material with direct spin-phonon coupling and multiple interaction paths.

Understanding gas capacity, guest selectivity, and diffusion in porous liquids† †Electronic supplementary information (ESI) available: Detailed synthetic procedures, experimental details and measurements (PDF). See DOI: 10.1039/c6sc05196k Click here for additional data file.

PubMed Central

Greenaway, Rebecca L.; Holden, Daniel; Eden, Edward G. B.; Stephenson, Andrew; Yong, Chin W.; Bennison, Michael J.; Hasell, Tom; Briggs, Michael E.; James, Stuart L.

2017-01-01

Porous liquids are a new class of material that could have applications in areas such as gas separation and homogeneous catalysis. Here we use a combination of measurement techniques, molecular simulations, and control experiments to advance the quantitative understanding of these liquids. In particular, we show that the cage cavities remain unoccupied in the absence of a suitable guest, and that the liquids can adsorb large quantities of gas, with gas occupancy in the cages as high as 72% and 74% for Xe and SF6, respectively. Gases can be reversibly loaded and released by using non-chemical triggers such as sonication, suggesting potential for gas separation schemes. Diffusion NMR experiments show that gases are in dynamic equilibrium between a bound and unbound state in the cage cavities, in agreement with recent simulations for related porous liquids. Comparison with gas adsorption in porous organic cage solids suggests that porous liquids have similar gas binding affinities, and that the physical properties of the cage molecule are translated into the liquid state. By contrast, some physical properties are different: for example, solid homochiral porous cages show enantioselectivity for chiral aromatic alcohols, whereas the equivalent homochiral porous liquids do not. This can be attributed to a loss of supramolecular organisation in the isotropic porous liquid. PMID:28553499

Femtosecond dynamics of energetic electrons in high intensity laser-matter interactions

NASA Astrophysics Data System (ADS)

Pompili, R.; Anania, M. P.; Bisesto, F.; Botton, M.; Castellano, M.; Chiadroni, E.; Cianchi, A.; Curcio, A.; Ferrario, M.; Galletti, M.; Henis, Z.; Petrarca, M.; Schleifer, E.; Zigler, A.

2016-10-01

Highly energetic electrons are generated at the early phases of the interaction of short-pulse high-intensity lasers with solid targets. These escaping particles are identified as the essential core of picosecond-scale phenomena such as laser-based acceleration, surface manipulation, generation of intense magnetic fields and electromagnetic pulses. Increasing the number of the escaping electrons facilitate the late time processes in all cases. Up to now only indirect evidences of these important forerunners have been recorded, thus no detailed study of the governing mechanisms was possible. Here we report, for the first time, direct time-dependent measurements of energetic electrons ejected from solid targets by the interaction with a short-pulse high-intensity laser. We measured electron bunches up to 7 nanocoulombs charge, picosecond duration and 12 megaelectronvolts energy. Our ’snapshots’ capture their evolution with an unprecedented temporal resolution, demonstrat- ing a significant boost in charge and energy of escaping electrons when increasing the geometrical target curvature. These results pave the way toward significant improvement in laser acceleration of ions using shaped targets allowing the future development of small scale laser-ion accelerators.

Mass transport waves amplified by intense Greenland melt and detected in solid Earth deformation

NASA Astrophysics Data System (ADS)

Adhikari, S.; Ivins, E. R.; Larour, E.

2017-05-01

The annual cycle and secular trend of Greenland mass loading are well recorded in measurements of solid Earth deformation. Horizontal crustal displacements can potentially track the spatiotemporal detail of mass changes with great fidelity. Our analysis of Greenland crustal motion data reveals that a significant excitation of horizontal amplitudes occurs during the intense melt years. We discover that solitary seasonal waves of substantial mass transport (1.67 ± 0.54 Gt/month) traveled at an average speed of 7.1 km/month through Rink Glacier in 2012. We deduce that intense surface melting enhanced either basal lubrication or softening of shear margins, or both, causing the glacier to thin dynamically in summer. The newly routed upstream subglacial water was likely to be both retarded and inefficient, thus providing a causal mechanism for the prolonged ice transport to continue well into the winter months. As the climate continues to produce increasingly warmer spring and summer, amplified seasonal waves of mass transport may become ever more present with important ramifications for the future sea level rise.

Effect of intermolecular dipole-dipole interactions on interfacial supramolecular structures of C3-symmetric hexa-peri-hexabenzocoronene derivatives.

PubMed

Mu, Zhongcheng; Shao, Qi; Ye, Jun; Zeng, Zebing; Zhao, Yang; Hng, Huey Hoon; Boey, Freddy Yin Chiang; Wu, Jishan; Chen, Xiaodong

2011-02-15

Two-dimensional (2D) supramolecular assemblies of a series of novel C(3)-symmetric hexa-peri-hexabenzocoronene (HBC) derivatives bearing different substituents adsorbed on highly oriented pyrolytic graphite were studied by using scanning tunneling microscopy at a solid-liquid interface. It was found that the intermolecular dipole-dipole interactions play a critical role in controlling the interfacial supramolecular assembly of these C(3)-symmetric HBC derivatives at the solid-liquid interface. The HBC molecule bearing three -CF(3) groups could form 2D honeycomb structures because of antiparallel dipole-dipole interactions, whereas HBC molecules bearing three -CN or -NO(2) groups could form hexagonal superstructures because of a special trimeric arrangement induced by dipole-dipole interactions and weak hydrogen bonding interactions ([C-H···NC-] or [C-H···O(2)N-]). Molecular mechanics and dynamics simulations were performed to reveal the physics behind the 2D structures as well as detailed functional group interactions. This work provides an example of how intermolecular dipole-dipole interactions could enable fine control over the self-assembly of disklike π-conjugated molecules.

Controlling Thermal Expansion: A Metal–Organic Frameworks Route

PubMed Central

2016-01-01

Controlling thermal expansion is an important, not yet resolved, and challenging problem in materials research. A conceptual design is introduced here, for the first time, for the use of metal–organic frameworks (MOFs) as platforms for controlling thermal expansion devices that can operate in the negative, zero, and positive expansion regimes. A detailed computer simulation study, based on molecular dynamics, is presented to support the targeted application. MOF-5 has been selected as model material, along with three molecules of similar size and known differences in terms of the nature of host–guest interactions. It has been shown that adsorbate molecules can control, in a colligative way, the thermal expansion of the solid, so that changing the adsorbate molecules induces the solid to display positive, zero, or negative thermal expansion. We analyze in depth the distortion mechanisms, beyond the ligand metal junction, to cover the ligand distortions, and the energetic and entropic effect on the thermo-structural behavior. We provide an unprecedented atomistic insight on the effect of adsorbates on the thermal expansion of MOFs as a basic tool toward controlling the thermal expansion. PMID:28190918

Grain size distribution in sheared polycrystals

NASA Astrophysics Data System (ADS)

Sarkar, Tanmoy; Biswas, Santidan; Chaudhuri, Pinaki; Sain, Anirban

2017-12-01

Plastic deformation in solids induced by external stresses is of both fundamental and practical interest. Using both phase field crystal modeling and molecular dynamics simulations, we study the shear response of monocomponent polycrystalline solids. We subject mesocale polycrystalline samples to constant strain rates in a planar Couette flow geometry for studying its plastic flow, in particular its grain deformation dynamics. As opposed to equilibrium solids where grain dynamics is mainly driven by thermal diffusion, external stress/strain induce a much higher level of grain deformation activity in the form of grain rotation, coalescence, and breakage, mediated by dislocations. Despite this, the grain size distribution of this driven system shows only a weak power-law correction to its equilibrium log-normal behavior. We interpret the grain reorganization dynamics using a stochastic model.

Shock-driven fluid-structure interaction for civil design

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

Wood, Stephen L; Deiterding, Ralf

The multiphysics fluid-structure interaction simulation of shock-loaded structures requires the dynamic coupling of a shock-capturing flow solver to a solid mechanics solver for large deformations. The Virtual Test Facility combines a Cartesian embedded boundary approach with dynamic mesh adaptation in a generic software framework of flow solvers using hydrodynamic finite volume upwind schemes that are coupled to various explicit finite element solid dynamics solvers (Deiterding et al., 2006). This paper gives a brief overview of the computational approach and presents first simulations that utilize the general purpose solid dynamics code DYNA3D for complex 3D structures of interest in civil engineering.more » Results from simulations of a reinforced column, highway bridge, multistory building, and nuclear reactor building are presented.« less

Progress of OLED devices with high efficiency at high luminance

NASA Astrophysics Data System (ADS)

Nguyen, Carmen; Ingram, Grayson; Lu, Zhenghong

2014-03-01

Organic light emitting diodes (OLEDs) have progressed significantly over the last two decades. For years, OLEDs have been promoted as the next generation technology for flat panel displays and solid-state lighting due to their potential for high energy efficiency and dynamic range of colors. Although high efficiency can readily be obtained at low brightness levels, a significant decline at high brightness is commonly observed. In this report, we will review various strategies for achieving highly efficient phosphorescent OLED devices at high luminance. Specifically, we will provide details regarding the performance and general working principles behind each strategy. We will conclude by looking at how some of these strategies can be combined to produce high efficiency white OLEDs at high brightness.

Polarized targets in high energy physics

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

Cates, G.D. Jr.

1994-12-01

Various approaches are discussed for producing polarized nuclear targets for high energy physics experiments. As a unifying theme, examples are drawn from experiments to measure spin dependent structure functions of nucleons in deep inelastic scattering. This single physics goal has, over roughly two decades, been a driving force in advances in target technology. Actual or planned approaches have included solid targets polarized by dynamic nuclear polarization (DNP), several types of internal targets for use in storage rings, and gaseous {sup 3}He targets polarized by spin-exchange optical pumping. This last approach is the type of target adopted for SLAC E-142, anmore » experiment to measure the spin structure function of the neutron, and is described in detail.« less

The vibrational spectrum and lattice dynamics of polycrystalline ammonium hydrosulfide. [Jupiter atmosphere implications

NASA Technical Reports Server (NTRS)

Bragin, J.; Diem, M.; Guthals, D.; Chang, S.

1977-01-01

The infrared spectra of alkali metal and ammonium hydrosulfides have been recorded from wavenumbers of 200 to 4000 at liquid nitrogen temperatures, and the Raman spectra of these substances have been recorded from wavenumbers of 0 to 4000 over the temperature range 83-390 K. No evidence of a second solid phase was obtained. Internal and external fundamentals were assigned, in detail, based on selection rules, isotopic frequency shifts, and analogy with structurally similar salts. Barriers to anion and cation reorientation of 3.8 and 1.9 kcal/mole, respectively, have been calculated from librational assignments. The implications of the infrared spectrum of ammonium hydrosulfide for the possible spectroscopic detection of this substance in the atmosphere of the planet Jupiter are discussed.

Dynamics of Diffusion Flames in von Karman Swirling Flows Studied

NASA Technical Reports Server (NTRS)

Nayagam, Vedha; Williams, Forman A.

2002-01-01

Von Karman swirling flow is generated by the viscous pumping action of a solid disk spinning in a quiescent fluid media. When this spinning disk is ignited in an oxidizing environment, a flat diffusion flame is established adjacent to the disk, embedded in the boundary layer (see the preceding illustration). For this geometry, the conservation equations reduce to a system of ordinary differential equations, enabling researchers to carry out detailed theoretical models to study the effects of varying strain on the dynamics of diffusion flames. Experimentally, the spinning disk burner provides an ideal configuration to precisely control the strain rates over a wide range. Our original motivation at the NASA Glenn Research Center to study these flames arose from a need to understand the flammability characteristics of solid fuels in microgravity where slow, subbuoyant flows can exist, producing very small strain rates. In a recent work (ref. 1), we showed that the flammability boundaries are wider and the minimum oxygen index (below which flames cannot be sustained) is lower for the von Karman flow configuration in comparison to a stagnation-point flow. Adding a small forced convection to the swirling flow pushes the flame into regions of higher strain and, thereby, decreases the range of flammable strain rates. Experiments using downward facing, polymethylmethacrylate (PMMA) disks spinning in air revealed that, close to the extinction boundaries, the flat diffusion flame breaks up into rotating spiral flames (refs. 2 and 3). Remarkably, the dynamics of these spiral flame edges exhibit a number of similarities to spirals observed in biological systems, such as the electric pulses in cardiac muscles and the aggregation of slime-mold amoeba. The tail of the spiral rotates rigidly while the tip executes a compound, meandering motion sometimes observed in Belousov-Zhabotinskii reactions.

Molecular Momentum Transport at Fluid-Solid Interfaces in MEMS/NEMS: A Review

PubMed Central

Cao, Bing-Yang; Sun, Jun; Chen, Min; Guo, Zeng-Yuan

2009-01-01

This review is focused on molecular momentum transport at fluid-solid interfaces mainly related to microfluidics and nanofluidics in micro-/nano-electro-mechanical systems (MEMS/NEMS). This broad subject covers molecular dynamics behaviors, boundary conditions, molecular momentum accommodations, theoretical and phenomenological models in terms of gas-solid and liquid-solid interfaces affected by various physical factors, such as fluid and solid species, surface roughness, surface patterns, wettability, temperature, pressure, fluid viscosity and polarity. This review offers an overview of the major achievements, including experiments, theories and molecular dynamics simulations, in the field with particular emphasis on the effects on microfluidics and nanofluidics in nanoscience and nanotechnology. In Section 1 we present a brief introduction on the backgrounds, history and concepts. Sections 2 and 3 are focused on molecular momentum transport at gas-solid and liquid-solid interfaces, respectively. Summary and conclusions are finally presented in Section 4. PMID:20087458

Face-to-Face Packing of 2,3,9,10-Tetrasubstituted Pentacene Derivatives Revealed through a Solid State [4 + 4] Thermal Cycloaddition and Molecular Dynamic Simulation.

PubMed

Pal, Bikash; Lin, Bo-Chao; Dela Cerna, Mark Vincent Carreon; Hsu, Chao-Ping; Lin, Chih-Hsiu

2016-08-05

2,3,9,10-Substituted pentacene tetraesters and pentacene diester-dinitriles were synthesized. These pentacene derivatives underwent an unusual solid state [4 + 4] thermal dimerization with good efficiency and complete stereoselectivity. This observation indicates this series of pentacene derivatives adopt π-π stacking geometry with large mutual overlap in solid state. This notion was confirmed by molecualr dynamic simulation.

Multiphase Dynamics of Magma Oceans

NASA Astrophysics Data System (ADS)

Boukaré, Charles-Edouard; Ricard, Yanick; Parmentier, Edgar M.

2017-04-01

Since the earliest study of the Apollo lunar samples, the magma ocean hypothesis has received increasing consideration for explaining the early evolution of terrestrial planets. Giant impacts seem to be able to melt significantly large planets at the end of their accretion. The evolution of the resulting magma ocean would set the initial conditions (thermal and compositionnal structure) for subsequent long-term solid-state planet dynamics. However, magma ocean dynamics remains poorly understood. The major challenge relies on understanding interactions between the physical properties of materials (e.g., viscosity (at liquid or solid state), buoyancy) and the complex dynamics of an extremely vigorously convecting system. Such complexities might be neglected in cases where liquidus/adiabat interactions and density stratification leads to stable situations. However, interesting possibilities arise when exploring magma ocean dynamics in other regime. In the case of the Earth, recent studies have shown that the liquidus might intersect the adiabat at mid-mantle depth and/or that solids might be buoyant at deep mantle conditions. These results require the consideration of more sophisticated scenarios. For instance, how does bottom-up crystallization look with buoyant crystals? To understand this complex dynamics, we develop a multiphase phase numerical code that can handle simultaneously phase change, the convection in each phase and in the slurry, as well as the compaction or decompaction of the two phases. Although our code can only run in a limited parameter range (Rayleigh number, viscosity contrast between phases, Prandlt number), it provides a rich dynamics that illustrates what could have happened. For a given liquidus/adiabat configuration and density contrast between melt and solid, we explore magma ocean scenarios by varying the relative timescales of three first order processes: solid-liquid separation, thermo-chemical convective motions and magma ocean cooling.

Devices and tasks involved in the objective assessment of standing dynamic balancing - A systematic literature review.

PubMed

Petró, Bálint; Papachatzopoulou, Alexandra; Kiss, Rita M

2017-01-01

Static balancing assessment is often complemented with dynamic balancing tasks. Numerous dynamic balancing assessment methods have been developed in recent decades with their corresponding balancing devices and tasks. The aim of this systematic literature review is to identify and categorize existing objective methods of standing dynamic balancing ability assessment with an emphasis on the balancing devices and tasks being used. Three major scientific literature databases (Science Direct, Web of Science, PLoS ONE) and additional sources were used. Studies had to use a dynamic balancing device and a task described in detail. Evaluation had to be based on objectively measureable parameters. Functional tests without instrumentation evaluated exclusively by a clinician were excluded. A total of 63 articles were included. The data extracted during full-text assessment were: author and date; the balancing device with the balancing task and the measured parameters; the health conditions, size, age and sex of participant groups; and follow-up measurements. A variety of dynamic balancing assessment devices were identified and categorized as 1) Solid ground, 2) Balance board, 3) Rotating platform, 4) Horizontal translational platform, 5) Treadmill, 6) Computerized Dynamic Posturography, and 7) Other devices. The group discrimination ability of the methods was explored and the conclusions of the studies were briefly summarized. Due to the wide scope of this search, it provides an overview of balancing devices and do not represent the state-of-the-art of any single method. The identified dynamic balancing assessment methods are offered as a catalogue of candidate methods to complement static assessments used in studies involving postural control.

Automated biowaste sampling system, solids subsystem operating model, part 2

NASA Technical Reports Server (NTRS)

Fogal, G. L.; Mangialardi, J. K.; Stauffer, R. E.

1973-01-01

The detail design and fabrication of the Solids Subsystem were implemented. The system's capacity for the collection, storage or sampling of feces and vomitus from six subjects was tested and verified.

Virial coefficients of anisotropic hard solids of revolution: The detailed influence of the particle geometry

NASA Astrophysics Data System (ADS)

Herold, Elisabeth; Hellmann, Robert; Wagner, Joachim

2017-11-01

We provide analytical expressions for the second virial coefficients of differently shaped hard solids of revolution in dependence on their aspect ratio. The second virial coefficients of convex hard solids, which are the orientational averages of the mutual excluded volume, are derived from volume, surface, and mean radii of curvature employing the Isihara-Hadwiger theorem. Virial coefficients of both prolate and oblate hard solids of revolution are investigated in dependence on their aspect ratio. The influence of one- and two-dimensional removable singularities of the surface curvature to the mutual excluded volume is analyzed. The virial coefficients of infinitely thin oblate and infinitely long prolate particles are compared, and analytical expressions for their ratios are derived. Beyond their dependence on the aspect ratio, the second virial coefficients are influenced by the detailed geometry of the particles.

Virial coefficients of anisotropic hard solids of revolution: The detailed influence of the particle geometry.

PubMed

Herold, Elisabeth; Hellmann, Robert; Wagner, Joachim

2017-11-28

We provide analytical expressions for the second virial coefficients of differently shaped hard solids of revolution in dependence on their aspect ratio. The second virial coefficients of convex hard solids, which are the orientational averages of the mutual excluded volume, are derived from volume, surface, and mean radii of curvature employing the Isihara-Hadwiger theorem. Virial coefficients of both prolate and oblate hard solids of revolution are investigated in dependence on their aspect ratio. The influence of one- and two-dimensional removable singularities of the surface curvature to the mutual excluded volume is analyzed. The virial coefficients of infinitely thin oblate and infinitely long prolate particles are compared, and analytical expressions for their ratios are derived. Beyond their dependence on the aspect ratio, the second virial coefficients are influenced by the detailed geometry of the particles.

An Efficient Analysis Methodology for Fluted-Core Composite Structures

NASA Technical Reports Server (NTRS)

Oremont, Leonard; Schultz, Marc R.

2012-01-01

The primary loading condition in launch-vehicle barrel sections is axial compression, and it is therefore important to understand the compression behavior of any structures, structural concepts, and materials considered in launch-vehicle designs. This understanding will necessarily come from a combination of test and analysis. However, certain potentially beneficial structures and structural concepts do not lend themselves to commonly used simplified analysis methods, and therefore innovative analysis methodologies must be developed if these structures and structural concepts are to be considered. This paper discusses such an analysis technique for the fluted-core sandwich composite structural concept. The presented technique is based on commercially available finite-element codes, and uses shell elements to capture behavior that would normally require solid elements to capture the detailed mechanical response of the structure. The shell thicknesses and offsets using this analysis technique are parameterized, and the parameters are adjusted through a heuristic procedure until this model matches the mechanical behavior of a more detailed shell-and-solid model. Additionally, the detailed shell-and-solid model can be strategically placed in a larger, global shell-only model to capture important local behavior. Comparisons between shell-only models, experiments, and more detailed shell-and-solid models show excellent agreement. The discussed analysis methodology, though only discussed in the context of fluted-core composites, is widely applicable to other concepts.

Implementation of CFD modeling in the performance assessment and optimization of secondary clarifiers: the PVSC case study.

PubMed

Xanthos, S; Ramalingam, K; Lipke, S; McKenna, B; Fillos, J

2013-01-01

The water industry and especially the wastewater treatment sector has come under steadily increasing pressure to optimize their existing and new facilities to meet their discharge limits and reduce overall cost. Gravity separation of solids, producing clarified overflow and thickened solids underflow has long been one of the principal separation processes used in treating secondary effluent. Final settling tanks (FSTs) are a central link in the treatment process and often times act as the limiting step to the maximum solids handling capacity when high throughput requirements need to be met. The Passaic Valley Sewerage Commission (PVSC) is interested in using a computational fluid dynamics (CFD) modeling approach to explore any further FST retrofit alternatives to sustain significantly higher plant influent flows, especially under wet weather conditions. In detail there is an interest in modifying and/or upgrading/optimizing the existing FSTs to handle flows in the range of 280-720 million gallons per day (MGD) (12.25-31.55 m(3)/s) in compliance with the plant's effluent discharge limits for total suspended solids (TSS). The CFD model development for this specific plant will be discussed, 2D and 3D simulation results will be presented and initial results of a sensitivity study between two FST effluent weir structure designs will be reviewed at a flow of 550 MGD (∼24 m(3)/s) and 1,800 mg/L MLSS (mixed liquor suspended solids). The latter will provide useful information in determining whether the existing retrofit of one of the FSTs would enable compliance under wet weather conditions and warrants further consideration for implementing it in the remaining FSTs.

Rapid freezing of water under dynamic compression

NASA Astrophysics Data System (ADS)

Myint, Philip C.; Belof, Jonathan L.

2018-06-01

Understanding the behavior of materials at extreme pressures is a central issue in fields like aerodynamics, astronomy, and geology, as well as for advancing technological grand challenges such as inertial confinement fusion. Dynamic compression experiments to probe high-pressure states often encounter rapid phase transitions that may cause the materials to behave in unexpected ways, and understanding the kinetics of these phase transitions remains an area of great interest. In this review, we examine experimental and theoretical/computational efforts to study the freezing kinetics of water to a high-pressure solid phase known as ice VII. We first present a detailed analysis of dynamic compression experiments in which water has been observed to freeze on sub-microsecond time scales to ice VII. This is followed by a discussion of the limitations of currently available molecular and continuum simulation methods in modeling these experiments. We then describe how our phase transition kinetics models, which are based on classical nucleation theory, provide a more physics-based framework that overcomes some of these limitations. Finally, we give suggestions on future experimental and modeling work on the liquid–ice VII transition, including an outline of the development of a predictive multiscale model in which molecular and continuum simulations are intimately coupled.

Sizable dynamics in small pores: CO2 location and motion in the α-Mg formate metal-organic framework.

PubMed

Lu, Yuanjun; Lucier, Bryan E G; Zhang, Yue; Ren, Pengju; Zheng, Anmin; Huang, Yining

2017-02-22

Metal-organic frameworks (MOFs) are promising materials for carbon dioxide (CO 2 ) adsorption and storage; however, many details regarding CO 2 dynamics and specific adsorption site locations within MOFs remain unknown, restricting the practical uses of MOFs for CO 2 capture. The intriguing α-magnesium formate (α-Mg 3 (HCOO) 6 ) MOF can adsorb CO 2 and features a small pore size. Using an intertwined approach of 13 C solid-state NMR (SSNMR) spectroscopy, 1 H- 13 C cross-polarization SSNMR, and computational molecular dynamics (MD) simulations, new physical insights and a rich variety of information have been uncovered regarding CO 2 adsorption in this MOF, including the surprising suggestion that CO 2 motion is restricted at elevated temperatures. Guest CO 2 molecules undergo a combined localized rotational wobbling and non-localized twofold jumping between adsorption sites. MD simulations and SSNMR experiments accurately locate the CO 2 adsorption sites; the mechanism behind CO 2 adsorption is the distant interaction between the hydrogen atom of the MOF formate linker and a guest CO 2 oxygen atom, which are ca. 3.2 Å apart.

Rapid freezing of water under dynamic compression.

PubMed

Myint, Philip C; Belof, Jonathan L

2018-06-13

Understanding the behavior of materials at extreme pressures is a central issue in fields like aerodynamics, astronomy, and geology, as well as for advancing technological grand challenges such as inertial confinement fusion. Dynamic compression experiments to probe high-pressure states often encounter rapid phase transitions that may cause the materials to behave in unexpected ways, and understanding the kinetics of these phase transitions remains an area of great interest. In this review, we examine experimental and theoretical/computational efforts to study the freezing kinetics of water to a high-pressure solid phase known as ice VII. We first present a detailed analysis of dynamic compression experiments in which water has been observed to freeze on sub-microsecond time scales to ice VII. This is followed by a discussion of the limitations of currently available molecular and continuum simulation methods in modeling these experiments. We then describe how our phase transition kinetics models, which are based on classical nucleation theory, provide a more physics-based framework that overcomes some of these limitations. Finally, we give suggestions on future experimental and modeling work on the liquid-ice VII transition, including an outline of the development of a predictive multiscale model in which molecular and continuum simulations are intimately coupled.

Videogrammetry Using Projected Circular Targets: Proof-of-Concept Test

NASA Technical Reports Server (NTRS)

Pappa, Richard S.; Black, Jonathan T.

2003-01-01

Videogrammetry is the science of calculating 3D object coordinates as a function of time from image sequences. It expands the method of photogrammetry to multiple time steps enabling the object to be characterized dynamically. Photogrammetry achieves the greatest accuracy with high contrast, solid-colored, circular targets. The high contrast is most often effected using retro-reflective targets attached to the measurement article. Knowledge of the location of each target allows those points to be tracked in a sequence of images, thus yielding dynamic characterization of the overall object. For ultra-lightweight and inflatable gossamer structures (e.g. solar sails, inflatable antennae, sun shields, etc.) where it may be desirable to avoid physically attaching retro-targets, a high-density grid of projected circular targets - called dot projection - is a viable alternative. Over time the object changes shape or position independently of the dots. Dynamic behavior, such as deployment or vibration, can be characterized by tracking the overall 3D shape of the object instead of tracking specific object points. To develop this method, an oscillating rigid object was measured using both retroreflective targets and dot projection. This paper details these tests, compares the results, and discusses the overall accuracy of dot projection videogrammetry.

Videogrammetry Using Projected Circular Targets: Proof-of-Concept Test

NASA Technical Reports Server (NTRS)

Black, Jonathan T.; Pappa, Richard S.

2003-01-01

Videogrammetry is the science of calculating 3D object coordinates as a function of time from image sequences. It expands the method of photogrammetry to multiple time steps enabling the object to be characterized dynamically. Photogrammetry achieves the greatest accuracy with high contrast, solid-colored circular targets. The high contrast is most often effected using retro-reflective targets attached to the measurement article. Knowledge of the location of each target allows those points to be tracked in a sequence of images, thus yielding dynamic characterization of the overall object. For ultra-lightweight and inflatable gossamer structures (e.g. solar sails, inflatable antennae, sun shields, etc.) where it may be desirable to avoid physically attaching retro-targets, a high-density grid of projected circular targets - called dot projection - is a viable alternative. Over time the object changes shape or position independently of the dots. Dynamic behavior, such as deployment or vibration, can be characterized by tracking the overall 3D shape of the object instead of tracking specific object points. To develop this method, an oscillating rigid object was measured using both retro- reflective targets and dot projection. This paper details these tests, compares the results, and discusses the overall accuracy of dot projection videogrammetry.

Probing surface hydrogen bonding and dynamics by natural abundance, multidimensional, 17O DNP-NMR spectroscopy

DOE PAGES

Perras, Frederic A.; Chaudhary, Umesh; Slowing, Igor I.; ...

2016-05-06

Dynamic nuclear polarization (DNP)-enhanced solid-state nuclear magnetic resonance (SSNMR) spectroscopy is increasingly being used as a tool for the atomic-level characterization of surface sites. DNP surface-enhanced SSNMR spectroscopy of materials has, however, been limited to studying relatively receptive nuclei, and the particularly rare 17O nuclide, which is of great interest for materials science, has not been utilized. We demonstrate that advanced 17O SSNMR experiments can be performed on surface species at natural isotopic abundance using DNP. We use 17O DNP surface-enhanced 2D SSNMR to measure 17O{ 1H} HETCOR spectra as well as dipolar oscillations on a series of thermally treatedmore » mesoporous silica nanoparticle samples having different pore diameters. These experiments allow for a nonintrusive and unambiguous characterization of hydrogen bonding and dynamics at the surface of the material; no other single experiment can give such details about the interactions at the surface. Lastly, our data show that, upon drying, strongly hydrogen-bonded surface silanols, whose motions are greatly restricted by the interaction when compared to lone silanols, are selectively dehydroxylated.« less

Structure, dynamics and stability of water/scCO 2/mineral interfaces from ab initio molecular dynamics simulations

DOE PAGES

Lee, Mal -Soon; Peter McGrail, B.; Rousseau, Roger; ...

2015-10-12

Here, the interface between a solid and a complex multi-component liquid forms a unique reaction environment whose structure and composition can significantly deviate from either bulk or liquid phase and is poorly understood due the innate difficulty to obtain molecular level information. Feldspar minerals, as typified by the Ca-end member Anorthite, serve as prototypical model systems to assess the reactivity and ion mobility at solid/water-bearing supercritical fluid (WBSF) interfaces due to recent X-ray based measurements that provide information on water-film formation, and cation vacancies at these surfaces. Using density functional theory based molecular dynamics, which allows the evaluation of reactivitymore » and condensed phase dynamics on equal footing, we report on the structure and dynamics of water nucleation and surface aggregation, carbonation and Ca mobilization under geologic carbon sequestration scenarios (T = 323 K and P = 90 bar). We find that water has a strong enthalpic preference for aggregation on a Ca-rich, O-terminated anorthite (001) surface, but entropy strongly hinders the film formation at very low water concentrations. Carbonation reactions readily occur at electron-rich terminal Oxygen sites adjacent to cation vacancies, when in contact with supercritical CO 2. Cation vacancies of this type can form readily in the presence of a water layer that allows for facile and enthalpicly favorable Ca 2+ extraction and solvation. Apart from providing unprecedented molecular level detail of a complex three component (mineral, water and scCO 2) system), this work highlights the ability of modern capabilities of AIMD methods to begin to qualitatively and quantitatively address structure and reactivity at solid-liquid interfaces of high chemical complexity. This work was supported by the US Department of Energy, Office of Fossil Energy (M.-S. L., B. P. M. and V.-A. G.) and the Office of Basic Energy Science, Division of Chemical Sciences, Geosciences and Biosciences (R.R.), and performed at the Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated for DOE by Battelle. Computational resources were provided by PNNL’s Platform for Institutional Computing (PIC), the W. R. Wiley Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research located at PNNL and the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory.« less

Measuring Long-Range 13C– 13C Correlations on a Surface under Natural Abundance Using Dynamic Nuclear Polarization-Enhanced Solid-State Nuclear Magnetic Resonance [Measuring Long Range 13C– 13C Correlations on Surface under Natural Abundance Using DNP-enhanced Solid-state NMR

DOE PAGES

Kobayashi, Takeshi; Slowing, Igor I.; Pruski, Marek

2017-10-13

Here, we report that spatial (<1 nm) proximity between different molecules in solid bulk materials and, for the first time, different moieties on the surface of a catalyst, can be established without isotope enrichment by means of homonuclear CHHC solid-state nuclear magnetic resonance experiment. This 13C– 13C correlation measurement, which hitherto was not possible for natural-abundance solids, was enabled by the use of dynamic nuclear polarization. Importantly, it allows the study of long-range correlations in a variety of materials with high resolution.

Measuring Long-Range 13C– 13C Correlations on a Surface under Natural Abundance Using Dynamic Nuclear Polarization-Enhanced Solid-State Nuclear Magnetic Resonance [Measuring Long Range 13C– 13C Correlations on Surface under Natural Abundance Using DNP-enhanced Solid-state NMR

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

Kobayashi, Takeshi; Slowing, Igor I.; Pruski, Marek

Here, we report that spatial (<1 nm) proximity between different molecules in solid bulk materials and, for the first time, different moieties on the surface of a catalyst, can be established without isotope enrichment by means of homonuclear CHHC solid-state nuclear magnetic resonance experiment. This 13C– 13C correlation measurement, which hitherto was not possible for natural-abundance solids, was enabled by the use of dynamic nuclear polarization. Importantly, it allows the study of long-range correlations in a variety of materials with high resolution.

Solid - solid and solid - liquid phase transitions of iron and iron alloys under laser shock compression

NASA Astrophysics Data System (ADS)

Harmand, M.; Krygier, A.; Appel, K.; Galtier, E.; Hartley, N.; Konopkova, Z.; Lee, H. J.; McBride, E. E.; Miyanishi, K.; Nagler, B.; Nemausat, R.; Vinci, T.; Zhu, D.; Ozaki, N.; Fiquet, G.

2017-12-01

An accurate knowledge of the properties of iron and iron alloys at high pressures and temperatures is crucial for understanding and modelling planetary interiors. While Earth-size and Super-Earth Exoplanets are being discovered in increasingly large numbers, access to detailed information on liquid properties, melting curves and even solid phases of iron and iron at the pressures and temperatures of their interiors is still strongly limited. In this context, XFEL sources coupled with high-energy lasers afford unique opportunities to measure microscopic structural properties at far extreme conditions. Also the achievable time resolution allows the shock history and phase transition mechanisms to be followed during laser compression, improving our understanding of the high pressure and high strain experiments. Here we present recent studies devoted to investigate the solid-solid and solid-liquid transition in laser-shocked iron and iron alloys (Fe-Si, Fe-C and Fe-O alloys) using X-ray diffraction and X-ray diffuse scattering. Experiment were performed at the MEC end-station of the LCLS facility at SLAC (USA). Detection of the diffuse scattering allowed the identification of the first liquid peak position along the Hugoniot, up to 4 Mbar. The time resolution shows ultrafast (between several tens and several hundreds of picoseconds) solid-solid and solid-liquid phase transitions. Future developments at XFEL facilities will enable detailed studies of the solid and liquid structures of iron and iron alloys as well as out-of-Hugoniot studies.

Dynamics of bulk electron heating and ionization in solid density plasmas driven by ultra-short relativistic laser pulses

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

Huang, L. G., E-mail: lingen.huang@hzdr.de; Kluge, T.; Cowan, T. E.

The dynamics of bulk heating and ionization is investigated both in simulations and theory, which determines the crucial plasma parameters such as plasma temperature and density in ultra-short relativistic laser-solid target interactions. During laser-plasma interactions, the solid density plasma absorbs a fraction of laser energy and converts it into kinetic energy of electrons. A portion of the electrons with relativistic kinetic energy goes through the solid density plasma and transfers energy into the bulk electrons, which results in bulk electron heating. The bulk electron heating is finally translated into the processes of bulk collisional ionization inside the solid target. Amore » simple model based on the Ohmic heating mechanism indicates that the local and temporal profile of bulk return current is essential to determine the temporal evolution of bulk electron temperature. A series of particle-in-cell simulations showing the local heating model is robust in the cases of target with a preplasma and without a preplasma. Predicting the bulk electron heating is then benefit for understanding the collisional ionization dynamics inside the solid targets. The connection of the heating and ionization inside the solid target is further studied using Thomas-Fermi model.« less

Computational Methods for Nonlinear Dynamic Problems in Solid and Structural Mechanics: Progress in the Theory and Modeling of Friction and in the Control of Dynamical Systems with Frictional Forces

DTIC Science & Technology

1989-03-31

present several numerical studies designed to reveal the effect that some of the governing parameters have on the behavior of the system and, whenever...Friction and in the Control of Dynamical Systems with Frictional Forces FINAL TECHNICAL REPORT March 31, 1989 _ -- I -.7: .-.- - : AFOSR Contract F49620...SOLID AND STRUCTURAL MECHANICS: Progress in the Theory and Modeling of Friction and in the Control of Dynamical Systems with Frictional Forces I I * FINAL

Faster than Real-Time Dynamic Simulation for Large-Size Power System with Detailed Dynamic Models using High-Performance Computing Platform

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

Huang, Renke; Jin, Shuangshuang; Chen, Yousu

This paper presents a faster-than-real-time dynamic simulation software package that is designed for large-size power system dynamic simulation. It was developed on the GridPACKTM high-performance computing (HPC) framework. The key features of the developed software package include (1) faster-than-real-time dynamic simulation for a WECC system (17,000 buses) with different types of detailed generator, controller, and relay dynamic models, (2) a decoupled parallel dynamic simulation algorithm with optimized computation architecture to better leverage HPC resources and technologies, (3) options for HPC-based linear and iterative solvers, (4) hidden HPC details, such as data communication and distribution, to enable development centered on mathematicalmore » models and algorithms rather than on computational details for power system researchers, and (5) easy integration of new dynamic models and related algorithms into the software package.« less

Detailed Studies on the Structure and Dynamics of Reacting Dusty Flows at Normal and Microgravity

NASA Technical Reports Server (NTRS)

Andac, M. Gurhan; Cracchiola, Brad; Egolfopoulos, Fokion N.; Campbell, Charles S.

1999-01-01

Dusty reacting flows are of particular interest for a wide range of applications. Inert particles can alter the flammability and extinction limits of a combustible mixture. Reacting particles can release substantial amount of heat and can be used either for power generation or propulsion. Accumulation of combustible particles in air can result in explosions which, for example, can occur in grain elevators, during lumber milling and in mine galleries. Furthermore, inert particles are used as flow velocity markers in reacting flows, and their velocity is measured by non-intrusive laser diagnostic techniques. Despite their importance, dusty reacting flows have been less studied and understood compared to gas phase as well as sprays. The addition of solid particles in a flowing gas stream can lead to strong couplings between the two phases, which can be of dynamic, thermal, and chemical nature. The dynamic coupling between the two phases is caused by the inertia that causes the phases to move with different velocities. Furthermore, gravitational, thermophoretic, photophoretic, electrophoretic, diffusiophoretic, centrifugal, and magnetic forces can be exerted on the particles. In general, magnetic, electrophoretic, centrifugal, photophoretic, and diffusiophoretic can be neglected. On the other hand, thermophoretic forces, caused by steep temperature gradients, can be important. The gravitational forces are almost always present and can affect the dynamic response of large particles. Understanding and quantifying the chemical coupling between two phases is a challenging task. However, all reacting particles begin this process as inert particles, and they must be heated before they participate in the combustion process. Thus, one must first understand the interactions of inert particles in a combustion environment. The in-detail understanding of the dynamics and structure of dusty flows can be only advanced by considering simple flow geometries such as the opposed-jet, stagnation-type. In such configurations the imposed strain rate is well characterized, and the in-depth understanding of the details of the physico-chemical processes can be systematically obtained. A number of computational and experimental studies on spray and particle flows have been conducted in stagnation-type configurations. Numerically, the need for a hybrid Eulerian-Lagrangian approach has been identified by Continillo and Sirignano, and the use of such approach has allowed for the prediction of the phenomenon of droplet flow reversal. Gomez and Rosner have conducted a detailed study on the particle response in the opposed-jet configuration, and the particle thermophoretic diffusivities were determined experimentally. Sung, Law and co-workers have conducted numerical studies on the effect of strain rate and temperature gradients on the dynamics of inert particles, as a way of understanding potential errors in experimental LDV data that may arise from thermophoretic forces. This investigation is a combined experimental and numerical study on the details of reacting dusty flows. The specific tasks are: (1) Experimental determination of laminar flame speeds, and extinction strain rates of dusty flows at normal- and micro-gravity as functions of the particle type, particle initial diameter, particle initial number density, and gas phase chemical composition; (2) Detailed numerical simulation of the experiments. Results are compared with experiments and the adequacy of theoretical models is assessed; and (3) Provision of enhanced insight into the thermo-chemical coupling between the two phases.

Spacecraft boost and abort guidance and control systems requirement study, boost dynamics and control analysis study. Exhibit A: Boost dynamics and control anlaysis

NASA Technical Reports Server (NTRS)

Williams, F. E.; Price, J. B.; Lemon, R. S.

1972-01-01

The simulation developments for use in dynamics and control analysis during boost from liftoff to orbit insertion are reported. Also included are wind response studies of the NR-GD 161B/B9T delta wing booster/delta wing orbiter configuration, the MSC 036B/280 inch solid rocket motor configuration, the MSC 040A/L0X-propane liquid injection TVC configuration, the MSC 040C/dual solid rocket motor configuration, and the MSC 049/solid rocket motor configuration. All of the latest math models (rigid and flexible body) developed for the MSC/GD Space Shuttle Functional Simulator, are included.

A method of solid-solid phase equilibrium calculation by molecular dynamics

NASA Astrophysics Data System (ADS)

Karavaev, A. V.; Dremov, V. V.

2016-12-01

A method for evaluation of solid-solid phase equilibrium curves in molecular dynamics simulation for a given model of interatomic interaction is proposed. The method allows to calculate entropies of crystal phases and provides an accuracy comparable with that of the thermodynamic integration method by Frenkel and Ladd while it is much simpler in realization and less intense computationally. The accuracy of the proposed method was demonstrated in MD calculations of entropies for EAM potential for iron and for MEAM potential for beryllium. The bcc-hcp equilibrium curves for iron calculated for the EAM potential by the thermodynamic integration method and by the proposed one agree quite well.

Robust modeling and performance analysis of high-power diode side-pumped solid-state laser systems.

PubMed

Kashef, Tamer; Ghoniemy, Samy; Mokhtar, Ayman

2015-12-20

In this paper, we present an enhanced high-power extrinsic diode side-pumped solid-state laser (DPSSL) model to accurately predict the dynamic operations and pump distribution under different practical conditions. We introduce a new implementation technique for the proposed model that provides a compelling incentive for the performance assessment and enhancement of high-power diode side-pumped Nd:YAG lasers using cooperative agents and by relying on the MATLAB, GLAD, and Zemax ray tracing software packages. A large-signal laser model that includes thermal effects and a modified laser gain formulation and incorporates the geometrical pump distribution for three radially arranged arrays of laser diodes is presented. The design of a customized prototype diode side-pumped high-power laser head fabricated for the purpose of testing is discussed. A detailed comparative experimental and simulation study of the dynamic operation and the beam characteristics that are used to verify the accuracy of the proposed model for analyzing the performance of high-power DPSSLs under different conditions are discussed. The simulated and measured results of power, pump distribution, beam shape, and slope efficiency are shown under different conditions and for a specific case, where the targeted output power is 140 W, while the input pumping power is 400 W. The 95% output coupler reflectivity showed good agreement with the slope efficiency, which is approximately 35%; this assures the robustness of the proposed model to accurately predict the design parameters of practical, high-power DPSSLs.

CORRELATIONS BETWEEN COMPOSITIONS AND ORBITS ESTABLISHED BY THE GIANT IMPACT ERA OF PLANET FORMATION

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

Dawson, Rebekah I.; Lee, Eve J.; Chiang, Eugene, E-mail: rdawson@psu.edu

The giant impact phase of terrestrial planet formation establishes connections between super-Earths’ orbital properties (semimajor axis spacings, eccentricities, mutual inclinations) and interior compositions (the presence or absence of gaseous envelopes). Using N -body simulations and analytic arguments, we show that spacings derive not only from eccentricities, but also from inclinations. Flatter systems attain tighter spacings, a consequence of an eccentricity equilibrium between gravitational scatterings, which increase eccentricities, and mergers, which damp them. Dynamical friction by residual disk gas plays a critical role in regulating mergers and in damping inclinations and eccentricities. Systems with moderate gas damping and high solid surfacemore » density spawn gas-enveloped super-Earths with tight spacings, small eccentricities, and small inclinations. Systems in which super-Earths coagulate without as much ambient gas, in disks with low solid surface density, produce rocky planets with wider spacings, larger eccentricities, and larger mutual inclinations. A combination of both populations can reproduce the observed distributions of spacings, period ratios, transiting planet multiplicities, and transit duration ratios exhibited by Kepler super-Earths. The two populations, both formed in situ, also help to explain observed trends of eccentricity versus planet size, and bulk density versus method of mass measurement (radial velocities versus transit timing variations). Simplifications made in this study—including the limited time span of the simulations, and the approximate treatments of gas dynamical friction and gas depletion history—should be improved on in future work to enable a detailed quantitative comparison to the observations.« less

Dynamic Response of a Magnetized Plasma to AN External Source: Application to Space and Solid State Plasmas

NASA Astrophysics Data System (ADS)

Zhou, Huai-Bei

This dissertation examines the dynamic response of a magnetoplasma to an external time-dependent current source. To achieve this goal a new method which combines analytic and numerical techniques to study the dynamic response of a 3-D magnetoplasma to a time-dependent current source imposed across the magnetic field was developed. The set of the cold electron and/or ion plasma equations and Maxwell's equations are first solved analytically in (k, omega)^ace; inverse Laplace and 3 -D complex Fast Fourier Transform (FFT) techniques are subsequently used to numerically transform the radiation fields and plasma currents from the (k, omega) ^ace to the (r, t) space. The dynamic responses of the electron plasma and of the compensated two-component plasma to external current sources are studied separately. The results show that the electron plasma responds to a time -varying current source imposed across the magnetic field by exciting whistler/helicon waves and forming of an expanding local current loop, induced by field aligned plasma currents. The current loop consists of two anti-parallel field-aligned current channels concentrated at the ends of the imposed current and a cross-field current region connecting these channels. The latter is driven by an electron Hall drift. A compensated two-component plasma responds to the same current source as following: (a) For slow time scales tau > Omega_sp{i}{-1} , it generates Alfven waves and forms a non-local current loop in which the ion polarization currents dominate the cross-field current; (b) For fast time scales tau < Omega_sp{i}{-1} , the dynamic response of the compensated two-component plasma is the same as that of the electron plasma. The characteristics of the current closure region are determined by the background plasma density, the magnetic field and the time scale of the current source. This study has applications to a diverse range of space and solid state plasma problems. These problems include current closure in emf inducing tethered satellite systems (TSS), generation of ELF/VLF waves by ionospheric heating, current closure and quasineutrality in thin magnetopause transitions, and short electromagnetic pulse generation in solid state plasmas. The cross-field current in TSS builds up on a time scale corresponding to the whistler waves and results in local current closure. Amplitude modulated HF ionospheric heating generates ELF/VLF waves by forming a horizontal magnetic dipole. The dipole is formed by the current closure in the modified region. For thin transition the time-dependent cross-field polarization field at the magnetopause could be neutralized by the formation of field aligned current loops that close by a cross-field electron Hall current. A moving current source in a solid state plasma results in microwave emission if the speed of the source exceeds the local phase velocity of the helicon or Alfven waves. Detailed analysis of the above problems is presented in the thesis.

Effect of bioaugmented inoculation on microbiota dynamics during solid-state fermentation of Daqu starter using autochthonous of Bacillus, Pediococcus, Wickerhamomyces and Saccharomycopsis.

PubMed

Li, Pan; Lin, Weifeng; Liu, Xiong; Wang, Xiaowen; Gan, Xing; Luo, Lixin; Lin, Wei-Tie

2017-02-01

Daqu, a traditional fermentation starter that is used for Chinese liquor and vinegar production, is still manufactured through a traditional spontaneous solid-state fermentation process with no selected microorganisms are intentionally inoculated. The aim of this work was to analyze the microbiota dynamics during the solid-state fermentation process of Daqu using a traditional and bioaugmented inoculation with autochthonous of Bacillus, Pediococcus, Saccharomycopsis and Wickerhamomyces at an industrial scale. Highly similar dynamics of physicochemical parameters, enzymatic activities and microbial communities were observed during the traditional and bioaugmented solid-state fermentation processes. Both in the two cases, groups of Streptophyta, Rickettsiales and Xanthomonadales only dominated the first two days, but Bacillales and Eurotiales became predominant members after 2 and 10 days fermentation, respectively. Phylotypes of Enterobacteriales, Lactobacillales, Saccharomycetales and Mucorales dominated the whole fermentation process. No significant difference (P > 0.05) in microbial structure was observed between the traditional and bioaugmented fermentation processes. However, slightly higher microbial richness was found during the bioaugmented fermentation process after 10 days fermentation. Our results reinforced the microbiota dynamic stability during the solid-state fermentation process of Daqu, and might aid in controlling the traditional Daqu manufacturing process. Copyright © 2016 Elsevier Ltd. All rights reserved.

Rupture and Spreading Dynamics of Lipid Membranes on a Solid Surface

NASA Astrophysics Data System (ADS)

Perazzo, Antonio; Shin, Sangwoo; Colosqui, Carlos; Young, Yuan-Nan; Stone, Howard A.

2017-11-01

The spreading of lipid membranes on solid surfaces is a dynamic phenomenon relevant to drug delivery, endocytosis, biofouling, and the synthesis of supported lipid bilayers. Current technological developments are limited by an incomplete understanding of the spreading and adhesion dynamics of a lipid bilayer under different physicochemical conditions. Here, we present recent experimental and theoretical results for the spreading of giant unilamellar vesicles (GUVs), where the vesicle shell consists of a lipid bilayer. In particular, we study the effect of different background ion concentrations, osmolarity mismatches between the interior and the exterior of the vesicles, and different surface chemistries of the glass substrate. In all of the studied cases, we observe a delay time before a GUV in contact with the solid surface eventually ruptures. The rupture kinetics and subsequent spreading dynamics is controlled by the ionic screening within the thin film of liquid between the vesicle and the surface. Different rupture mechanisms, mobilities of the spreading vesicle, and degrees of substrate coverage are observed by varying the electrolyte concentration, solid surface charge, and osmolarity mismatch.

Effects of gas periodic stimulation on key enzyme activity in gas double-dynamic solid state fermentation (GDD-SSF).

PubMed

Chen, Hongzhang; Shao, Meixue; Li, Hongqiang

2014-03-05

The heat and mass transfer have been proved to be the important factors in air pressure pulsation for cellulase production. However, as process of enzyme secretion, the cellulase formation has not been studied in the view of microorganism metabolism and metabolic key enzyme activity under air pressure pulsation condition. Two fermentation methods in ATPase activity, cellulase productivity, weight lose rate and membrane permeability were systematically compared. Results indicated that gas double-dynamic solid state fermentation had no obviously effect on cell membrane permeability. However, the relation between ATPase activity and weight loss rate was linearly dependent with r=0.9784. Meanwhile, the results also implied that gas periodic stimulation had apparently strengthened microbial metabolism through increasing ATPase activity during gas double-dynamic solid state fermentation, resulting in motivating the production of cellulase by Trichoderma reesei YG3. Therefore, the increase of ATPase activity would be another crucial factor to strengthen fermentation process for cellulase production under gas double-dynamic solid state fermentation. Copyright © 2013 Elsevier Inc. All rights reserved.

Planning Considerations. Sludge Treatment and Disposal Course #166. Instructor's Guide [and] Student Workbook.

ERIC Educational Resources Information Center

Carnegie, John W.

This lesson deals with special considerations that should be made when choosing a sludge solids management program, briefly describing the source of solids in wastewater and why they must be dealt with. The various solids handling processes and ultimate disposal methods are also briefly described, followed by a detailed discussion of the technical…

Molecular Dynamics and Morphology of High Performance Elastomers and Fibers by Solid State NMR

DTIC Science & Technology

2016-06-30

Distribution Unlimited UU UU UU UU 30-06-2016 1-Sep-2015 31-May-2016 Final Report: Molecular Dynamics and Morphology of High - Performance Elastomers and...non peer-reviewed journals: Final Report: Molecular Dynamics and Morphology of High -Performance Elastomers and Fibers by Solid-State NMR Report Title...Kanbargi 0.50 0.50 1 PERCENT_SUPPORTEDNAME FTE Equivalent: Total Number: Sub Contractors (DD882) Names of Faculty Supported Names of Under Graduate

Laboratory testing of gross solids removal devices.

DOT National Transportation Integrated Search

2005-05-01

This report details the outcome of tests carried out at the Hydraulics Laboratory : of the University of California, Davis to assess the performance of three : alternative Gross Solids Removal Devices (GSRDs) developed by Caltrans to : remove litter ...

Dynamic Modeling and Control Studies of a Two-Stage Bubbling Fluidized Bed Adsorber-Reactor for Solid-Sorbent CO{sub 2} Capture

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

Modekurti, Srinivasarao; Bhattacharyya, Debangsu; Zitney, Stephen E.

2013-07-31

A one-dimensional, non-isothermal, pressure-driven dynamic model has been developed for a two-stage bubbling fluidized bed (BFB) adsorber-reactor for solid-sorbent carbon dioxide (CO{sub 2}) capture using Aspen Custom Modeler® (ACM). The BFB model for the flow of gas through a continuous phase of downward moving solids considers three regions: emulsion, bubble, and cloud-wake. Both the upper and lower reactor stages are of overflow-type configuration, i.e., the solids leave from the top of each stage. In addition, dynamic models have been developed for the downcomer that transfers solids between the stages and the exit hopper that removes solids from the bottom ofmore » the bed. The models of all auxiliary equipment such as valves and gas distributor have been integrated with the main model of the two-stage adsorber reactor. Using the developed dynamic model, the transient responses of various process variables such as CO{sub 2} capture rate and flue gas outlet temperatures have been studied by simulating typical disturbances such as change in the temperature, flowrate, and composition of the incoming flue gas from pulverized coal-fired power plants. In control studies, the performance of a proportional-integral-derivative (PID) controller, feedback-augmented feedforward controller, and linear model predictive controller (LMPC) are evaluated for maintaining the overall CO{sub 2} capture rate at a desired level in the face of typical disturbances.« less

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

PubMed

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

2014-05-10

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

Solid-Liquid Interface Thermal Resistance Affects the Evaporation Rate of Droplets from a Surface: A Study of Perfluorohexane on Chromium Using Molecular Dynamics and Continuum Theory.

PubMed

Han, Haoxue; Schlawitschek, Christiane; Katyal, Naman; Stephan, Peter; Gambaryan-Roisman, Tatiana; Leroy, Frédéric; Müller-Plathe, Florian

2017-05-30

We study the role of solid-liquid interface thermal resistance (Kapitza resistance) on the evaporation rate of droplets on a heated surface by using a multiscale combination of molecular dynamics (MD) simulations and analytical continuum theory. We parametrize the nonbonded interaction potential between perfluorohexane (C 6 F 14 ) and a face-centered-cubic solid surface to reproduce the experimental wetting behavior of C 6 F 14 on black chromium through the solid-liquid work of adhesion (quantity directly related to the wetting angle). The thermal conductances between C 6 F 14 and (100) and (111) solid substrates are evaluated by a nonequilibrium molecular dynamics approach for a liquid pressure lower than 2 MPa. Finally, we examine the influence of the Kapitza resistance on evaporation of droplets in the vicinity of a three-phase contact line with continuum theory, where the thermal resistance of liquid layer is comparable with the Kapitza resistance. We determine the thermodynamic conditions under which the Kapitza resistance plays an important role in correctly predicting the evaporation heat flux.

Mechanisms of single bubble cleaning.

PubMed

Reuter, Fabian; Mettin, Robert

2016-03-01

The dynamics of collapsing bubbles close to a flat solid is investigated with respect to its potential for removal of surface attached particles. Individual bubbles are created by nanosecond Nd:YAG laser pulses focused into water close to glass plates contaminated with melamine resin micro-particles. The bubble dynamics is analysed by means of synchronous high-speed recordings. Due to the close solid boundary, the bubble collapses with the well-known liquid jet phenomenon. Subsequent microscopic inspection of the substrates reveals circular areas clean of particles after a single bubble generation and collapse event. The detailed bubble dynamics, as well as the cleaned area size, is characterised by the non-dimensional bubble stand-off γ=d/Rmax, with d: laser focus distance to the solid boundary, and Rmax: maximum bubble radius before collapse. We observe a maximum of clean area at γ≈0.7, a roughly linear decay of the cleaned circle radius for increasing γ, and no cleaning for γ>3.5. As the main mechanism for particle removal, rapid flows at the boundary are identified. Three different cleaning regimes are discussed in relation to γ: (I) For large stand-off, 1.8<γ<3.5, bubble collapse induced vortex flows touch down onto the substrate and remove particles without significant contact of the gas phase. (II) For small distances, γ<1.1, the bubble is in direct contact with the solid. Fast liquid flows at the substrate are driven by the jet impact with its subsequent radial spreading, and by the liquid following the motion of the collapsing and rebounding bubble wall. Both flows remove particles. Their relative timing, which depends sensitively on the exact γ, appears to determine the extension of the area with forces large enough to cause particle detachment. (III) At intermediate stand-off, 1.1<γ<1.8, only the second bubble collapse touches the substrate, but acts with cleaning mechanisms similar to an effective small γ collapse: particles are removed by the jet flow and the flow induced by the bubble wall oscillation. Furthermore, the observations reveal that the extent of direct bubble gas phase contact to the solid is partially smaller than the cleaned area, and it is concluded that three-phase contact line motion is not a major cause of particle removal. Finally, we find a relation of cleaning area vs. stand-off γ that deviates from literature data on surface erosion. This indicates that different effects are responsible for particle removal and for substrate damage. It is suggested that a trade-off of cleaning potential and damage risk for sensible surfaces might be achieved by optimising γ. Copyright © 2015 Elsevier B.V. All rights reserved.

Multiphysics Nuclear Thermal Rocket Thrust Chamber Analysis

NASA Technical Reports Server (NTRS)

Wang, Ten-See

2005-01-01

The objective of this effort is t o develop an efficient and accurate thermo-fluid computational methodology to predict environments for hypothetical thrust chamber design and analysis. The current task scope is to perform multidimensional, multiphysics analysis of thrust performance and heat transfer analysis for a hypothetical solid-core, nuclear thermal engine including thrust chamber and nozzle. The multiphysics aspects of the model include: real fluid dynamics, chemical reactivity, turbulent flow, and conjugate heat transfer. The model will be designed to identify thermal, fluid, and hydrogen environments in all flow paths and materials. This model would then be used to perform non- nuclear reproduction of the flow element failures demonstrated in the Rover/NERVA testing, investigate performance of specific configurations and assess potential issues and enhancements. A two-pronged approach will be employed in this effort: a detailed analysis of a multi-channel, flow-element, and global modeling of the entire thrust chamber assembly with a porosity modeling technique. It is expected that the detailed analysis of a single flow element would provide detailed fluid, thermal, and hydrogen environments for stress analysis, while the global thrust chamber assembly analysis would promote understanding of the effects of hydrogen dissociation and heat transfer on thrust performance. These modeling activities will be validated as much as possible by testing performed by other related efforts.

Model-free estimation of the effective correlation time for C–H bond reorientation in amphiphilic bilayers: {sup 1}H–{sup 13}C solid-state NMR and MD simulations

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

Ferreira, Tiago Mendes, E-mail: tiago.ferreira@fkem1.lu.se; Physical Chemistry, Lund University, P.O. Box 124, SE-221 00 Lund; Ollila, O. H. Samuli

2015-01-28

Molecular dynamics (MD) simulations give atomically detailed information on structure and dynamics in amphiphilic bilayer systems on timescales up to about 1 μs. The reorientational dynamics of the C–H bonds is conventionally verified by measurements of {sup 13}C or {sup 2}H nuclear magnetic resonance (NMR) longitudinal relaxation rates R{sub 1}, which are more sensitive to motional processes with correlation times close to the inverse Larmor frequency, typically around 1-10 ns on standard NMR instrumentation, and are thus less sensitive to the 10-1000 ns timescale motion that can be observed in the MD simulations. We propose an experimental procedure for atomicallymore » resolved model-free estimation of the C–H bond effective reorientational correlation time τ{sub e}, which includes contributions from the entire range of all-atom MD timescales and that can be calculated directly from the MD trajectories. The approach is based on measurements of {sup 13}C R{sub 1} and R{sub 1ρ} relaxation rates, as well as {sup 1}H−{sup 13}C dipolar couplings, and is applicable to anisotropic liquid crystalline lipid or surfactant systems using a conventional solid-state NMR spectrometer and samples with natural isotopic composition. The procedure is demonstrated on a fully hydrated lamellar phase of 1-palmitoyl-2-oleoyl-phosphatidylcholine, yielding values of τ{sub e} from 0.1 ns for the methyl groups in the choline moiety and at the end of the acyl chains to 3 ns for the g{sub 1} methylene group of the glycerol backbone. MD simulations performed with a widely used united-atom force-field reproduce the τ{sub e}-profile of the major part of the acyl chains but underestimate the dynamics of the glycerol backbone and adjacent molecular segments. The measurement of experimental τ{sub e}-profiles can be used to study subtle effects on C–H bond reorientational motions in anisotropic liquid crystals, as well as to validate the C–H bond reorientation dynamics predicted in MD simulations of amphiphilic bilayers such as lipid membranes.« less

Molecular dynamics analysis of a equilibrium nanoscale droplet on a solid surface with periodic roughness

NASA Astrophysics Data System (ADS)

Furuta, Yuma; Surblys, Donatas; Yamaguchi, Yastaka

2016-11-01

Molecular dynamics simulations of the equilibrium wetting behavior of hemi-cylindrical argon droplets on solid surfaces with a periodic roughness were carried out. The rough solid surface is located at the bottom of the calculation cell with periodic boundary conditions in surface lateral directions and mirror boundary condition at the top boundary. Similar to on a smooth surface, the change of the cosine of the droplet contact angle was linearly correlated to the potential well depth of the inter-atomic interaction between liquid and solid on a surface with a short roughness period while the correlation was deviated on one with a long roughness period. To further investigate this feature, solid-liquid, solid-vapor interfacial free energies per unit projected area of solid surface were evaluated by using the thermodynamic integration method in independent quasi-one-dimensional simulation systems with a liquid-solid interface or vapor-solid interface on various rough solid surfaces at a constant pressure. The cosine of the apparent contact angles estimated from the density profile of the droplet systems corresponded well with ones calculated from Young's equation using the interfacial energies evaluated in the quasi-one dimensional systems.

Simulation technique for slurries interacting with moving parts and deformable solids with applications

NASA Astrophysics Data System (ADS)

Mutabaruka, Patrick; Kamrin, Ken

2018-04-01

A numerical method for particle-laden fluids interacting with a deformable solid domain and mobile rigid parts is proposed and implemented in a full engineering system. The fluid domain is modeled with a lattice Boltzmann representation, the particles and rigid parts are modeled with a discrete element representation, and the deformable solid domain is modeled using a Lagrangian mesh. The main issue of this work, since separately each of these methods is a mature tool, is to develop coupling and model-reduction approaches in order to efficiently simulate coupled problems of this nature, as in various geological and engineering applications. The lattice Boltzmann method incorporates a large eddy simulation technique using the Smagorinsky turbulence model. The discrete element method incorporates spherical and polyhedral particles for stiff contact interactions. A neo-Hookean hyperelastic model is used for the deformable solid. We provide a detailed description of how to couple the three solvers within a unified algorithm. The technique we propose for rubber modeling/coupling exploits a simplification that prevents having to solve a finite-element problem at each time step. We also developed a technique to reduce the domain size of the full system by replacing certain zones with quasi-analytic solutions, which act as effective boundary conditions for the lattice Boltzmann method. The major ingredients of the routine are separately validated. To demonstrate the coupled method in full, we simulate slurry flows in two kinds of piston valve geometries. The dynamics of the valve and slurry are studied and reported over a large range of input parameters.

Mechanisms of amyloid formation revealed by solution NMR

PubMed Central

Karamanos, Theodoros K.; Kalverda, Arnout P.; Thompson, Gary S.; Radford, Sheena E.

2015-01-01

Amyloid fibrils are proteinaceous elongated aggregates involved in more than fifty human diseases. Recent advances in electron microscopy and solid state NMR have allowed the characterization of fibril structures to different extents of refinement. However, structural details about the mechanism of fibril formation remain relatively poorly defined. This is mainly due to the complex, heterogeneous and transient nature of the species responsible for assembly; properties that make them difficult to detect and characterize in structural detail using biophysical techniques. The ability of solution NMR spectroscopy to investigate exchange between multiple protein states, to characterize transient and low-population species, and to study high molecular weight assemblies, render NMR an invaluable technique for studies of amyloid assembly. In this article we review state-of-the-art solution NMR methods for investigations of: (a) protein dynamics that lead to the formation of aggregation-prone species; (b) amyloidogenic intrinsically disordered proteins; and (c) protein–protein interactions on pathway to fibril formation. Together, these topics highlight the power and potential of NMR to provide atomic level information about the molecular mechanisms of one of the most fascinating problems in structural biology. PMID:26282197

Detailed Investigation of Self-Similarity of Strong Shock Reflection Phenomena

NASA Astrophysics Data System (ADS)

Kobayashi, Susumu; Adachi, Takashi

2012-04-01

This paper experimentally investigates the validity of self-similarity of strong shock reflection phenomena in a shock tube. The models used for the shock-tube experiment are ordinary wedges with various reflecting wedge angles. The triple-point trajectory is approximately a straight line through the wedge apex for each reflecting wedge. However, a detailed measurement of the angle made by the incident and reflected shocks shows that the wave angle varies as the incident shock proceeds. This means that the shock reflection configuration deviates from self-similarity. The most remarkable phenomenon is the dynamic transition from regular to Mach reflection during shock propagation, where the validity of self-similarity breaks down. The flow-field behind the Mach stem is subsonic with respect to the triple point, so the condition on the solid boundary can catch up with the triple point and affect the flow around it. We also explain why the discrepancy between theory and experiment has gone unnoticed for strong shock waves and demonstrate that it is due to the transport properties of the fluid, such as the viscosity.

Mechanical Tunneling in Solid Rock

DOT National Transportation Integrated Search

1979-12-01

This report introduces the principles of mchanized tunneling and provides detailed guidelines for practical application. The subject is introduced with a detailed review of technical aspects and terms relating to mchanized tunneling. It discusses the...

Dynamic interaction of two-phase debris flow with pyramidal defense structures: An optimal strategy to efficiently protecting the desired area

NASA Astrophysics Data System (ADS)

Kattel, Parameshwari; Kafle, Jeevan; Fischer, Jan-Thomas; Mergili, Martin; Tuladhar, Bhadra Man; Pudasaini, Shiva P.

2017-04-01

In this work we analyze the dynamic interaction of two phase debris flows with pyramidal obstacles. To simulate the dynamic interaction of two-phase debris flow (a mixture of solid particles and viscous fluid) with obstacles of different dimensions and orientations, we employ the general two-phase mass flow model (Pudasaini, 2012). The model consists of highly non-linear partial differential equations representing the mass and momentum conservations for both solid and fluid. Besides buoyancy, the model includes some dominant physical aspects of the debris flows such as generalized drag, virtual mass and non-Newtonian viscous stress as induced by the gradient of solid-volume-fraction. Simulations are performed with high-resolution numerical schemes to capture essential dynamics, including the strongly re-directed flow with multiple stream lines, mass arrest and debris-vacuum generation when the rapidly cascading debris mass suddenly encounters the obstacle. The solid and fluid phases show fundamentally different interactions with obstacles, flow spreading and dispersions, run-out dynamics, and deposition morphology. A forward-facing pyramid deflects the mass wider, and a rearward-facing pyramid arrests a portion of solid-mass at its front. Our basic study reveals that appropriately installed obstacles, their dimensions and orientations have a significant influence on the flow dynamics, material redistribution and redirection. The precise knowledge of the change in dynamics is of great importance for the optimal and effective protection of designated areas along the mountain slopes and the runout zones. Further important results are, that specific installations lead to redirect either solid, or fluid, or both, in the desired amounts and directions. The present method of the complex interactions of real two-phase mass flows with the obstacles may help us to construct defense structures and to design advanced and physics-based engineering solutions for the prevention and mitigation of natural hazards caused by geophysical mass flows. References: Pudasaini, S. P. (2012): A general two-phase debris flow model. J. Geophys. Res. 117, F03010, doi: 10.1029/ 2011JF002186.

Fluorescence-based strategies to investigate the structure and dynamics of aptamer-ligand complexes

NASA Astrophysics Data System (ADS)

Perez-Gonzalez, Cibran; Lafontaine, Daniel; Penedo, J.

2016-08-01

In addition to the helical nature of double-stranded DNA and RNA, single-stranded oligonucleotides can arrange themselves into tridimensional structures containing loops, bulges, internal hairpins and many other motifs. This ability has been used for more than two decades to generate oligonucleotide sequences, so-called aptamers, that can recognize certain metabolites with high affinity and specificity. More recently, this library of artificially-generated nucleic acid aptamers has been expanded by the discovery that naturally occurring RNA sequences control bacterial gene expression in response to cellular concentration of a given metabolite. The application of fluorescence methods has been pivotal to characterize in detail the structure and dynamics of these aptamer-ligand complexes in solution. This is mostly due to the intrinsic high sensitivity of fluorescence methods and also to significant improvements in solid-phase synthesis, post-synthetic labelling strategies and optical instrumentation that took place during the last decade. In this work, we provide an overview of the most widely employed fluorescence methods to investigate aptamer structure and function by describing the use of aptamers labelled with a single dye in fluorescence quenching and anisotropy assays. The use of 2-aminopurine as a fluorescent analog of adenine to monitor local changes in structure and fluorescence resonance energy transfer (FRET) to follow long-range conformational changes is also covered in detail. The last part of the review is dedicated to the application of fluorescence techniques based on single-molecule microscopy, a technique that has revolutionized our understanding of nucleic acid structure and dynamics. We finally describe the advantages of monitoring ligand-binding and conformational changes, one molecule at a time, to decipher the complexity of regulatory aptamers and summarize the emerging folding and ligand-binding models arising from the application of these single-molecule FRET microscopy techniques.

Fluorescence-Based Strategies to Investigate the Structure and Dynamics of Aptamer-Ligand Complexes

PubMed Central

Perez-Gonzalez, Cibran; Lafontaine, Daniel A.; Penedo, J. Carlos

2016-01-01

In addition to the helical nature of double-stranded DNA and RNA, single-stranded oligonucleotides can arrange themselves into tridimensional structures containing loops, bulges, internal hairpins and many other motifs. This ability has been used for more than two decades to generate oligonucleotide sequences, so-called aptamers, that can recognize certain metabolites with high affinity and specificity. More recently, this library of artificially-generated nucleic acid aptamers has been expanded by the discovery that naturally occurring RNA sequences control bacterial gene expression in response to cellular concentration of a given metabolite. The application of fluorescence methods has been pivotal to characterize in detail the structure and dynamics of these aptamer-ligand complexes in solution. This is mostly due to the intrinsic high sensitivity of fluorescence methods and also to significant improvements in solid-phase synthesis, post-synthetic labeling strategies and optical instrumentation that took place during the last decade. In this work, we provide an overview of the most widely employed fluorescence methods to investigate aptamer structure and function by describing the use of aptamers labeled with a single dye in fluorescence quenching and anisotropy assays. The use of 2-aminopurine as a fluorescent analog of adenine to monitor local changes in structure and fluorescence resonance energy transfer (FRET) to follow long-range conformational changes is also covered in detail. The last part of the review is dedicated to the application of fluorescence techniques based on single-molecule microscopy, a technique that has revolutionized our understanding of nucleic acid structure and dynamics. We finally describe the advantages of monitoring ligand-binding and conformational changes, one molecule at a time, to decipher the complexity of regulatory aptamers and summarize the emerging folding and ligand-binding models arising from the application of these single-molecule FRET microscopy techniques. PMID:27536656

Extending atomistic simulation timescale in solid/liquid systems: crystal growth from solution by a parallel-replica dynamics and continuum hybrid method.

PubMed

Lu, Chun-Yaung; Voter, Arthur F; Perez, Danny

2014-01-28

Deposition of solid material from solution is ubiquitous in nature. However, due to the inherent complexity of such systems, this process is comparatively much less understood than deposition from a gas or vacuum. Further, the accurate atomistic modeling of such systems is computationally expensive, therefore leaving many intriguing long-timescale phenomena out of reach. We present an atomistic/continuum hybrid method for extending the simulation timescales of dynamics at solid/liquid interfaces. We demonstrate the method by simulating the deposition of Ag on Ag (001) from solution with a significant speedup over standard MD. The results reveal specific features of diffusive deposition dynamics, such as a dramatic increase in the roughness of the film.

First-principles quantum-mechanical investigations of biomass conversion at the liquid-solid interfaces

NASA Astrophysics Data System (ADS)

Dang, Hongli; Xue, Wenhua; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

2014-03-01

We report first-principles density-functional calculations and ab initio molecular dynamics (MD) simulations for the reactions involving furfural, which is an important intermediate in biomass conversion, at the catalytic liquid-solid interfaces. The different dynamic processes of furfural at the water-Cu(111) and water-Pd(111) interfaces suggest different catalytic reaction mechanisms for the conversion of furfural. Simulations for the dynamic processes with and without hydrogen demonstrate the importance of the liquid-solid interface as well as the presence of hydrogen in possible catalytic reactions including hydrogenation and decarbonylation of furfural. Supported by DOE (DE-SC0004600). This research used the supercomputer resources of the XSEDE, the NERSC Center, and the Tandy Supercomputing Center.

Real-Time Time-Frequency Two-Dimensional Imaging of Ultrafast Transient Signals in Solid-State Organic Materials

PubMed Central

Takeda, Jun; Ishida, Akihiro; Makishima, Yoshinori; Katayama, Ikufumi

2010-01-01

In this review, we demonstrate a real-time time-frequency two-dimensional (2D) pump-probe imaging spectroscopy implemented on a single shot basis applicable to excited-state dynamics in solid-state organic and biological materials. Using this technique, we could successfully map ultrafast time-frequency 2D transient absorption signals of β-carotene in solid films with wide temporal and spectral ranges having very short accumulation time of 20 ms per unit frame. The results obtained indicate the high potential of this technique as a powerful and unique spectroscopic tool to observe ultrafast excited-state dynamics of organic and biological materials in solid-state, which undergo rapid photodegradation. PMID:22399879

A detail enhancement and dynamic range adjustment algorithm for high dynamic range images

NASA Astrophysics Data System (ADS)

Xu, Bo; Wang, Huachuang; Liang, Mingtao; Yu, Cong; Hu, Jinlong; Cheng, Hua

2014-08-01

Although high dynamic range (HDR) images contain large amounts of information, they have weak texture and low contrast. What's more, these images are difficult to be reproduced on low dynamic range displaying mediums. If much more information is to be acquired when these images are displayed on PCs, some specific transforms, such as compressing the dynamic range, enhancing the portions of little difference in original contrast and highlighting the texture details on the premise of keeping the parts of large contrast, are needed. To this ends, a multi-scale guided filter enhancement algorithm which derives from the single-scale guided filter based on the analysis of non-physical model is proposed in this paper. Firstly, this algorithm decomposes the original HDR images into base image and detail images of different scales, and then it adaptively selects a transform function which acts on the enhanced detail images and original images. By comparing the treatment effects of HDR images and low dynamic range (LDR) images of different scene features, it proves that this algorithm, on the basis of maintaining the hierarchy and texture details of images, not only improves the contrast and enhances the details of images, but also adjusts the dynamic range well. Thus, it is much suitable for human observation or analytical processing of machines.

Propellant grain dynamics in aft attach ring of shuttle solid rocket booster

NASA Technical Reports Server (NTRS)

Verderaime, V.

1979-01-01

An analytical technique for implementing simultaneously the temperature, dynamic strain, real modulus, and frequency properties of solid propellant in an unsymmetrical vibrating ring mode is presented. All dynamic parameters and sources are defined for a free vibrating ring-grain structure with initial displacement and related to a forced vibrating system to determine the change in real modulus. Propellant test data application is discussed. The technique was developed to determine the aft attach ring stiffness of the shuttle booster at lift-off.

Wetting kinetics of nanodroplets on lyophilic nanopillar-arrayed surfaces: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Zong, Diyuan; Yang, Zhen; Duan, Yuanyuan

2017-10-01

Wetting kinetics of water droplets on substrates with lyophilic nanopillars was investigated using molecular dynamics simulations. Early spreading of the droplet is hindered by the nanopillars because of the penetration of the liquid which induce an extra dissipation in the droplet. Droplet spreading is mainly controlled by liquid viscosity and surface tension and not dependent on solid wettability. Propagation of the fringe film is hindered by the enhanced solid wettability because of the energy barrier introduced by the interaction between water molecules and nanopillars which increase with solid wettability.

Architecture, Voltage, and Components for a Turboelectric Distributed Propulsion Electric Grid (AVC-TeDP)

NASA Technical Reports Server (NTRS)

Gemin, Paul; Kupiszewski, Tom; Radun, Arthur; Pan, Yan; Lai, Rixin; Zhang, Di; Wang, Ruxi; Wu, Xinhui; Jiang, Yan; Galioto, Steve;

Dislocation nucleation facilitated by atomic segregation

NASA Astrophysics Data System (ADS)

Zou, Lianfeng; Yang, Chaoming; Lei, Yinkai; Zakharov, Dmitri; Wiezorek, Jörg M. K.; Su, Dong; Yin, Qiyue; Li, Jonathan; Liu, Zhenyu; Stach, Eric A.; Yang, Judith C.; Qi, Liang; Wang, Guofeng; Zhou, Guangwen

2018-01-01

Surface segregation--the enrichment of one element at the surface, relative to the bulk--is ubiquitous to multi-component materials. Using the example of a Cu-Au solid solution, we demonstrate that compositional variations induced by surface segregation are accompanied by misfit strain and the formation of dislocations in the subsurface region via a surface diffusion and trapping process. The resulting chemically ordered surface regions acts as an effective barrier that inhibits subsequent dislocation annihilation at free surfaces. Using dynamic, atomic-scale resolution electron microscopy observations and theory modelling, we show that the dislocations are highly active, and we delineate the specific atomic-scale mechanisms associated with their nucleation, glide, climb, and annihilation at elevated temperatures. These observations provide mechanistic detail of how dislocations nucleate and migrate at heterointerfaces in dissimilar-material systems.

7. DETAIL OF TOP CHORD/END POST CONNECTION. THE TOPS OF ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

7. DETAIL OF TOP CHORD/END POST CONNECTION. THE TOPS OF BOTH MEMBERS ARE COVERED WITH SOLID PLATES. - Montgomery County Bridge No. 221, Metz Road spanning Towamencin Creek, Skippack, Montgomery County, PA

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

NASA Astrophysics Data System (ADS)

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

2015-11-01

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

Electrochemical Quartz Crystal Microbalance with Dissipation Real-Time Hydrodynamic Spectroscopy of Porous Solids in Contact with Liquids.

PubMed

Sigalov, Sergey; Shpigel, Netanel; Levi, Mikhael D; Feldberg, Moshe; Daikhin, Leonid; Aurbach, Doron

2016-10-18

Using multiharmonic electrochemical quartz crystal microbalance with dissipation (EQCM-D) monitoring, a new method of characterization of porous solids in contact with liquids has been developed. The dynamic gravimetric information on the growing, dissolving, or stationary stored solid deposits is supplemented by their precise in-operando porous structure characterization on a mesoscopic scale. We present a very powerful method of quartz-crystal admittance modeling of hydrodynamic solid-liquid interactions in order to extract the porous structure parameters of solids during their formation in real time, using different deposition modes. The unique hydrodynamic spectroscopic characterization of electrolytic and rf-sputtered solid Cu coatings that we use for our "proof of concept" provides a new strategy for probing various electrochemically active thin and thick solid deposits, thereby offering inexpensive, noninvasive, and highly efficient quantitative control over their properties. A broad spectrum of applications of our method is proposed, from various metal electroplating and finishing technologies to deeper insight into dynamic build-up and subsequent development of solid-electrolyte interfaces in the operation of Li-battery electrodes, as well as monitoring hydrodynamic consequences of metal corrosion, and growth of biomass coatings (biofouling) on different solid surfaces in seawater.

Molecular dynamics modelling of solidification in metals

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

Boercker, D.B.; Belak, J.; Glosli, J.

1997-12-31

Molecular dynamics modeling is used to study the solidification of metals at high pressure and temperature. Constant pressure MD is applied to a simulation cell initially filled with both solid and molten metal. The solid/liquid interface is tracked as a function of time, and the data are used to estimate growth rates of crystallites at high pressure and temperature in Ta and Mg.

Understanding the Low-Energy Dynamics of Inorganic Fullerene-Like WS2 Nanoparticles

NASA Astrophysics Data System (ADS)

Luttrell, R. D.; Rosentsveig, R.

2005-03-01

Inorganic fullerene-like nanoparticles are attracting attention due to their outstanding solid-state lubricating behavior. We present the vibrational response of inorganic fullerene-like WS2 nanoparticles and discuss the effects of local strain and effective charge on the dynamics of this material. We compare these results to those of the chemically identical (but morphologically different) layered solid.

A study to evaluate STS heads-up ascent trajectory performance employing a minimum-Hamiltonian optimization strategy

NASA Technical Reports Server (NTRS)

Sinha, Sujit

1988-01-01

A study was conducted to evaluate the performance implications of a heads-up ascent flight design for the Space Transportation System, as compared to the current heads-down flight mode. The procedure involved the use of the Minimum Hamiltonian Ascent Shuttle Trajectory Evaluation Program, which is a three-degree-of-freedom moment balance simulation of shuttle ascent. A minimum-Hamiltonian optimization strategy was employed to maximize injection weight as a function of maximum dynamic pressure constraint and Solid Rocket Motor burnrate. Performance Reference Mission Four trajectory groundrules were used for consistency. The major conclusions are that for heads-up ascent and a mission nominal design maximum dynamic pressure value of 680 psf, the optimum solid motor burnrate is 0.394 ips, which produces a performance enhancement of 4293 lbm relative to the baseline heads-down ascent, with 0.368 ips burnrate solid motors and a 680 psf dynamic pressure constraint. However, no performance advantage exists for heads-up flight if the current Solid Rocket Motor target burnrate of 0.368 ips is used. The advantage of heads-up ascent flight employing the current burnrate is that Space Shuttle Main Engine throttling for dynamic pressure control is not necessary.

Molecular and Silica-Supported Molybdenum Alkyne Metathesis Catalysts: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR, and Chemical Shift Analysis.

PubMed

Estes, Deven P; Gordon, Christopher P; Fedorov, Alexey; Liao, Wei-Chih; Ehrhorn, Henrike; Bittner, Celine; Zier, Manuel Luca; Bockfeld, Dirk; Chan, Ka Wing; Eisenstein, Odile; Raynaud, Christophe; Tamm, Matthias; Copéret, Christophe

2017-12-06

Molybdenum-based molecular alkylidyne complexes of the type [MesC≡Mo{OC(CH 3 ) 3-x (CF 3 ) x } 3 ] (MoF 0 , x = 0; MoF 3 , x = 1; MoF 6 , x = 2; MoF 9 , x = 3; Mes = 2,4,6-trimethylphenyl) and their silica-supported analogues are prepared and characterized at the molecular level, in particular by solid-state NMR, and their alkyne metathesis catalytic activity is evaluated. The 13 C NMR chemical shift of the alkylidyne carbon increases with increasing number of fluorine atoms on the alkoxide ligands for both molecular and supported catalysts but with more shielded values for the supported complexes. The activity of these catalysts increases in the order MoF 0 < MoF 3 < MoF 6 before sharply decreasing for MoF 9 , with a similar effect for the supported systems (MoF 0 ≈ MoF 9 < MoF 6 < MoF 3 ). This is consistent with the different kinetic behavior (zeroth order in alkyne for MoF 9 derivatives instead of first order for the others) and the isolation of stable metallacyclobutadiene intermediates of MoF 9 for both molecular and supported species. Detailed solid-state NMR analysis of molecular and silica-supported metal alkylidyne catalysts coupled with DFT/ZORA calculations rationalize the NMR spectroscopic signatures and discernible activity trends at the frontier orbital level: (1) increasing the number of fluorine atoms lowers the energy of the π*(M≡C) orbital, explaining the more deshielded chemical shift values; it also leads to an increased electrophilicity and higher reactivity for catalysts up to MoF 6 , prior to a sharp decrease in reactivity for MoF 9 due to the formation of stable metallacyclobutadiene intermediates; (2) the silica-supported catalysts are less active than their molecular analogues because they are less electrophilic and dynamic, as revealed by their 13 C NMR chemical shift tensors.

The case of the missing visual details: Occlusion and long-term visual memory.

PubMed

Williams, Carrick C; Burkle, Kyle A

2017-10-01

To investigate the critical information in long-term visual memory representations of objects, we used occlusion to emphasize 1 type of information or another. By occluding 1 solid side of the object (e.g., top 50%) or by occluding 50% of the object with stripes (like a picket fence), we emphasized visible information about the object, processing the visible details in the former and the object's overall form in the latter. On a token discrimination test, surprisingly, memory for solid or stripe occluded objects at either encoding (Experiment 1) or test (Experiment 2) was the same. In contrast, when occluded objects matched at encoding and test (Experiment 3) or when the occlusion shifted, revealing the entire object piecemeal (Experiment 4), memory was better for solid compared with stripe occluded objects, indicating that objects are represented differently in long-term visual memory. Critically, we also found that when the task emphasized remembering exactly what was shown, memory performance in the more detailed solid occlusion condition exceeded that in the stripe condition (Experiment 5). However, when the task emphasized the whole object form, memory was better in the stripe condition (Experiment 6) than in the solid condition. We argue that long-term visual memory can represent objects flexibly, and task demands can interact with visual information, allowing the viewer to cope with changing real-world visual environments. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Kinetics of liquid-mediated crystallization of amorphous Ge from multi-frame dynamic transmission electron microscopy

DOE PAGES

Santala, M. K.; Raoux, S.; Campbell, G. H.

2015-12-24

The kinetics of laser-induced, liquid-mediated crystallization of amorphous Ge thin films were studied using multi-frame dynamic transmission electron microscopy (DTEM), a nanosecond-scale photo-emission transmission electron microscopy technique. In these experiments, high temperature gradients are established in thin amorphous Ge films with a 12-ns laser pulse with a Gaussian spatial profile. The hottest region at the center of the laser spot crystallizes in ~100 ns and becomes nano-crystalline. Over the next several hundred nanoseconds crystallization continues radially outward from the nano-crystalline region forming elongated grains, some many microns long. The growth rate during the formation of these radial grains is measuredmore » with time-resolved imaging experiments. Crystal growth rates exceed 10 m/s, which are consistent with crystallization mediated by a very thin, undercooled transient liquid layer, rather than a purely solid-state transformation mechanism. The kinetics of this growth mode have been studied in detail under steady-state conditions, but here we provide a detailed study of liquid-mediated growth in high temperature gradients. Unexpectedly, the propagation rate of the crystallization front was observed to remain constant during this growth mode even when passing through large local temperature gradients, in stark contrast to other similar studies that suggested the growth rate changed dramatically. As a result, the high throughput of multi-frame DTEM provides gives a more complete picture of the role of temperature and temperature gradient on laser crystallization than previous DTEM experiments.« less

Kinetics of liquid-mediated crystallization of amorphous Ge from multi-frame dynamic transmission electron microscopy

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

Santala, M. K., E-mail: melissa.santala@oregonstate.edu; Campbell, G. H.; Raoux, S.

2015-12-21

The kinetics of laser-induced, liquid-mediated crystallization of amorphous Ge thin films were studied using multi-frame dynamic transmission electron microscopy (DTEM), a nanosecond-scale photo-emission transmission electron microscopy technique. In these experiments, high temperature gradients are established in thin amorphous Ge films with a 12-ns laser pulse with a Gaussian spatial profile. The hottest region at the center of the laser spot crystallizes in ∼100 ns and becomes nano-crystalline. Over the next several hundred nanoseconds crystallization continues radially outward from the nano-crystalline region forming elongated grains, some many microns long. The growth rate during the formation of these radial grains is measured withmore » time-resolved imaging experiments. Crystal growth rates exceed 10 m/s, which are consistent with crystallization mediated by a very thin, undercooled transient liquid layer, rather than a purely solid-state transformation mechanism. The kinetics of this growth mode have been studied in detail under steady-state conditions, but here we provide a detailed study of liquid-mediated growth in high temperature gradients. Unexpectedly, the propagation rate of the crystallization front was observed to remain constant during this growth mode even when passing through large local temperature gradients, in stark contrast to other similar studies that suggested the growth rate changed dramatically. The high throughput of multi-frame DTEM provides gives a more complete picture of the role of temperature and temperature gradient on laser crystallization than previous DTEM experiments.« less

Single crystals of metal solid solutions

NASA Technical Reports Server (NTRS)

Miller, J. F.; Austin, A. E.; Richard, N.; Griesenauer, N. M.; Moak, D. P.; Mehrabian, M. R.; Gelles, S. H.

1974-01-01

The following definitions were sought in the research on single crystals of metal solid solutions: (1) the influence of convection and/or gravity present during crystallization on the substructure of a metal solid solution; (2) the influence of a magnetic field applied during crystallization on the substructure of a metal solid solution; and (3) requirements for a space flight experiment to verify the results. Growth conditions for the selected silver-zinc alloy system are described, along with pertinent technical and experimental details of the project.

Computer animation challenges for computational fluid dynamics

NASA Astrophysics Data System (ADS)

Vines, Mauricio; Lee, Won-Sook; Mavriplis, Catherine

2012-07-01

Computer animation requirements differ from those of traditional computational fluid dynamics (CFD) investigations in that visual plausibility and rapid frame update rates trump physical accuracy. We present an overview of the main techniques for fluid simulation in computer animation, starting with Eulerian grid approaches, the Lattice Boltzmann method, Fourier transform techniques and Lagrangian particle introduction. Adaptive grid methods, precomputation of results for model reduction, parallelisation and computation on graphical processing units (GPUs) are reviewed in the context of accelerating simulation computations for animation. A survey of current specific approaches for the application of these techniques to the simulation of smoke, fire, water, bubbles, mixing, phase change and solid-fluid coupling is also included. Adding plausibility to results through particle introduction, turbulence detail and concentration on regions of interest by level set techniques has elevated the degree of accuracy and realism of recent animations. Basic approaches are described here. Techniques to control the simulation to produce a desired visual effect are also discussed. Finally, some references to rendering techniques and haptic applications are mentioned to provide the reader with a complete picture of the challenges of simulating fluids in computer animation.

Optimization strategies for molecular dynamics programs on Cray computers and scalar work stations

NASA Astrophysics Data System (ADS)

Unekis, Michael J.; Rice, Betsy M.

1994-12-01

We present results of timing runs and different optimization strategies for a prototype molecular dynamics program that simulates shock waves in a two-dimensional (2-D) model of a reactive energetic solid. The performance of the program may be improved substantially by simple changes to the Fortran or by employing various vendor-supplied compiler optimizations. The optimum strategy varies among the machines used and will vary depending upon the details of the program. The effect of various compiler options and vendor-supplied subroutine calls is demonstrated. Comparison is made between two scalar workstations (IBM RS/6000 Model 370 and Model 530) and several Cray supercomputers (X-MP/48, Y-MP8/128, and C-90/16256). We find that for a scientific application program dominated by sequential, scalar statements, a relatively inexpensive high-end work station such as the IBM RS/60006 RISC series will outperform single processor performance of the Cray X-MP/48 and perform competitively with single processor performance of the Y-MP8/128 and C-9O/16256.

Advanced fusion welding processes, solid state joining and a successful marriage. [production of aerospace structures

NASA Technical Reports Server (NTRS)

Miller, F. R.

1972-01-01

Joining processes for aerospace systems combine fusion welding and solid state joining during production of metal structures. Detailed characteristics of electron beam welding, plasma arc welding, diffusion welding, inertia welding and weldbond processes are discussed.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Constitutional Dynamics of Metal-Organic Motifs on a Au(111) Surface.

PubMed

Kong, Huihui; Zhang, Chi; Xie, Lei; Wang, Likun; Xu, Wei

2016-06-13

Constitutional dynamic chemistry (CDC), including both dynamic covalent chemistry and dynamic noncovalent chemistry, relies on reversible formation and breakage of bonds to achieve continuous changes in constitution by reorganization of components. In this regard, CDC is considered to be an efficient and appealing strategy for selective fabrication of surface nanostructures by virtue of dynamic diversity. Although constitutional dynamics of monolayered structures has been recently demonstrated at liquid/solid interfaces, most of molecular reorganization/reaction processes were thought to be irreversible under ultrahigh vacuum (UHV) conditions where CDC is therefore a challenge to be achieved. Here, we have successfully constructed a system that presents constitutional dynamics on a solid surface based on dynamic coordination chemistry, in which selective formation of metal-organic motifs is achieved under UHV conditions. The key to making this reversible switching successful is the molecule-substrate interaction as revealed by DFT calculations. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Buckling Causes Nonlinear Dynamics of Filamentous Viruses Driven through Nanopores.

PubMed

McMullen, Angus; de Haan, Hendrick W; Tang, Jay X; Stein, Derek

2018-02-16

Measurements and Langevin dynamics simulations of filamentous viruses driven through solid-state nanopores reveal a superlinear rise in the translocation velocity with driving force. The mobility also scales with the length of the virus in a nontrivial way that depends on the force. These dynamics are consequences of the buckling of the leading portion of a virus as it emerges from the nanopore and is put under compressive stress by the viscous forces it encounters. The leading tip of a buckled virus stalls and this reduces the total viscous drag force. We present a scaling theory that connects the solid mechanics to the nonlinear dynamics of polyelectrolytes translocating nanopores.

Buckling Causes Nonlinear Dynamics of Filamentous Viruses Driven through Nanopores

NASA Astrophysics Data System (ADS)

McMullen, Angus; de Haan, Hendrick W.; Tang, Jay X.; Stein, Derek

2018-02-01

Measurements and Langevin dynamics simulations of filamentous viruses driven through solid-state nanopores reveal a superlinear rise in the translocation velocity with driving force. The mobility also scales with the length of the virus in a nontrivial way that depends on the force. These dynamics are consequences of the buckling of the leading portion of a virus as it emerges from the nanopore and is put under compressive stress by the viscous forces it encounters. The leading tip of a buckled virus stalls and this reduces the total viscous drag force. We present a scaling theory that connects the solid mechanics to the nonlinear dynamics of polyelectrolytes translocating nanopores.

Li conduction pathways in solid-state electrolytes: Insights from dynamics and polarizability

NASA Astrophysics Data System (ADS)

Takahashi, Tsukasa; Nagagiri, Koki; Iwadate, Yasuhiko; Utsuno, Futoshi; Yamaguchi, Hiroshi; Ohkubo, Takahiro

2018-04-01

We investigated the dynamical and polarizable properties of Li7P3S11, which is a fast Li-conducting material, by performing ab initio molecular dynamics simulations. A zone analysis based on Li migration highlighted the effective path along which Li diffuses in the crystal. The effective Li diffusion was analyzed in terms of the dynamics and polarizability of the sulfur surrounding the Li migration path. High flexibility and large anisotropic polarizability were the characteristics identified as necessary for the formation of an effective Li migration path. These findings provide principles for understanding Li conduction in solid-state electrolytes.

Surface chemistry of liquid metals

NASA Technical Reports Server (NTRS)

Mann, J. Adin, Jr.; Peebles, Henry; Peebles, Diamond; Rye, Robert; Yost, Fred

1993-01-01

The fundamental surface chemistry of the behavior of liquid metals spreading on a solid substrate is not at all well understood. Each of these questions involves knowing the details of the structure of interfaces and their dynamics. For example the structure of a monolayer of tin oxide on pure liquid tin is unknown. This is in contrast to the relatively large amount of data available on the structure of copper oxide monolayers on solid, pure copper. However, since liquid tin has a vapor pressure below 10(exp -10)torr for a reasonable temperature range above its melting point, it is possible to use the techniques of surface science to study the geometric, electronic and vibrational structures of these monolayers. In addition, certain techniques developed by surface chemists for the study of liquid systems can be applied to the ultra-high vacuum environment. In particular we have shown that light scattering spectroscopy can be used to study the surface tension tensor of these interfaces. The tin oxide layer in particular is very interesting in that the monolayer is rigid but admits of bending. Ellipsometric microscopy allows the visualization of monolayer thick films and show whether island formation occurs at various levels of dosing.

Solid solutions of gadolinium doped zinc oxide nanorods by combined microwave-ultrasonic irradiation assisted crystallization

NASA Astrophysics Data System (ADS)

Kiani, Armin; Dastafkan, Kamran; Obeydavi, Ali; Rahimi, Mohammad

2017-12-01

Nanocrystalline solid solutions consisting of un-doped and gadolinium doped zinc oxide nanorods were fabricated by a modified sol-gel process utilizing combined ultrasonic-microwave irradiations. Polyvinylpyrrolidone, diethylene glycol, and triethylenetetramine respectively as capping, structure directing, and complexing agents were used under ultrasound dynamic aging and microwave heating to obtain crystalline nanorods. Crystalline phase monitoring, lattice parameters and variation, morphology and shape, elemental analysis, functional groups, reducibility, and the oxidation state of emerged species were examined by PXRD, FESEM, TEM, EDX, FTIR, micro Raman, H2-TPR, and EPR techniques. Results have verified that irradiation mechanism of gelation and crystallization reduces the reaction time, augments the crystal quality, and formation of hexagonal close pack structure of Wurtzite morphology. Besides, dissolution of gadolinium within host lattice involves lattice deformation, unit cell distortion, and angular position variation. Structure related shape and growth along with compositional purity were observed through microscopic and spectroscopic surveys. Furthermore, TPR and EPR studies elucidated more detailed behavior upon exposure to the exerted irradiations and subsequent air-annealing including the formed oxidation states and electron trapping centers, presence of gadolinium, zinc, and oxygen disarrays and defects, as well as alteration in the host unit cell via gadolinium addition.

Crankshaft motion in a highly congested bis(triarylmethyl)peroxide.

PubMed

Khuong, Tinh-Alfredo V; Zepeda, Gerardo; Sanrame, Carlos N; Dang, Hung; Bartberger, Michael D; Houk, K N; Garcia-Garibay, Miguel A

2004-11-17

Crankshaft motion has been proposed in the solid state for molecular fragments consisting of three or more rotors linked by single bonds, whereby the two terminal rotors are static and the internal rotors experience circular motion. Bis-[tri-(3,5-di-tert-butyl)phenylmethyl]-peroxide 2 was tested as a model in search of crankshaft motion at the molecular level. In the case of peroxide 2, the bulky trityl groups may be viewed as the external static rotors, while the two peroxide oxygens can undergo the sought after internal rotation. Evidence for this process in the case of peroxide 2 was obtained from conformational dynamics determined by variable-temperature (13)C and (1)H NMR between 190 and 375 K in toluene-d(8). Detailed spectral assignments for the interpretation of two coalescence processes were based on a correlation between NMR spectra obtained in solution at low temperature, in the solid state by (13)C CPMAS NMR, and by GIAO calculations based on a B3LYP/6-31G structure of 2 obtained from its X-ray coordinates as the input. Evidence supporting crankshaft rotation rather than slippage of the trityl groups was obtained from molecular mechanics calculations.

MaRIE first experiments summaries version: May 9, 2010

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

Sarrao, John L

2010-01-01

A predictive understanding of microstructure-based heterogeneity and its consequences for materials damage & failure and phase transformation initiation is presently lacking. Most metallic materials used in applications are polycrystalline aggregates - individual single crystals separated by grain boundaries. Most of these materials are either metallic alloys or contain impurities. In either case, there is spatial variability in their chemical composition. These materials also contain dislocations which will be distributed in some way throughout the individual grains and increase in density with deformation and typically form dislocation sub-cell arrangements - producing spatial distribution in dislocation density. Many materials also produce twinmore » or slip band structures with deformation which produce further heterogeneity within individual crystals. The objective of this first experiment is to probe the physics of dynamic solid-solid phase transformation and damage at length scales approaching those at which they nucleate in order to gain a detailed understanding of this process and the influence real material microstructure has on these events. These experiments would simultaneously be simulated by the appropriate modeling tools to further develop these predictive tools and to assist in our interpretation of experimental results.« less

Plate-impact loading of cellular structures formed by selective laser melting

NASA Astrophysics Data System (ADS)

Winter, R. E.; Cotton, M.; Harris, E. J.; Maw, J. R.; Chapman, D. J.; Eakins, D. E.; McShane, G.

2014-03-01

Porous materials are of great interest because of improved energy absorption over their solid counterparts. Their properties, however, have been difficult to optimize. Additive manufacturing has emerged as a potential technique to closely define the structure and properties of porous components, i.e. density, strut width and pore size; however, the behaviour of these materials at very high impact energies remains largely unexplored. We describe an initial study of the dynamic compression response of lattice materials fabricated through additive manufacturing. Lattices consisting of an array of intersecting stainless steel rods were fabricated into discs using selective laser melting. The resulting discs were impacted against solid stainless steel targets at velocities ranging from 300 to 700 m s-1 using a gas gun. Continuum CTH simulations were performed to identify key features in the measured wave profiles, while 3D simulations, in which the individual cells were modelled, revealed details of microscale deformation during collapse of the lattice structure. The validated computer models have been used to provide an understanding of the deformation processes in the cellular samples. The study supports the optimization of cellular structures for application as energy absorbers.

One-dimensional thermal evolution calculation based on a mixing length theory: Application to Saturnian icy satellites

NASA Astrophysics Data System (ADS)

Kamata, S.

2017-12-01

Solid-state thermal convection plays a major role in the thermal evolution of solid planetary bodies. Solving the equation system for thermal evolution considering convection requires 2-D or 3-D modeling, resulting in large calculation costs. A 1-D calculation scheme based on mixing length theory (MLT) requires a much lower calculation cost and is suitable for parameter studies. A major concern for the MLT scheme is its accuracy due to a lack of detailed comparisons with higher dimensional schemes. In this study, I quantify its accuracy via comparisons of thermal profiles obtained by 1-D MLT and 3-D numerical schemes. To improve the accuracy, I propose a new definition of the mixing length (l), which is a parameter controlling the efficiency of heat transportation due to convection. Adopting this new definition of l, I investigate the thermal evolution of Dione and Enceladus under a wide variety of parameter conditions. Calculation results indicate that each satellite requires several tens of GW of heat to possess a 30-km-thick global subsurface ocean. Dynamical tides may be able to account for such an amount of heat, though their ices need to be highly viscous.

SEACAS Theory Manuals: Part III. Finite Element Analysis in Nonlinear Solid Mechanics

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

Laursen, T.A.; Attaway, S.W.; Zadoks, R.I.

1999-03-01

This report outlines the application of finite element methodology to large deformation solid mechanics problems, detailing also some of the key technological issues that effective finite element formulations must address. The presentation is organized into three major portions: first, a discussion of finite element discretization from the global point of view, emphasizing the relationship between a virtual work principle and the associated fully discrete system, second, a discussion of finite element technology, emphasizing the important theoretical and practical features associated with an individual finite element; and third, detailed description of specific elements that enjoy widespread use, providing some examples ofmore » the theoretical ideas already described. Descriptions of problem formulation in nonlinear solid mechanics, nonlinear continuum mechanics, and constitutive modeling are given in three companion reports.« less

"Going solid": a model of system dynamics and consequences for patient safety

PubMed Central

Cook, R; Rasmussen, J

2005-01-01



 Rather than being a static property of hospitals and other healthcare facilities, safety is dynamic and often on short time scales. In the past most healthcare delivery systems were loosely coupled—that is, activities and conditions in one part of the system had only limited effect on those elsewhere. Loose coupling allowed the system to buffer many conditions such as short term surges in demand. Modern management techniques and information systems have allowed facilities to reduce inefficiencies in operation. One side effect is the loss of buffers that previously accommodated demand surges. As a result, situations occur in which activities in one area of the hospital become critically dependent on seemingly insignificant events in seemingly distant areas. This tight coupling condition is called "going solid". Rasmussen's dynamic model of risk and safety can be used to formulate a model of patient safety dynamics that includes "going solid" and its consequences. Because the model addresses the dynamic aspects of safety, it is particularly suited to understanding current conditions in modern healthcare delivery and the way these conditions may lead to accidents. PMID:15805459

Numerical investigation of solid mixing in a fluidized bed coating process

NASA Astrophysics Data System (ADS)

Kenche, Venkatakrishna; Feng, Yuqing; Ying, Danyang; Solnordal, Chris; Lim, Seng; Witt, Peter J.

2013-06-01

Fluidized beds are widely used in many process industries including the food and pharmaceutical sectors. Despite being an intensive research area, there are no design rules or correlations that can be used to quantitatively predict the solid mixing in a specific system for a given set of operating conditions. This paper presents a numerical study of the gas and solid dynamics in a laboratory scale fluidized bed coating process used for food and pharmaceutical industries. An Eulerian-Eulerian model (EEM) with kinetic theory of granular flow is selected as the modeling technique, with the commercial computational fluid dynamics (CFD) software package ANSYS/Fluent being the numerical platform. The flow structure is investigated in terms of the spatial distribution of gas and solid flow. The solid mixing has been evaluated under different operating conditions. It was found that the solid mixing rate in the horizontal direction is similar to that in the vertical direction under the current design and operating conditions. It takes about 5 s to achieve good mixing.

Numerical simulation analysis of four-stage mutation of solid-liquid two-phase grinding

NASA Astrophysics Data System (ADS)

Li, Junye; Liu, Yang; Hou, Jikun; Hu, Jinglei; Zhang, Hengfu; Wu, Guiling

2018-03-01

In order to explore the numerical simulation of solid-liquid two-phase abrasive grain polishing and abrupt change tube, in this paper, the fourth order abrupt change tube was selected as the research object, using the fluid mechanics software to simulate,based on the theory of solid-liquid two-phase flow dynamics, study on the mechanism of AFM micromachining a workpiece during polishing.Analysis at different inlet pressures, the dynamic pressure distribution pipe mutant fourth order abrasive flow field, turbulence intensity, discuss the influence of the inlet pressure of different abrasive flow polishing effect.

Thermal Decomposition of the Solid Phase of Nitromethane: Ab Initio Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Chang, Jing; Lian, Peng; Wei, Dong-Qing; Chen, Xiang-Rong; Zhang, Qing-Ming; Gong, Zi-Zheng

2010-10-01

The Car-Parrinello molecular dynamics simulations were employed to investigate thermal decomposition of the solid nitromethane. It is found that it undergoes chemical decomposition at about 2200 K under ambient pressure. The initiation of reactions involves both proton transfer and commonly known C-N bond cleavage. About 75 species and 100 elementary reactions were observed with the final products being H2O, CO2, N2, and CNCNC. It represents the first complete simulation of solid-phase explosive reactions reported to date, which is of far-reaching implication for design and development of new energetic materials.

Drop dynamics on a thin film: Thin film rupture

NASA Astrophysics Data System (ADS)

Carlson, Andreas; Kim, Pilnam; Stone, Howard A.

2011-11-01

The spreading of a water drop on an oil film that covers a solid substrate is a common event in many industrial processes. We study in experiments the dynamics of a water drop on a thin silicone oil film and quantify its interaction with the solid substrate that supports the film. The oil film becomes unstable and ruptures for solids that are hydrophilic. We determine the ``waiting time,'' the time it takes the water drop to drain the silicone film. This timescale is found to highly depend on how well water wets the solid, illustrating the interplay between intermolecular and hydrodynamic forces in the phenomenon. A phase diagram for the thin film stability is extracted based on waters equilibrium contact angle on the solid, which shows that we can either promote or inhibit de-wetting. As water comes in direct contact with the solid, it spreads and peels off the silicone film. We show the influence of viscosity, equilibrium contact angle and film height on the opening radius of the hole formed as the solid de-wets.

A molecular dynamics study of thermal transport in nanoparticle doped Argon like solid

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

Shahadat, Muhammad Rubayat Bin, E-mail: rubayat37@gmail.com; Ahmed, Shafkat; Morshed, A. K. M. M.

2016-07-12

Interfacial phenomena such as mass and type of the interstitial atom, nano scale material defect influence heat transfer and the effect become very significant with the reduction of the material size. Non Equilibrium Molecular Dynamics (NEMD) simulation was carried out in this study to investigate the effect of the interfacial phenomena on solid. Argon like solid was considered in this study and LJ potential was used for atomic interaction. Nanoparticles of different masses and different molecular defects were inserted inside the solid. From the molecular simulation, it was observed that a large interfacial mismatch due to change in mass inmore » the homogenous solid causes distortion of the phonon frequency causing increase in thermal resistance. Position of the doped nanoparticles have more profound effect on the thermal conductivity of the solid whereas influence of the mass ratio is not very significant. Interstitial atom positioned perpendicular to the heat flow causes sharp reduction in thermal conductivity. Structural defect caused by the molecular defect (void) also observed to significantly affect the thermal conductivity of the solid.« less

Nonlinear Acoustic Processes in a Solid Rocket Engine

DTIC Science & Technology

1994-03-29

conceptual framwork for the study number (M), weakly viscous internal flow sustained of solid rocket engine chamber flow dynamics which by mass...same magnitude. The formulation and results provide a conceptual framwork for the study of injected cylinder flow dynamics which supplements traditional...towards the axial direction. Until recently, conceptual understanding of this flow turning process has been based largely on the viscous properties of the

Dynamic nuclear polarization solid-state NMR in heterogeneous catalysis research

DOE PAGES

Kobayashi, Takeshi; Perras, Frédéric A.; Slowing, Igor I.; ...

2015-10-20

In this study, a revolution in solid-state nuclear magnetic resonance (SSNMR) spectroscopy is taking place, attributable to the rapid development of high-field dynamic nuclear polarization (DNP), a technique yielding sensitivity improvements of 2–3 orders of magnitude. This higher sensitivity in SSNMR has already impacted materials research, and the implications of new methods on catalytic sciences are expected to be profound.

Simulations of Carnival Rides and Rube Goldberg Machines for the Visualization of Concepts of Statics and Dynamics

ERIC Educational Resources Information Center

Howard, William; Williams, Richard; Yao, Jason

2010-01-01

Solid modeling is widely used as a teaching tool in summer activities with high school students. The addition of motion analysis allows concepts from statics and dynamics to be introduced to students in both qualitative and quantitative ways. Two sets of solid modeling projects--carnival rides and Rube Goldberg machines--are shown to allow the…

A Solid State Chemistry Experiment: Dislocations in Etched Calcite by Polaroid Photomicrography

ERIC Educational Resources Information Center

Agnew, N. H.

1972-01-01

Suggests that adequate attention should be given to lattice imperfections in teaching solid state chemistry. Some concepts to be included in such a program are explained. An experiment to be performed by undergraduates on photomicrography is described in detail. (PS)

How Properties of Solid Surfaces Modulate the Nucleation of Gas Hydrate

PubMed Central

Bai, Dongsheng; Chen, Guangjin; Zhang, Xianren; Sum, Amadeu K.; Wang, Wenchuan

2015-01-01

Molecular dynamics simulations were performed for CO2 dissolved in water near silica surfaces to investigate how the hydrophilicity and crystallinity of solid surfaces modulate the local structure of adjacent molecules and the nucleation of CO2 hydrates. Our simulations reveal that the hydrophilicity of solid surfaces can change the local structure of water molecules and gas distribution near liquid-solid interfaces, and thus alter the mechanism and dynamics of gas hydrate nucleation. Interestingly, we find that hydrate nucleation tends to occur more easily on relatively less hydrophilic surfaces. Different from surface hydrophilicity, surface crystallinity shows a weak effect on the local structure of adjacent water molecules and on gas hydrate nucleation. At the initial stage of gas hydrate growth, however, the structuring of molecules induced by crystalline surfaces are more ordered than that induced by amorphous solid surfaces. PMID:26227239

Reprogrammable Assembly of Molecular Motor on Solid Surfaces via Dynamic Bonds.

PubMed

Yu, Li; Sun, Jian; Wang, Qian; Guan, Yan; Zhou, Le; Zhang, Jingxuan; Zhang, Lanying; Yang, Huai

2017-06-01

Controllable assembly of molecular motors on solid surfaces is a fundamental issue for providing them to perform physical tasks. However, it can hardly be achieved by most previous methods due to their inherent limitations. Here, a general strategy is designed for the reprogrammable assembly of molecular motors on solid surfaces based on dynamic bonds. In this method, molecular motors with disulfide bonds can be remotely, reversibly, and precisely attached to solid surfaces with disulfide bonds, regardless of their chemical composition and microstructure. More importantly, it not only allows encoding geometric information referring to a pattern of molecular motors, but also enables erasing and re-encoding of geometric information via hemolytic photocleavage and recombination of disulfide bonds. Thus, solid surfaces can be regarded as "computer hardware", where molecular motors can be reformatted and reprogramed as geometric information. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Three-Dimensional Dynamic Analyses of Track-Embankment-Ground System Subjected to High Speed Train Loads

PubMed Central

2014-01-01

A three-dimensional finite element model was developed to investigate dynamic response of track-embankment-ground system subjected to moving loads caused by high speed trains. The track-embankment-ground systems such as the sleepers, the ballast, the embankment, and the ground are represented by 8-noded solid elements. The infinite elements are used to represent the infinite boundary condition to absorb vibration waves induced by the passing of train load at the boundary. The loads were applied on the rails directly to simulate the real moving loads of trains. The effects of train speed on dynamic response of the system are considered. The effect of material parameters, especially the modulus changes of ballast and embankment, is taken into account to demonstrate the effectiveness of strengthening the ballast, embankment, and ground for mitigating system vibration in detail. The numerical results show that the model is reliable for predicting the amplitude of vibrations produced in the track-embankment-ground system by high-speed trains. Stiffening of fill under the embankment can reduce the vibration level, on the other hand, it can be realized by installing a concrete slab under the embankment. The influence of axle load on the vibration of the system is obviously lower than that of train speed. PMID:24723838

Three-dimensional dynamic analyses of track-embankment-ground system subjected to high speed train loads.

PubMed

Fu, Qiang; Zheng, Changjie

2014-01-01

A three-dimensional finite element model was developed to investigate dynamic response of track-embankment-ground system subjected to moving loads caused by high speed trains. The track-embankment-ground systems such as the sleepers, the ballast, the embankment, and the ground are represented by 8-noded solid elements. The infinite elements are used to represent the infinite boundary condition to absorb vibration waves induced by the passing of train load at the boundary. The loads were applied on the rails directly to simulate the real moving loads of trains. The effects of train speed on dynamic response of the system are considered. The effect of material parameters, especially the modulus changes of ballast and embankment, is taken into account to demonstrate the effectiveness of strengthening the ballast, embankment, and ground for mitigating system vibration in detail. The numerical results show that the model is reliable for predicting the amplitude of vibrations produced in the track-embankment-ground system by high-speed trains. Stiffening of fill under the embankment can reduce the vibration level, on the other hand, it can be realized by installing a concrete slab under the embankment. The influence of axle load on the vibration of the system is obviously lower than that of train speed.

The Influence of Dynamic Contact Angle on Wetting Dynamics

NASA Technical Reports Server (NTRS)

Rame, Enrique; Garoff, Steven

2005-01-01

When surface tension forces dominate, and regardless of whether the situation is static or dynamic, the contact angle (the angle the interface between two immiscible fluids makes when it contacts a solid) is the key parameter that determines the shape of a fluid-fluid interface. The static contact angle is easy to measure and implement in models predicting static capillary surface shapes and such associated quantities as pressure drops. By contrast, when the interface moves relative to the solid (as in dynamic wetting processes) the dynamic contact angle is not identified unambiguously because it depends on the geometry of the system Consequently, its determination becomes problematic and measurements in one geometry cannot be applied in another for prediction purposes. However, knowing how to measure and use the dynamic contact angle is crucial to determine such dynamics as a microsystem throughput reliably. In this talk we will present experimental and analytical efforts aimed at resolving modeling issues present in dynamic wetting. We will review experiments that show the inadequacy of the usual hydrodynamic model when a fluid-fluid meniscus moves over a solid surface such as the wall of a small tube or duct. We will then present analytical results that show how to parametrize these problems in a predictive manner. We will illustrate these ideas by showing how to implement the method in numerical fluid mechanical calculations.

Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.

PubMed

Isayev, Olexandr; Gorb, Leonid; Qasim, Mo; Leszczynski, Jerzy

2008-09-04

CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane or HNIW) is a high-energy nitramine explosive. To improve atomistic understanding of the thermal decomposition of CL-20 gas and solid phases, we performed a series of ab initio molecular dynamics simulations. We found that during unimolecular decomposition, unlike other nitramines (e.g., RDX, HMX), CL-20 has only one distinct initial reaction channelhomolysis of the N-NO2 bond. We did not observe any HONO elimination reaction during unimolecular decomposition, whereas the ring-breaking reaction was followed by NO 2 fission. Therefore, in spite of limited sampling, that provides a mostly qualitative picture, we proposed here a scheme of unimolecular decomposition of CL-20. The averaged product population over all trajectories was estimated at four HCN, two to four NO2, two to four NO, one CO, and one OH molecule per one CL-20 molecule. Our simulations provide a detailed description of the chemical processes in the initial stages of thermal decomposition of condensed CL-20, allowing elucidation of key features of such processes as composition of primary reaction products, reaction timing, and Arrhenius behavior of the system. The primary reactions leading to NO2, NO, N 2O, and N2 occur at very early stages. We also estimated potential activation barriers for the formation of NO2, which essentially determines overall decomposition kinetics and effective rate constants for NO2 and N2. The calculated solid-phase decomposition pathways correlate with available condensed-phase experimental data.

Fundamental Studies of Solidification in Microgravity Using Real-Time X-Ray Microscopy

NASA Technical Reports Server (NTRS)

Curreri, Peter A.; Kaukler, William; Sen, Subhayu; Bhat, Biliyar N.

1999-01-01

This research applies a state of the art X-ray Transmission Microscope, XTM, to image (with resolutions up to 3 micrometers) the solidification of metallic or semiconductor alloys in real-time. We have successfully imaged in real-time: interfacial morphologies, phase growth, coalescence, incorporation of phases into the growing interface, and the solute boundary layer in the liquid at the solid-liquid interface. We have also measured true local growth rates and can evaluate segregation structures in the solid; a form of in-situ metallography. During this study, the growth of secondary phase fibers and lamellae from eutectic and monotectic alloys have been imaged during solidification, in real-time, for the first time in bulk metal alloys. Current high resolution X-ray sources and high contrast X-ray detectors have advanced to allow systematic study of solidification dynamics and the resulting microstructure. We have employed a state-of-the-art sub-micron source with acceleration voltages of 10-100 kV to image solidification of metals. One useful strength of the XTM stems from the manner an image is formed. The radiographic image is a shadow formed by x-ray photons that are not absorbed as they pass through the specimen. Composition gradients within the specimen cause variations in absorption of the flux such that the final image represents a spatial integral of composition (or thickness). The ability to image these features in real-time enables more fundamental and detailed understanding of solidification dynamics than has previously been possible. Hence, application of this technique towards microgravity experiments will allow rigorous testing of critical solidification models.

Phase Transitions in Model Active Systems

NASA Astrophysics Data System (ADS)

Redner, Gabriel S.

The amazing collective behaviors of active systems such as bird flocks, schools of fish, and colonies of microorganisms have long amazed scientists and laypeople alike. Understanding the physics of such systems is challenging due to their far-from-equilibrium dynamics, as well as the extreme diversity in their ingredients, relevant time- and length-scales, and emergent phenomenology. To make progress, one can categorize active systems by the symmetries of their constituent particles, as well as how activity is expressed. In this work, we examine two categories of active systems, and explore their phase behavior in detail. First, we study systems of self-propelled spherical particles moving in two dimensions. Despite the absence of an aligning interaction, this system displays complex emergent dynamics, including phase separation into a dense active solid and dilute gas. Using simulations and analytic modeling, we quantify the phase diagram and separation kinetics. We show that this nonequilibrium phase transition is analogous to an equilibrium vapor-liquid system, with binodal and spinodal curves and a critical point. We also characterize the dense active solid phase, a unique material which exhibits the structural signatures of a crystalline solid near the crystal-hexatic transition point, as well as anomalous dynamics including superdiffusive motion on intermediate timescales. We also explore the role of interparticle attraction in this system. We demonstrate that attraction drastically changes the phase diagram, which contains two distinct phase-separated regions and is reentrant as a function of propulsion speed. We interpret this complex situation with a simple kinetic model, which builds from the observed microdynamics of individual particles to a full description of the macroscopic phase behavior. We also study active nematics, liquid crystals driven out of equilibrium by energy-dissipating active stresses. The equilibrium nematic state is unstable in these materials, leading to beautiful and surprising behaviors including the spontaneous generation of topological defect pairs which stream through the system and later annihilate, yielding a complex, seemingly chaotic dynamical steady-state. Here, we describe the emergence of order from this chaos in the form of previously unknown broken-symmetry phases in which the topological defects themselves undergo orientational ordering. We have identified these defect-ordered phases in two realizations of an active nematic: first, a suspension of extensile bundles of microtubules and molecular motor proteins, and second, a computational model of extending hard rods. We will describe the defect-stabilized phases that manifest in these systems, our current understanding of their origins, and discuss whether such phases may be a general feature of extensile active nematics.

Concise NMR approach for molecular dynamics characterizations in organic solids.

PubMed

Aliev, Abil E; Courtier-Murias, Denis

2013-08-22

Molecular dynamics characterisations in solids can be carried out selectively using dipolar-dephasing experiments. Here we show that the introduction of a sum of Lorentzian and Gaussian functions greatly improve fittings of the "intensity versus time" data for protonated carbons in dipolar-dephasing experiments. The Lorentzian term accounts for remote intra- and intermolecular (1)H-(13)C dipole-dipole interactions, which vary from one molecule to another or for different carbons within the same molecule. Thus, by separating contributions from weak remote interactions, more accurate Gaussian decay constants, T(dd), can be extracted for directly bonded (1)H-(13)C dipole-dipole interactions. Reorientations of the (1)H-(13)C bonds lead to the increase of T(dd), and by measuring dipolar-dephasing constants, insight can be gained into dynamics in solids. We have demonstrated advantages of the method using comparative dynamics studies in the α and γ polymorphs of glycine, cyclic amino acids L-proline, DL-proline and trans-4-hydroxy-L-proline, the Ala residue in different dipeptides, as well as adamantane and hexamethylenetetramine. It was possible to distinguish subtle differences in dynamics of different carbon sites within a molecule in polymorphs and in L- and DL-forms. The presence of overall molecular motions is shown to lead to particularly large differences in dipolar-dephasing experiments. The differences in dynamics can be attributed to differences in noncovalent interactions. In the case of hexamethylenetetramine, for example, the presence of C-H···N interactions leads to nearly rigid molecules. Overall, the method allows one to gain insight into the role of noncovalent interactions in solids and their influence on the molecular dynamics.

Simulation of a dynamical ecotourism system with low carbon activity: A case from western China.

PubMed

He, Yuan; Huang, Ping; Xu, Hong

2018-01-15

Currently, sustainable tourism is becoming more and more important in developing ecological economies. To achieve low-carbon development, some industries, such as logistics and municipal solid waste, have already taken action, but tourism has not attached sufficient importance to this issue. This paper designs an ecotourism system including tourism, carbon waste (solid waste and sewage), and ecology (water supply and green areas) to simulate low-carbon ecotourism through a quantitative approach. This paper explores the tourism system as well as some interactive factors and studies their quantitative relationship based on historical data. A feedback-loop dynamical system model is designed to simulate tourism, waste carbon, and ecology simultaneously. Finally, a case study applying the feedback-loop dynamical system model to Leshan City, a typical travel destination with colorful natural resources in western China, is conducted to indicate the development of ecotourism in an environmentally friendly economy, which verifies the positive effects of the model. Results show a coordinating upward tendency of tourism, solid waste carbon, and ecology from the dynamical model. When tourism increases, solid waste accumulation increases; however, the amount of sewage dumped directly into nature decreases sharply. After analysis of investment policy scenarios, the research indicates that more funds for sewage treatment will attract more tourists. To maintain the equilibrium of carbon waste, more funds shall be invested in solid waste treatment in the long term. Some discussions about local policy are included. Copyright © 2017 Elsevier Ltd. All rights reserved.

Multichannel high-order harmonic generation from solids

NASA Astrophysics Data System (ADS)

Du, Tao-Yuan; Tang, Dong; Huang, Xiao-Huan; Bian, Xue-Bin

2018-04-01

We studied the ultrafast dynamics of high-order harmonic generation (HHG) from solids numerically. It is found that a superposition of Bloch oscillation in the same band and Zenner tunneling to its neighboring conduction band (i.e., Bloch-Zener oscillation effect) play significant roles in HHG when the Bloch electrons cross the boundary of the first Brillouin zone. It increases the number of the harmonic emission channels. These multichannel signals extend the cutoff energy of the plateau in the HHG spectra and enhance both the intra- and interband contributions. The interference of different channels makes the structure of the HHG spectra complex. The multichannel dynamics in the monochromatic and two-color laser fields are demonstrated in a periodic potential model and single-crystal MgO, respectively. It provides an alternative way to control the ultrafast electron dynamics and HHG emission processes in solids.

Fluids, superfluids and supersolids: dynamics and cosmology of self-gravitating media

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

Celoria, Marco; Comelli, Denis; Pilo, Luigi, E-mail: marco.celoria@gssi.infn.it, E-mail: comelli@fe.infn.it, E-mail: luigi.pilo@aquila.infn.it

We compute cosmological perturbations for a generic self-gravitating media described by four derivatively-coupled scalar fields. Depending on the internal symmetries of the action for the scalar fields, one can describe perfect fluids, superfluids, solids and supersolids media. Symmetries dictate both dynamical and thermodynamical properties of the media. Generically, scalar perturbations include, besides the gravitational potential, an additional non-adiabatic mode associated with the entropy per particle σ. While perfect fluids and solids are adiabatic with σ constant in time, superfluids and supersolids feature a non-trivial dynamics for σ. Special classes of isentropic media with zero σ can also be found. Tensormore » modes become massive for solids and supersolids. Such an effective approach can be used to give a very general and symmetry driven modelling of the dark sector.« less

Snapshots of a solid-state transformation: coexistence of three phases trapped in one crystal

DOE PAGES

Aromí, G.; Beavers, C. M.; Sánchez Costa, J.; ...

2016-01-05

Crystal-to-crystal transformations have been crucial in the understanding of solid-state processes, since these may be studied in detail by means of single crystal X-ray diffraction (SCXRD) techniques. The description of the mechanisms and potential intermediates of those processes remains very challenging. In fact, solid-state transient states have rarely been observed, at least to a sufficient level of detail. We have investigated the process of guest extrusion from the non-porous molecular material [Fe(bpp)(H 2L)](ClO 4) 2·1.5C 3H 6O (bpp = 2,6-bis(pyrazol-3-yl)pyridine; H 2L = 2,6-bis(5-(2-methoxyphenyl)-pyrazol-3-yl)pyridine; C 3H 6O = acetone), which occurs through ordered diffusion of acetone in a crystal-to-crystal manner,more » leading to dramatic structural changes. The slow kinetics of the transition allows thermal trapping of the system at various intermediate stages. The transiting single crystal can be then examined at these points through synchrotron SCXRD, offering a window upon the mechanism of the transformation at the molecular scale. These experiments have unveiled the development of an ordered intermediate phase, distinct from the initial and the final states, coexisting as the process advances with either of these two phases or, at a certain moment with both of them. The new intermediate phase has been structurally characterized in full detail by SCXRD, providing insights into the mechanism of this diffusion triggered solid-state phenomenon. Lastly, the process has been also followed by calorimetry, optical microscopy, local Raman spectroscopy and powder X-ray diffraction. The discovery and description of an intermediate ordered state in a molecular solid-state transformation is of great interest and will help to understand the mechanistic details and reaction pathways underlying these transformations.« less

Project Description and Publications List for UAH CMMR

NASA Technical Reports Server (NTRS)

Kaukler, William F.

1999-01-01

This research combines a state of the art X-ray Transmission Microscope, XTM, with a specially designed x-ray transparent horizontal Bridgman furnace to image (with resolutions up to 3 micrometers) the solidification of metal alloys in real-time. The objective is to obtain real-time dynamic data to provide direct measure of the solute profile in the liquid, phase coalescence and growth in the liquid, and the detailed interface morphology (e,g., dendrites and cells) during solidification. We are also enhancing the XTM data with precise solid-liquid interfacial temperature and the thermal gradient measurement techniques, and working on the application of this technology to the study of the fundamentals of solidification in microgravity. Over the last several years we have successfully imaged in real-time: interfacial-morphologies, phase growth, coalescence, incorporation of phases into the growing interface, and the solute boundary layer in the liquid at the solid-liquid interface. We have also measured true local growth rates and can evaluate segregation structures in the solid. Interfacial undercoolings are being measured either with a special Seebeck furnace or with micro-thermocouple arrays we are developing. These later techniques are presently being incorporated with the XTM furnace. This last year emphasized the investigation of the solute layer in the melt during solidification. Methods were developed to quantify the solute concentrations using x-ray absorption and to compare to predictions from simulations. In addition, work is being completed on a brass-board portable XTM that incorporates a vertical Bridgman furnace.

Three-dimensional multi-physics coupled simulation of ignition transient in a dual pulse solid rocket motor

NASA Astrophysics Data System (ADS)

Li, Yingkun; Chen, Xiong; Xu, Jinsheng; Zhou, Changsheng; Musa, Omer

2018-05-01

In this paper, numerical investigation of ignition transient in a dual pulse solid rocket motor has been conducted. An in-house code has been developed in order to solve multi-physics governing equations, including unsteady compressible flow, heat conduction and structural dynamic. The simplified numerical models for solid propellant ignition and combustion have been added. The conventional serial staggered algorithm is adopted to simulate the fluid structure interaction problems in a loosely-coupled manner. The accuracy of the coupling procedure is validated by the behavior of a cantilever panel subjected to a shock wave. Then, the detailed flow field development, flame propagation characteristics, pressure evolution in the combustion chamber, and the structural response of metal diaphragm are analyzed carefully. The burst-time and burst-pressure of the metal diaphragm are also obtained. The individual effects of the igniter's mass flow rate, metal diaphragm thickness and diameter on the ignition transient have been systemically compared. The numerical results show that the evolution of the flow field in the combustion chamber, the temperature distribution on the propellant surface and the pressure loading on the metal diaphragm surface present a strong three-dimensional behavior during the initial ignition stage. The rupture of metal diaphragm is not only related to the magnitude of pressure loading on the diaphragm surface, but also to the history of pressure loading. The metal diaphragm thickness and diameter have a significant effect on the burst-time and burst-pressure of metal diaphragm.

Output-Based Adaptive Meshing Applied to Space Launch System Booster Separation Analysis

NASA Technical Reports Server (NTRS)

Dalle, Derek J.; Rogers, Stuart E.

2015-01-01

This paper presents details of Computational Fluid Dynamic (CFD) simulations of the Space Launch System during solid-rocket booster separation using the Cart3D inviscid code with comparisons to Overflow viscous CFD results and a wind tunnel test performed at NASA Langley Research Center's Unitary PlanWind Tunnel. The Space Launch System (SLS) launch vehicle includes two solid-rocket boosters that burn out before the primary core stage and thus must be discarded during the ascent trajectory. The main challenges for creating an aerodynamic database for this separation event are the large number of basis variables (including orientation of the core, relative position and orientation of the boosters, and rocket thrust levels) and the complex flow caused by the booster separation motors. The solid-rocket boosters are modified from their form when used with the Space Shuttle Launch Vehicle, which has a rich flight history. However, the differences between the SLS core and the Space Shuttle External Tank result in the boosters separating with much narrower clearances, and so reducing aerodynamic uncertainty is necessary to clear the integrated system for flight. This paper discusses an approach that has been developed to analyze about 6000 wind tunnel simulations and 5000 flight vehicle simulations using Cart3D in adaptive-meshing mode. In addition, a discussion is presented of Overflow viscous CFD runs used for uncertainty quantification. Finally, the article presents lessons learned and improvements that will be implemented in future separation databases.

Simulation and understanding of atomic and molecular quantum crystals

NASA Astrophysics Data System (ADS)

Cazorla, Claudio; Boronat, Jordi

2017-07-01

Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids (H2 and CH4 ), and some ionic (LiH), covalent (graphite), and metallic (Li) crystals can be explained only in terms of quantum nuclear effects (QNE). A detailed comprehension of the nature of quantum solids is critical for achieving progress in a number of fundamental and applied scientific fields such as planetary sciences, hydrogen storage, nuclear energy, quantum computing, and nanoelectronics. This review describes the current physical understanding of quantum crystals formed by atoms and small molecules, as well as the wide palette of simulation techniques that are used to investigate them. Relevant aspects in these materials such as phase transformations, structural properties, elasticity, crystalline defects, and the effects of reduced dimensionality are discussed thoroughly. An introduction to quantum Monte Carlo techniques, which in the present context are the simulation methods of choice, and other quantum simulation approaches (e.g., path-integral molecular dynamics and quantum thermal baths) is provided. The overarching objective of this article is twofold: first, to clarify in which crystals and physical situations the disregard of QNE may incur in important bias and erroneous interpretations. And second, to promote the study and appreciation of QNE, a topic that traditionally has been treated in the context of condensed matter physics, within the broad and interdisciplinary areas of materials science.

The Focusing Optics X-ray Solar Imager: Second Flight and Recent Results

NASA Astrophysics Data System (ADS)

Christe, S.; Krucker, S.; Glesener, L.; Ishikawa, S. N.; Ramsey, B.; Buitrago Casas, J. C.; Foster, N.

2014-12-01

Solar flares accelerate particles up to high energies through various acceleration mechanisms which are not currently understood. Hard X-rays are the most direct diagnostic of flare-accelerated electrons. However past and current hard x-ray observation lack the sensitivity and dynamic range necessary to observe the faint signature of accelerated electrons in the acceleration region, the solar corona. These limitations can be easily overcome through the use of HXR focusing optics coupled with solid state pixelated detectors. We present on recent updates on the FOXSI sounding rocket program. During its first flight FOXSI observed imaged a microflare with simultaneous observations by RHESSI. We present recent imaging analysis of the FOXSI observations and detailed comparison with RHESSI. New detector calibration results are also presented and, time-permitting, preliminary results from the second launch of FOXSI scheduled for December 2014.

Glass/Jamming Transition in Colloidal Aggregation

NASA Technical Reports Server (NTRS)

Segre, Philip N.; Prasad, Vikram; Weitz, David A.; Rose, M. Franklin (Technical Monitor)

2000-01-01

We have studied colloidal aggregation in a model colloid plus polymer system with short-range attractive interactions. By varying the colloid concentration and the strength of the attraction, we explored regions where the equilibrium phase is expected to consist of colloidal crystallites in coexistance with colloidal gas (i.e. monomers). This occurs for moderate values of the potential depth, U approximately equal to 2-5 kT. Crystallization was not always observed. Rather, over an extended sub-region two new metastable phases appear, one fluid-like and one solid-like. These were examined in detail with light scattering and microscopy techniques. Both phases consist of a near uniform distribution of small irregular shaped clusters of colloidal particles. The dynamical and structural characteristics of the ergodic-nonergodic transition between the two phases share much in common with the colloidal hard sphere glass transition.

Copper Tube Compression in Z-Current Geometry, Numerical Simulations and Comparison with Cyclope Experiments

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

Lefrancois, A.; L'Eplattenier, P.; Burger, M.

2006-02-13

Metallic tubes compressions in Z-current geometry were performed at the Cyclope facility from Gramat Research Center in order to study the behavior of metals under large strain at high strain rate. 3D configurations of cylinder compressions have been calculated here to benchmark the new beta version of the electromagnetism package coupled with the dynamics in Ls-Dyna and compared with the Cyclope experiments. The electromagnetism module is being developed in the general-purpose explicit and implicit finite element program LS-DYNA{reg_sign} in order to perform coupled mechanical/thermal/electromagnetism simulations. The Maxwell equations are solved using a Finite Element Method (FEM) for the solid conductorsmore » coupled with a Boundary Element Method (BEM) for the surrounding air (or vacuum). More details can be read in the references.« less

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

PubMed

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

2015-07-14

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

Simulation on a car interior aerodynamic noise control based on statistical energy analysis

NASA Astrophysics Data System (ADS)

Chen, Xin; Wang, Dengfeng; Ma, Zhengdong

2012-09-01

How to simulate interior aerodynamic noise accurately is an important question of a car interior noise reduction. The unsteady aerodynamic pressure on body surfaces is proved to be the key effect factor of car interior aerodynamic noise control in high frequency on high speed. In this paper, a detail statistical energy analysis (SEA) model is built. And the vibra-acoustic power inputs are loaded on the model for the valid result of car interior noise analysis. The model is the solid foundation for further optimization on car interior noise control. After the most sensitive subsystems for the power contribution to car interior noise are pointed by SEA comprehensive analysis, the sound pressure level of car interior aerodynamic noise can be reduced by improving their sound and damping characteristics. The further vehicle testing results show that it is available to improve the interior acoustic performance by using detailed SEA model, which comprised by more than 80 subsystems, with the unsteady aerodynamic pressure calculation on body surfaces and the materials improvement of sound/damping properties. It is able to acquire more than 2 dB reduction on the central frequency in the spectrum over 800 Hz. The proposed optimization method can be looked as a reference of car interior aerodynamic noise control by the detail SEA model integrated unsteady computational fluid dynamics (CFD) and sensitivity analysis of acoustic contribution.

ReaDDy - A Software for Particle-Based Reaction-Diffusion Dynamics in Crowded Cellular Environments

PubMed Central

Schöneberg, Johannes; Noé, Frank

2013-01-01

We introduce the software package ReaDDy for simulation of detailed spatiotemporal mechanisms of dynamical processes in the cell, based on reaction-diffusion dynamics with particle resolution. In contrast to other particle-based reaction kinetics programs, ReaDDy supports particle interaction potentials. This permits effects such as space exclusion, molecular crowding and aggregation to be modeled. The biomolecules simulated can be represented as a sphere, or as a more complex geometry such as a domain structure or polymer chain. ReaDDy bridges the gap between small-scale but highly detailed molecular dynamics or Brownian dynamics simulations and large-scale but little-detailed reaction kinetics simulations. ReaDDy has a modular design that enables the exchange of the computing core by efficient platform-specific implementations or dynamical models that are different from Brownian dynamics. PMID:24040218

["Chronic mastitis" and carcinoma of the breast seen from the viewpoint of Soviet-russian pathologist (author's transl)].

PubMed

Hamperl, H

1975-06-01

The group around Prof. D. I. Golowin (Leningrad) distinguishes between the solid epithelial hyperplasia belonging to fibroadenomatosis of the breast and the solid form of lobular carcinoma in situ. The morphological details permitting the differential diagnosis are stressed (see table).

Majorana modes in solid state systems and its dynamics

NASA Astrophysics Data System (ADS)

Zhang, Qi; Wu, Biao

2018-04-01

We review the properties of Majorana fermions in particle physics and point out that Majorana modes in solid state systems are significantly different. The key reason is the concept of anti-particle in solid state systems is different from its counterpart in particle physics. We define Majorana modes as the eigenstates of Majorana operators and find that they can exist both at edges and in the bulk. According to our definition, only one single Majorana mode can exist in a system no matter at edges or in the bulk. Kitaev's spinless p-wave superconductor is used to illustrate our results and the dynamical behavior of the Majorana modes.

Thermal decomposition of the solid phase of nitromethane: ab initio molecular dynamics simulations.

PubMed

Chang, Jing; Lian, Peng; Wei, Dong-Qing; Chen, Xiang-Rong; Zhang, Qing-Ming; Gong, Zi-Zheng

2010-10-29

The Car-Parrinello molecular dynamics simulations were employed to investigate thermal decomposition of the solid nitromethane. It is found that it undergoes chemical decomposition at about 2200 K under ambient pressure. The initiation of reactions involves both proton transfer and commonly known C-N bond cleavage. About 75 species and 100 elementary reactions were observed with the final products being H2O, CO2, N2, and CNCNC. It represents the first complete simulation of solid-phase explosive reactions reported to date, which is of far-reaching implication for design and development of new energetic materials.

Full data acquisition in Kelvin Probe Force Microscopy: Mapping dynamic electric phenomena in real space

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

Balke, Nina; Kalinin, Sergei V.; Jesse, Stephen

Kelvin probe force microscopy (KPFM) has provided deep insights into the role local electronic, ionic and electrochemical processes play on the global functionality of materials and devices, even down to the atomic scale. Conventional KPFM utilizes heterodyne detection and bias feedback to measure the contact potential difference (CPD) between tip and sample. This measurement paradigm, however, permits only partial recovery of the information encoded in bias- and time-dependent electrostatic interactions between the tip and sample and effectively down-samples the cantilever response to a single measurement of CPD per pixel. This level of detail is insufficient for electroactive materials, devices, ormore » solid-liquid interfaces, where non-linear dielectrics are present or spurious electrostatic events are possible. Here, we simulate and experimentally validate a novel approach for spatially resolved KPFM capable of a full information transfer of the dynamic electric processes occurring between tip and sample. General acquisition mode, or G-Mode, adopts a big data approach utilising high speed detection, compression, and storage of the raw cantilever deflection signal in its entirety at high sampling rates (> 4 MHz), providing a permanent record of the tip trajectory. We develop a range of methodologies for analysing the resultant large multidimensional datasets involving classical, physics-based and information-based approaches. Physics-based analysis of G-Mode KPFM data recovers the parabolic bias dependence of the electrostatic force for each cycle of the excitation voltage, leading to a multidimensional dataset containing spatial and temporal dependence of the CPD and capacitance channels. We use multivariate statistical methods to reduce data volume and separate the complex multidimensional data sets into statistically significant components that can then be mapped onto separate physical mechanisms. Overall, G-Mode KPFM offers a new paradigm to study dynamic electric phenomena in electroactive interfaces as well as offer a promising approach to extend KPFM to solid-liquid interfaces.« less

Transport processes in directional solidification and their effects on microstructure development

NASA Astrophysics Data System (ADS)

Mazumder, Prantik

The processing of materials with unique electronic, mechanical, optical and thermal properties plays a crucial role in modern technology. The quality of these materials depend strongly on the microstructures and the solute/dopant fields in the solid product, that are strongly influenced by the intricate coupling of heat and mass transfer and melt flow in the growth systems. An integrated research program is developed that include precisely characterized experiments and detailed physical and numerical modeling of the complex transport and dynamical processes. Direct numerical simulation of the solidification process is carried out that takes into account the unsteady thermo-solutal convection in the vertical Bridgman crystal growth system, and accurately models the thermal interaction between the furnace and the ampoule by appropriately using experimentally measured thermal profiles. The flow instabilities and transitions and the nonlinear evolution following the transitions are investigated by time series and flow pattern analysis. A range of complex dynamical behavior is predicted with increasing thermal Rayleigh number. The route to chaos appears as: steady convection --> transient mono-periodic --> transient bi-periodic --> transient quasiperiodic --> transient intermittent oscillation- relaxation --> stable intermittent oscillation-relaxation attractor. The spatio-temporal dynamics of the melt flow is found to be directly related to the spatial patterns observed experimentally in the solidified crystals. The application of the model to two phase Sn-Cd peritectic alloys showed that a new class of tree-like oscillating microstructure develops in the solid phase due to unsteady thermo-solutal convection in the liquid melt. These oscillating layered structures can give the illusion of band structures on a plane of polish. The model is applied to single phase solidification in the Al-Cu and Pb-Sn systems to characterize the effect of convection on the macroscopic shape and disorder in the primary arm spacing of the cellular/dendritic freezing front. The apparently puzzling experimental observation of higher disorder in the weakly convective Al-Cu system than that in the highly convective Pb-Sn system is explained by the numerical calculations.

Thermal Fault Tolerance Analysis of Carbon Fiber Rope Barrier Systems for Use in the Reusable Solid Rocket Motor ( RSRM) Nozzle Joints

NASA Technical Reports Server (NTRS)

Clayton, J. Louie; Phelps, Lisa (Technical Monitor)

2001-01-01

Carbon Fiber Rope (CFR) thermal barrier systems are being considered for use in several RSRM (Reusable Solid Rocket Motor) nozzle joints as a replacement for the current assembly gap close-out process/design. This study provides for development and test verification of analysis methods used for flow-thermal modeling of a CFR thermal barrier subject to fault conditions such as rope combustion gas blow-by and CFR splice failure. Global model development is based on a 1-D (one dimensional) transient volume filling approach where the flow conditions are calculated as a function of internal 'pipe' and porous media 'Darcy' flow correlations. Combustion gas flow rates are calculated for the CFR on a per-linear inch basis and solved simultaneously with a detailed thermal-gas dynamic model of a local region of gas blow by (or splice fault). Effects of gas compressibility, friction and heat transfer are accounted for the model. Computational Fluid Dynamic (CFD) solutions of the fault regions are used to characterize the local flow field, quantify the amount of free jet spreading and assist in the determination of impingement film coefficients on the nozzle housings. Gas to wall heat transfer is simulated by a large thermal finite element grid of the local structure. The employed numerical technique loosely couples the FE (Finite Element) solution with the gas dynamics solution of the faulted region. All free constants that appear in the governing equations are calibrated by hot fire sub-scale test. The calibrated model is used to make flight predictions using motor aft end environments and timelines. Model results indicate that CFR barrier systems provide a near 'vented joint' style of pressurization. Hypothetical fault conditions considered in this study (blow by, splice defect) are relatively benign in terms of overall heating to nozzle metal housing structures.

Full data acquisition in Kelvin Probe Force Microscopy: Mapping dynamic electric phenomena in real space

DOE PAGES

Balke, Nina; Kalinin, Sergei V.; Jesse, Stephen; ...

2016-08-12

Kelvin probe force microscopy (KPFM) has provided deep insights into the role local electronic, ionic and electrochemical processes play on the global functionality of materials and devices, even down to the atomic scale. Conventional KPFM utilizes heterodyne detection and bias feedback to measure the contact potential difference (CPD) between tip and sample. This measurement paradigm, however, permits only partial recovery of the information encoded in bias- and time-dependent electrostatic interactions between the tip and sample and effectively down-samples the cantilever response to a single measurement of CPD per pixel. This level of detail is insufficient for electroactive materials, devices, ormore » solid-liquid interfaces, where non-linear dielectrics are present or spurious electrostatic events are possible. Here, we simulate and experimentally validate a novel approach for spatially resolved KPFM capable of a full information transfer of the dynamic electric processes occurring between tip and sample. General acquisition mode, or G-Mode, adopts a big data approach utilising high speed detection, compression, and storage of the raw cantilever deflection signal in its entirety at high sampling rates (> 4 MHz), providing a permanent record of the tip trajectory. We develop a range of methodologies for analysing the resultant large multidimensional datasets involving classical, physics-based and information-based approaches. Physics-based analysis of G-Mode KPFM data recovers the parabolic bias dependence of the electrostatic force for each cycle of the excitation voltage, leading to a multidimensional dataset containing spatial and temporal dependence of the CPD and capacitance channels. We use multivariate statistical methods to reduce data volume and separate the complex multidimensional data sets into statistically significant components that can then be mapped onto separate physical mechanisms. Overall, G-Mode KPFM offers a new paradigm to study dynamic electric phenomena in electroactive interfaces as well as offer a promising approach to extend KPFM to solid-liquid interfaces.« less

Energy properties of solid fossil fuels and solid biofuels

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

Holubcik, Michal, E-mail: michal.holubcik@fstroj.uniza.sk; Jandacka, Jozef, E-mail: jozef.jandacka@fstroj.uniza.sk; Kolkova, Zuzana, E-mail: zuzana.kolkova@rc.uniza.sk

The paper deals about the problematic of energy properties of solid biofuels in comparison with solid fossil fuels. Biofuels are alternative to fossil fuels and their properties are very similar. During the experiments were done in detail experiments to obtain various properties of spruce wood pellets and wheat straw pellets like biofuels in comparison with brown coal and black coal like fossil fuels. There were tested moisture content, volatile content, fixed carbon content, ash content, elementary analysis (C, H, N, S content) and ash fusion temperatures. The results show that biofuels have some advantages and also disadvantages in comparison withmore » solid fossil fuels.« less

On the prospects of application and development of solid-state photomultipliers for the task of analog detecting of pulsed optical signals

NASA Astrophysics Data System (ADS)

Bogdanov, S. V.; Kolobov, N. A.; Levin, E. V.; Pozdnyakov, Y. I.; Shubin, V. E.; Shushakov, D. A.; Sitarsky, K. Yu.; Torgovnikov, R. A.

2018-02-01

In this paper, we analyze the influence of the crosstalk level and the dynamic range on the basic characteristics of a silicon solid-state photomultiplier and demonstrate their importance for detecting of optical signals with backlight illumination, in particular, for LIDAR application. Experimental results obtained in the study of threshold and fluctuation parameters of detectors with different levels of crosstalk and dynamic range are presented. It is shown that the detector design combining a high dynamic range with a small crosstalk gives a noticeable advantage in such applications.

Atomistic Simulation of Interfaces in Materials of Solid State Ionics

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Low Stretch Solid-Fuel Flame Transient Response to a Step Change in Gravity

NASA Technical Reports Server (NTRS)

Armstrong, J. B.; Olson, S. L.; T'ien, J. S.

2003-01-01

The effect of a step change in gravity level on the stability of low stretch diffusion flames over a solid fuel is studied both numerically and experimentally. Drop tower experiments have been conducted in NASA Glenn Research Center's 5.2 Zero Gravity Facility. In the experiments burning PMMA cylinders, a dynamic transition is observed when the steadily burning 1g flame is dropped and becomes a 0g flame. To understand the physics behind this dynamic transition, a transient stagnation point model has been developed which includes gas-phase radiation and solid phase coupling to describe this dynamic process. In this paper, the experimental results are compared with the model predictions. Both model and experiment show that the interior of the solid phase does not have time to change significantly in the few seconds of drop time, so the experimental results are pseudo-steady in the gas-phase, but the solid is inherently unsteady over long time scales. The model is also used to examine the importance of fractional heat losses on extinction, which clearly demonstrates that as the feedback from the flame decreases, the importance of the ongoing heat losses becomes greater, and extinction is observed when these losses represent 80% or more of the flame feedback.

Patterns formation in ferrofluids and solid dissolutions using stochastic models with dissipative dynamics

NASA Astrophysics Data System (ADS)

Morales, Marco A.; Fernández-Cervantes, Irving; Agustín-Serrano, Ricardo; Anzo, Andrés; Sampedro, Mercedes P.

2016-08-01

A functional with interactions short-range and long-range low coarse-grained approximation is proposed. This functional satisfies models with dissipative dynamics A, B and the stochastic Swift-Hohenberg equation. Furthermore, terms associated with multiplicative noise source are added in these models. These models are solved numerically using the method known as fast Fourier transform. Results of the spatio-temporal dynamic show similarity with respect to patterns behaviour in ferrofluids phases subject to external fields (magnetic, electric and temperature), as well as with the nucleation and growth phenomena present in some solid dissolutions. As a result of the multiplicative noise effect over the dynamic, some microstructures formed by changing solid phase and composed by binary alloys of Pb-Sn, Fe-C and Cu-Ni, as well as a NiAl-Cr(Mo) eutectic composite material. The model A for active-particles with a non-potential term in form of quadratic gradient explain the formation of nanostructured particles of silver phosphate. With these models is shown that the underlying mechanisms in the patterns formation in all these systems depends of: (a) dissipative dynamics; (b) the short-range and long-range interactions and (c) the appropiate combination of quadratic and multiplicative noise terms.

Analysis of film cooling in rocket nozzles

NASA Technical Reports Server (NTRS)

Woodbury, Keith A.

1992-01-01

Computational Fluid Dynamics (CFD) programs are customarily used to compute details of a flow field, such as velocity fields or species concentrations. Generally they are not used to determine the resulting conditions at a solid boundary such as wall shear stress or heat flux. However, determination of this information should be within the capability of a CFD code, as the code supposedly contains appropriate models for these wall conditions. Before such predictions from CFD analyses can be accepted, the credibility of the CFD codes upon which they are based must be established. This report details the progress made in constructing a CFD model to predict the heat transfer to the wall in a film cooled rocket nozzle. Specifically, the objective of this work is to use the NASA code FDNS to predict the heat transfer which will occur during the upcoming hot-firing of the Pratt & Whitney 40K subscale nozzle (1Q93). Toward this end, an M = 3 wall jet is considered, and the resulting heat transfer to the wall is computed. The values are compared against experimental data available in Reference 1. Also, FDNS's ability to compute heat flux in a reacting flow will be determined by comparing the code's predictions against calorimeter data from the hot firing of a 40K combustor. The process of modeling the flow of combusting gases through the Pratt & Whitney 40K subscale combustor and nozzle is outlined. What follows in this report is a brief description of the FDNS code, with special emphasis on how it handles solid wall boundary conditions. The test cases and some FDNS solution are presented next, along with comparison to experimental data. The process of modeling the flow through a chamber and a nozzle using the FDNS code will also be outlined.

Probing the nanoscale with high-speed interferometry of an impacting drop

NASA Astrophysics Data System (ADS)

Thoroddsen, S. T.; Li, E. Q.; Vakarelski, I. U.; Langley, K.

2017-02-01

The simple phenomenon of a water drop falling onto a glass plate may seem like a trivial fluid mechanics problem. However, detailed imaging has shown that this process is highly complex and a small air-bubble is always entrapped under the drop when it makes contact with the solid. This bubble can interfere with the uniformity of spray coatings and degrade inkjet fabrication of displays etc. We will describe how we use high-speed interferometry at 5 million frames per second to understand the details of this process. As the impacting drop approaches the solid, the dynamics are characterized by a balance between the lubrication pressure in the thin air layer and the inertia of the bot-tom of the drop. This deforms the drop, forming a dimple at its bottom and making the drop touch the surface along a ring, thereby entrapping the air-layer, which is typically 1-3 μm thick. This air-layer can be highly compressed and the deceleration of the bottom of the drop can be as large as 300,000 g. We describe how the thickness evolution of the lubricating air-layer is extracted from following the interference fringes between frames. Two-color interferometry is also used to extract absolute layer thicknesses. Finally, we identify the effects of nanometric surface roughness on the first contact of the drop with the substrate. Here we need to resolve the 100 nm thickness changes occurring during 200 ns intervals, requiring these state of the art high-speed cameras. Surprisingly, we see a ring of micro-bubbles marking the first contact of the drop with the glass, only for microscope slides, which have a typical roughness of 20 nm, while such rings are absent for drop impacts onto molecularly smooth mica surfaces.

A Study on Optimal Sizing of Pipeline Transporting Equi-sized Particulate Solid-Liquid Mixture

NASA Astrophysics Data System (ADS)

Asim, Taimoor; Mishra, Rakesh; Pradhan, Suman; Ubbi, Kuldip

2012-05-01

Pipelines transporting solid-liquid mixtures are of practical interest to the oil and pipe industry throughout the world. Such pipelines are known as slurry pipelines where the solid medium of the flow is commonly known as slurry. The optimal designing of such pipelines is of commercial interests for their widespread acceptance. A methodology has been evolved for the optimal sizing of a pipeline transporting solid-liquid mixture. Least cost principle has been used in sizing such pipelines, which involves the determination of pipe diameter corresponding to the minimum cost for given solid throughput. The detailed analysis with regard to transportation of slurry having solids of uniformly graded particles size has been included. The proposed methodology can be used for designing a pipeline for transporting any solid material for different solid throughput.

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

Aromí, G.; Beavers, C. M.; Sánchez Costa, J.

Crystal-to-crystal transformations have been crucial in the understanding of solid-state processes, since these may be studied in detail by means of single crystal X-ray diffraction (SCXRD) techniques. The description of the mechanisms and potential intermediates of those processes remains very challenging. In fact, solid-state transient states have rarely been observed, at least to a sufficient level of detail. We have investigated the process of guest extrusion from the non-porous molecular material [Fe(bpp)(H 2L)](ClO 4) 2·1.5C 3H 6O (bpp = 2,6-bis(pyrazol-3-yl)pyridine; H 2L = 2,6-bis(5-(2-methoxyphenyl)-pyrazol-3-yl)pyridine; C 3H 6O = acetone), which occurs through ordered diffusion of acetone in a crystal-to-crystal manner,more » leading to dramatic structural changes. The slow kinetics of the transition allows thermal trapping of the system at various intermediate stages. The transiting single crystal can be then examined at these points through synchrotron SCXRD, offering a window upon the mechanism of the transformation at the molecular scale. These experiments have unveiled the development of an ordered intermediate phase, distinct from the initial and the final states, coexisting as the process advances with either of these two phases or, at a certain moment with both of them. The new intermediate phase has been structurally characterized in full detail by SCXRD, providing insights into the mechanism of this diffusion triggered solid-state phenomenon. Lastly, the process has been also followed by calorimetry, optical microscopy, local Raman spectroscopy and powder X-ray diffraction. The discovery and description of an intermediate ordered state in a molecular solid-state transformation is of great interest and will help to understand the mechanistic details and reaction pathways underlying these transformations.« less

Proceedings of the Geodesy/Solid Earth and Ocean Physics (GEOP) Research Conferences

NASA Technical Reports Server (NTRS)

Mueller, I. I. (Editor)

1975-01-01

Papers are presented dealing with interdisciplinary research in the fields of geodesy, solid earth and ocean physics. Topics discussed include: solid earth and ocean tides; the rotation of the earth and polar motion; vertical crustal motions; the geoid and ocean surface; earthquake mechanism; sea level changes; and lunar dynamics.

Dynamic effect of total solid content, low substrate/inoculum ratio and particle size on solid-state anaerobic digestion.

PubMed

Motte, J-C; Escudié, R; Bernet, N; Delgenes, J-P; Steyer, J-P; Dumas, C

2013-09-01

Among all the process parameters of solid-state anaerobic digestion (SS-AD), total solid content (TS), inoculation (S/X ratio) and size of the organic solid particles can be optimized to improve methane yield and process stability. To evaluate the effects of each parameter and their interactions on methane production, a three level Box-Behnken experimental design was implemented in SS-AD batch tests degrading wheat straw by adjusting: TS content from 15% to 25%, S/X ratio (in volatile solids) between 28 and 47 and particle size with a mean diameter ranging from 0.1 to 1.4mm. A dynamic analysis of the methane production indicates that the S/X ratio has only an effect during the start-up phase of the SS-AD. During the growing phase, TS content becomes the main parameter governing the methane production and its strong interaction with the particle size suggests the important role of water compartmentation on SS-AD. Copyright © 2013 Elsevier Ltd. All rights reserved.

Project of Ariane 5 LV family advancement by use of reusable fly-back boosters (named “Bargouzine”)

NASA Astrophysics Data System (ADS)

Sumin, Yu.; Bonnal, Ch.; Kostromin, S.; Panichkin, N.

2007-12-01

The paper concerns possible concept variants of a partially reusable Heavy-Lift Launch Vehicle derived from the advanced basic launcher (Ariane-2010) by means of substitution of the EAP Solid Rocket Boosters for a Reusable Starting Stage consisting two Liquid-propellant Reusable Fly-Back Boosters called "Bargouzin". This paper describes the status of the presently studied RFBB concepts during its three phases. The first project phase was dedicated to feasibility expertise of liquid-rocket reusable fly-back boosters ("Baikal" type) utilization for heavy-lift space launch vehicle. The design features and main conclusions are presented. The second phase has been performed with the purpose of selection of preferable concept among the alternative ones for the future Ariane LV modernization by using RFBB instead of EAP Boosters. The main requirements, logic of work, possible configuration and conclusion are presented. Initial aerodynamic, ballistic, thermoloading, dynamic loading, trade-off and comparison analysis have been performed on these concepts. The third phase consists in performing a more detailed expertise of the chosen LV concept. This part summarizes some of the more detailed results related to flight performance, system mass, thermoprotection system, aspects of technologies, ground complex modification, comparison analyses and conclusion.

An innovative demonstration of high power density in a compact MHD generator

NASA Astrophysics Data System (ADS)

Lineberry, J. T.; Schmidt, H. J.; Chapman, J. N.

1988-05-01

This document is the first semi-annual report for this project. It has been prepared in accordance with contractual reporting obligations and contains a written summary of the research work which has been performed since the beginning of the project through March 31, 1988. During this period, research work has included a variety of studies on several aspects of the overall project as was needed to scope out the requirements for proceeding with a detailed design of experimental hardware. One of the major objectives of these efforts was to provide a definition of operating conditions that are required to allow this MHD system to meet the program objectives. These background studies encompassed detailed analyses of the combustion of the aluminum/carbon (Al:C) solid fuel and evaluations of the gas dynamic characteristics of the combustion plasma produced by combustion. Another major effort was that of analyses and predictions of the performance of conceptual designs for the MHD generator. Both of these tasks were directed at obtaining necessary information which would allow geometric scaling of the experimental MHD system. A summary of the design studies that were performed is given within the body of this report.

Numerical Analysis of the Dynamics of Nonlinear Solids and Structures

DTIC Science & Technology

2008-08-01

to arrive to a new numerical scheme that exhibits rigorously the dissipative character of the so-called canonical free en - ergy characteristic of...UCLA), February 14 2006. 5. "Numerical Integration of the Nonlinear Dynamics of Elastoplastic Solids," keynote lecture , 3rd European Conference on...Computational Mechanics (ECCM 3), Lisbon, Portugal, June 5-9 2006. 6. "Energy-Momentum Schemes for Finite Strain Plasticity," keynote lecture , 7th

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

PubMed Central

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

2015-01-01

A grand challenge in materials research is to understand complex electronic correlation and non-equilibrium atomic interactions, and how such intrinsic properties and dynamic processes affect energy transfer and defect evolution in irradiated materials. Here we report that chemical disorder, with an increasing number of principal elements and/or altered concentrations of specific elements, in single-phase concentrated solid solution alloys can lead to substantial reduction in electron mean free path and orders of magnitude decrease in electrical and thermal conductivity. The subsequently slow energy dissipation affects defect dynamics at the early stages, and consequentially may result in less deleterious defects. Suppressed damage accumulation with increasing chemical disorder from pure nickel to binary and to more complex quaternary solid solutions is observed. Understanding and controlling energy dissipation and defect dynamics by altering alloy complexity may pave the way for new design principles of radiation-tolerant structural alloys for energy applications. PMID:26507943

A generalized transport-velocity formulation for smoothed particle hydrodynamics

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

Zhang, Chi; Hu, Xiangyu Y., E-mail: xiangyu.hu@tum.de; Adams, Nikolaus A.

The standard smoothed particle hydrodynamics (SPH) method suffers from tensile instability. In fluid-dynamics simulations this instability leads to particle clumping and void regions when negative pressure occurs. In solid-dynamics simulations, it results in unphysical structure fragmentation. In this work the transport-velocity formulation of Adami et al. (2013) is generalized for providing a solution of this long-standing problem. Other than imposing a global background pressure, a variable background pressure is used to modify the particle transport velocity and eliminate the tensile instability completely. Furthermore, such a modification is localized by defining a shortened smoothing length. The generalized formulation is suitable formore » fluid and solid materials with and without free surfaces. The results of extensive numerical tests on both fluid and solid dynamics problems indicate that the new method provides a unified approach for multi-physics SPH simulations.« less

Sierra/Solid Mechanics 4.48 User's Guide.

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

Merewether, Mark Thomas; Crane, Nathan K; de Frias, Gabriel Jose

Sierra/SolidMechanics (Sierra/SM) is a Lagrangian, three-dimensional code for finite element analysis of solids and structures. It provides capabilities for explicit dynamic, implicit quasistatic and dynamic analyses. The explicit dynamics capabilities allow for the efficient and robust solution of models with extensive contact subjected to large, suddenly applied loads. For implicit problems, Sierra/SM uses a multi-level iterative solver, which enables it to effectively solve problems with large deformations, nonlinear material behavior, and contact. Sierra/SM has a versatile library of continuum and structural elements, and a large library of material models. The code is written for parallel computing environments enabling scalable solutionsmore » of extremely large problems for both implicit and explicit analyses. It is built on the SIERRA Framework, which facilitates coupling with other SIERRA mechanics codes. This document describes the functionality and input syntax for Sierra/SM.« less

Universality of (2+1)-dimensional restricted solid-on-solid models

NASA Astrophysics Data System (ADS)

Kelling, Jeffrey; Ódor, Géza; Gemming, Sibylle

2016-08-01

Extensive dynamical simulations of restricted solid-on-solid models in D =2 +1 dimensions have been done using parallel multisurface algorithms implemented on graphics cards. Numerical evidence is presented that these models exhibit Kardar-Parisi-Zhang surface growth scaling, irrespective of the step heights N . We show that by increasing N the corrections to scaling increase, thus smaller step-sized models describe better the asymptotic, long-wave-scaling behavior.

Reaction wheel low-speed compensation using a dither signal

NASA Astrophysics Data System (ADS)

Stetson, John B., Jr.

1993-08-01

A method for improving low-speed reaction wheel performance on a three-axis controlled spacecraft is presented. The method combines a constant amplitude offset with an unbiased, oscillating dither to harmonically linearize rolling solid friction dynamics. The complete, nonlinear rolling solid friction dynamics using an analytic modification to the experimentally verified Dahl solid friction model were analyzed using the dual-input describing function method to assess the benefits of dither compensation. The modified analytic solid friction model was experimentally verified with a small dc servomotor actuated reaction wheel assembly. Using dither compensation abrupt static friction disturbances are eliminated and near linear behavior through zero rate can be achieved. Simulated vehicle response to a wheel rate reversal shows that when the dither and offset compensation is used, elastic modes are not significantly excited, and the uncompensated attitude error reduces by 34:1.

Solid-on-solid contact in a sphere-wall collision in a viscous fluid

NASA Astrophysics Data System (ADS)

Birwa, Sumit Kumar; Rajalakshmi, G.; Govindarajan, Rama; Menon, Narayanan

2018-04-01

We study experimentally the collision between a sphere falling through a viscous fluid and a solid plate below. It is known that there is a well-defined threshold Stokes number above which the sphere rebounds from such a collision. Our experiment tests for direct contact between the colliding bodies and, contrary to prior theoretical predictions, shows that solid-on-solid contact occurs even for Stokes numbers just above the threshold for rebounding. The dissipation is fluid dominated, though details of the contact mechanics depend on the surface and bulk properties of the solids. Our experiments and a model calculation indicate that mechanical contact between the two colliding objects is generic and will occur for any realistic surface roughness.

Dynamics of ultra-thin polystyrene with and without a (artificial) dead layer studied by resonance enhanced dynamic light scattering

NASA Astrophysics Data System (ADS)

Vianna, S. D. B.; Lin, F. Y.; Plum, M. A.; Duran, H.; Steffen, W.

2017-05-01

Using non-invasive, marker-free resonance enhanced dynamic light scattering, the dynamics of capillary waves on ultrathin polystyrene films' coupling to the viscoelastic and mechanical properties have been studied. The dynamics of ultrathin polymer films is still debated. In particular the question of what influence either the solid substrate and/or the fluid-gas interface has on the dynamics and the mechanical properties of films of glass forming liquids as polymers is in the focus of the present research. As a consequence, e.g., viscosity close to interfaces and thus the average viscosity of very thin films are prone to change. This study is focused on atactic, non-entangled polystyrene thin films on the gold surface. A slow dynamic mode was observed with Vogel-Fulcher-Tammann temperature dependence, slowing down with decreasing film thickness. We tentatively attribute this relaxation mode to overdamped capillary waves because of its temperature dependence and the dispersion with a wave vector which was found. No signs of a more mobile layer at the air/polymer interface or of a "dead layer" at the solid/polymer interface were found. Therefore we investigated the influence of an artificially created dead layer on the capillary wave dynamics by introducing covalently bound polystyrene polymer brushes as anchors. The dynamics was slowed down to a degree more than expected from theoretical work on the increase of density close to the solid liquid interface—instead of a "dead layer" of 2 nm, the interaction seems to extend more than 10 nm into the polymer.

Selection rules for harmonic generation in solids

NASA Astrophysics Data System (ADS)

Moiseyev, Nimrod

2015-05-01

High-order harmonic generation (HHG) in a bulk crystal was first observed in 2011 [S. Ghimire, A. D. DiChiara, E. Sistrunk, P. Agostini, L. F. DiMauro, and D. A. Reis, Nat. Phys. 7, 138 (2011), 10.1038/nphys1847]. Only odd-order harmonics were observed as expected on the basis of the selection rules in solids, which were derived when only the interband currents were taken into consideration. Here we study HHG in solids when the intraband currents are taken into consideration as well. We show that the dynamical selection rules are broken in solids and the possibility of generation of even-order harmonics cannot be excluded on the basis of the dynamical symmetry analysis. However, a simple analysis of the expression we obtained for the amplitude of the emitted high-order harmonics shows, without the need to carry out numerical calculations, that the even-order harmonics are suppressed due to the localization of the field-free one-electron density probability on the atoms in the solids.

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

Impact of operating conditions on performance of a novel gas double-dynamic solid-state fermentation bioreactor (GDSFB).

PubMed

Chen, Hongzhang; Li, Yanjun; Xu, Fujian

2013-11-01

A self-designed novel solid-state fermentation (SSF) bioreactor named "gas double-dynamic solid-state fermentation bioreactor (GDSFB)" showed great success in processes for the production of several valuable products. For the present study, a simple GDSFB (2 L in volume) was designed to investigate the impact of exhaust time on SSF performance. Both air pressure and vent aperture significantly influenced the exhaust time. The production of cellulase by Penicillium decumbens JUA10 was studied in this bioreactor. When the vent aperture was maintained at 0.2 cm, the highest FPA activity of 17.2 IU/g dry solid-state medium was obtained at an air pressure of 0.2 MPa (gauge pressure). When the air pressure was maintained at 0.2 MPa, a vent aperture of 0.3 cm gave the highest FPA activity of 18.0 IU/g dry solid-state medium. Further analysis revealed that the exhaust time was a crucial indicator of good performance in GDSFB.

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

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

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

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

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

DOE PAGES

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

2015-06-26

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

[Fundamentals of plasma chemistry and its application to drug engineering].

PubMed

Kuzuya, M

1996-04-01

In this review, our novel research works in both low temperature plasma chemistry and solid state plasma chemistry were described. As for low temperature plasma, the ESR study on plasma-induced radicals of several selected conventional polymers was shown including the detailed analyses of the radical structure and the mechanism by which the radicals were formed on typical degradable methacrylic polymers and cross-linkable polystyrene. One of the pharmaceutical applications of the plasma processing for drug delivery system (DDS) was also described, which includes the preparations of double-compressed tablet consisting of drugs as a core material and various types of polymers as a wall material followed by plasma-irradiation on such a tablet. As for solid state plasma, the detailed reaction mechanism of solid state mechanochemical polymerization was shown including the solid state single electron transfer and the special feature of the resulting polymers. The structural criteria for polymerizable monomer derived from the quantum chemical considerations were also established. Based on the above findings, we synthesized various polymeric prodrugs by mechanochemical polymerization and studied the nature of hydrolyses (drug release).

Development and utilization of new diagnostics for dense-phase pneumatic transport

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

Louge, M.Y.; Jenkins, J.T.

Dense-phase pneumatic transport is an attractive means of conveying solids. Unfortunately, because of the high solid concentrations, this transport method is a difficult regime in which to carry out detailed measurements. Hence most details of the flow are unknown. In this context, the main objective of this work is to develop probes for local measurements of solid velocity and holdup in dense gas-solid flows. In particular, the authors have designed capacitance probes to measure local, time-dependent particle concentrations, and a new optical fiber probe based on laser-induced-phosphorescence to measure particle velocities. The principles for the capacitance and optical diagnostics weremore » given in the first and second quarterly reports. A final version of the optical fiber probe was designed in the previous reporting period. Because granular flows depends strongly on the nature of their interaction with a boundary, the authors have sought in the present reporting period to verify the boundary conditions recently calculated by Jenkins (J. Appl. Mech., in press (1991)) using computer simulations. 2 refs., 2 figs.« less

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

Solar Power Satellite (SPS) solid-state antenna power combiner

NASA Technical Reports Server (NTRS)

1980-01-01

A low loss power-combining microstrip antenna suitable for solid state solar power satellite (SPS) application was developed. A unique approach for performing both the combining and radiating function in a single cavity-type circuit was verified, representing substantial refinements over previous demonstration models in terms of detailed geometry to obtain good matching and adequate bandwidth at the design frequency. The combiner circuit was designed, built, and tested and the overall results support the view that the solid state power-combining antenna approach is a viable candidate for a solid state SPS antenna building block.

SMP: A solid modeling program version 2.0

NASA Technical Reports Server (NTRS)

Randall, D. P.; Jones, K. H.; Vonofenheim, W. H.; Gates, R. L.; Matthews, C. G.

1986-01-01

The Solid Modeling Program (SMP) provides the capability to model complex solid objects through the composition of primitive geometric entities. In addition to the construction of solid models, SMP has extensive facilities for model editing, display, and analysis. The geometric model produced by the software system can be output in a format compatible with existing analysis programs such as PATRAN-G. The present version of the SMP software supports six primitives: boxes, cones, spheres, paraboloids, tori, and trusses. The details for creating each of the major primitive types is presented. The analysis capabilities of SMP, including interfaces to existing analysis programs, are discussed.

Wetting Hysteresis at the Molecular Scale

NASA Technical Reports Server (NTRS)

Jin, Wei; Koplik, Joel; Banavar, Jayanth R.

1996-01-01

The motion of a fluid-fluid-solid contact line on a rough surface is well known to display hysteresis in the contact angle vs. velocity relationship. In order to understand the phenomenon at a fundamental microscopic level, we have conducted molecular dynamics computer simulations of a Wilhelmy plate experiment in which a solid surface is dipped into a liquid bath, and the force-velocity characteristics are measured. We directly observe a systematic variation of force and contact angle with velocity, which is single-valued for the case of an atomically smooth solid surface. In the microscopically rough case, however, we find (as intuitively expected) an open hysteresis loop. Further characterization of the interface dynamics is in progress.

The Design, Synthesis, and Study of Solid-State Molecular Rotors: Structure/Function Relationships for Condensed-Phase Anisotropic Dynamics

NASA Astrophysics Data System (ADS)

Vogelsberg, Cortnie Sue

Amphidynamic crystals are an extremely promising platform for the development of artificial molecular machines and stimuli-responsive materials. In analogy to skeletal muscle, their function will rely upon the collective operation of many densely packed molecular machines (i.e. actin-bound myosin) that are self-assembled in a highly organized anisotropic medium. By choosing lattice-forming elements and moving "parts" with specific functionalities, individual molecular machines may be synthesized and self-assembled in order to carry out desirable functions. In recent years, efforts in the design of amphidynamic materials based on molecular gyroscopes and compasses have shown that a certain amount of free volume is essential to facilitate internal rotation and reorientation within a crystal. In order to further establish structure/function relationships to advance the development of increasingly complex molecular machinery, molecular rotors and a molecular "spinning" top were synthesized and incorporated into a variety of solid-state architectures with different degrees of periodicity, dimensionality, and free volume. Specifically, lamellar molecular crystals, hierarchically ordered periodic mesoporous organosilicas, and metal-organic frameworks were targeted for the development of solid-state molecular machines. Using an array of solid-state nuclear magnetic resonance spectroscopy techniques, the dynamic properties of these novel molecular machine assemblies were determined and correlated with their corresponding structural features. It was found that architecture type has a profound influence on functional dynamics. The study of layered molecular crystals, composed of either molecular rotors or "spinning" tops, probed functional dynamics within dense, highly organized environments. From their study, it was discovered that: 1) crystallographically distinct sites may be utilized to differentiate machine function, 2) halogen bonding interactions are sufficiently strong to direct an assembly of molecular machines, 3) the relative flexibility of the crystal environment proximate to a dynamic component may have a significant effect on its function, and, 4) molecular machines, which possess both solid-state photochemical reactivity and dynamics may show complex reaction kinetics if the correlation time of the dynamic process and the lifetime of the excited state occur on the same time scale and the dynamic moiety inherently participates as a reaction intermediate. The study of periodic mesoporous organosilica with hierarchical order probed molecular dynamics within 2D layers of molecular rotors, organized in only one dimension and with ca. 50% exposed to the mesopore free volume. From their study, it was discovered that: 1) molecular rotors, which comprise the layers of the mesopore walls, form a 2D rotational glass, 2) rotator dynamics within the 2D rotational glass undergo a transition to a 2D rotational fluid, and, 3) a 2D rotational glass transition may be exploited to develop hyper-sensitive thermally activated molecular machines. The study of a metal-organic framework assembled from molecular rotors probed dynamics in a periodic three-dimensional free-volume environment, without the presence of close contacts. From the study of this solid-state material, it was determined that: 1) the intrinsic electronic barrier is one of the few factors, which may affect functional dynamics in a true free-volume environment, and, 2) molecular machines with dynamic barriers <

Micronutrient dynamics after thermal pretreatment of olive mill solid waste.

PubMed

Almansa, Ana R; Rodriguez-Galan, Monica; Borja, Rafael; Fermoso, Fernando G

2015-09-01

This study investigated metal dynamics, and their bioavailability, before and after thermal pretreatment of olive mill solid waste (OMSW), using a sequential metal extraction scheme. The 11.5% increase of cobalt in the most available fraction after the pretreatment coupled to the increase of methane production rate have been a good indicator that the OMSW anaerobic digestion might be metal limited due to the lack of cobalt. Copyright © 2015 Elsevier Ltd. All rights reserved.

Chromatography, solid-phase extraction, and capillary electrochromatography with MIPs.

PubMed

Tóth, Blanka; Horvai, George

2012-01-01

Most analytical applications of molecularly imprinted polymers are based on their selective adsorption properties towards the template or its analogs. In chromatography, solid phase extraction and electrochromatography this adsorption is a dynamic process. The dynamic process combined with the nonlinear adsorption isotherm of the polymers and other factors results in complications which have limited the success of imprinted polymers. This chapter explains these problems and shows many examples of successful applications overcoming or avoiding the problems.

Solid-State Division progress report for period ending March 31, 1983

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

Green, P.H.; Watson, D.M.

1983-09-01

Progress and activities are reported on: theoretical solid-state physics (surfaces; electronic, vibrational, and magnetic properties; particle-solid interactions; laser annealing), surface and near-surface properties of solids (surface, plasma-material interactions, ion implantation and ion-beam mixing, pulsed-laser and thermal processing), defects in solids (radiation effects, fracture, impurities and defects, semiconductor physics and photovoltaic conversion), transport properties of solids (fast-ion conductors, superconductivity, mass and charge transport in materials), neutron scattering (small-angle scattering, lattice dynamics, magnetic properties, structure and instrumentation), and preparation and characterization of research materials (growth and preparative methods, nuclear waste forms, special materials). (DLC)

Apparatus for dynamic and static measurements of mechanical properties of solids and of flux-lattice in type-II superconductors at low frequency (10 - 5-10 Hz) and temperature (4.7-500 K)

NASA Astrophysics Data System (ADS)

D'Anna, G.; Benoit, W.

1990-12-01

A forced torsional pendulum which permits us to examine anelastic mechanical properties of solids as well as for flux-lattice in type-II superconductors, has been built to explore the low frequency and low temperature range. It works on the principle of dynamic frequency response function measurement and appears to be a powerful instrument for studying structural defect motions as well as flux line dynamics. As an additional quantity, the magnetization or the plastic strain can be statically measured by the same apparatus.

Chemical degradation of proteins in the solid state with a focus on photochemical reactions.

PubMed

Mozziconacci, Olivier; Schöneich, Christian

2015-10-01

Protein pharmaceuticals comprise an increasing fraction of marketed products but the limited solution stability of proteins requires considerable research effort to prepare stable formulations. An alternative is solid formulation, as proteins in the solid state are thermodynamically less susceptible to degradation. Nevertheless, within the time of storage a large panel of kinetically controlled degradation reactions can occur such as, e.g., hydrolysis reactions, the formation of diketopiperazine, condensation and aggregation reactions. These mechanisms of degradation in protein solids are relatively well covered by the literature. Considerably less is known about oxidative and photochemical reactions of solid proteins. This review will provide an overview over photolytic and non-photolytic degradation reactions, and specially emphasize mechanistic details on how solid structure may affect the interaction of protein solids with light. Copyright © 2014 Elsevier B.V. All rights reserved.

Understanding Student Learning: The Need for Education Data

ERIC Educational Resources Information Center

Slaven, Chip

2015-01-01

Schools have long collected information about students, from basic emergency contact details to daily attendance statistics. But only recently have schools used education technology to collect solid, reliable information (or data) about how students learn--as well as details about their strengths, challenges, and individual traits that impact…

5. DETAIL VIEW OF SOUTH SIDE WITH DAMAGE TO METAL ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

5. DETAIL VIEW OF SOUTH SIDE WITH DAMAGE TO METAL DOORS WHEN INCENDIARY CHUNKS OF SOLID FUEL CRASHED THROUGH AWNING AND BURNED MELTING PORTIONS OF THE BUILDING; VIEW TO NORTHWEST. - Cape Canaveral Air Station, Launch Complex 17, Facility 36009, East end of Lighthouse Road, Cape Canaveral, Brevard County, FL

An investigation of the sites occupied by atomic barium in solid xenon—A 2D-EE luminescence spectroscopy and molecular dynamics study

NASA Astrophysics Data System (ADS)

Davis, Barry M.; Gervais, Benoit; McCaffrey, John G.

2018-03-01

A detailed characterisation of the luminescence recorded for the 6p 1P1-6s 1S0 transition of atomic barium isolated in annealed solid xenon has been undertaken using two-dimensional excitation-emission (2D-EE) spectroscopy. In the excitation spectra extracted from the 2D-EE scans, two dominant thermally stable sites were identified, consisting of a classic, three-fold split Jahn-Teller band, labeled the blue site, and an unusual asymmetric 2 + 1 split band, the violet site. A much weaker band has also been identified, whose emission is strongly overlapped by the violet site. The temperature dependence of the luminescence for these sites was monitored revealing that the blue site has a non-radiative channel competing effectively with the fluorescence even at 9.8 K. By contrast, the fluorescence decay time of the violet site was recorded to be 4.3 ns and independent of temperature up to 24 K. The nature of the dominant thermally stable trapping sites was investigated theoretically with Diatomics-in-Molecule (DIM) molecular dynamics simulations. The DIM model was parameterized with ab initio multi-reference configuration interaction calculations for the lowest energy excited states of the BaṡXe pair. The simulated absorption spectra are compared with the experimental results obtained from site-resolved excitation spectroscopy. The simulations allow us to assign the experimental blue feature spectrum to a tetra-vacancy trapping site in the bulk xenon fcc crystal—a site often observed when trapping other metal atoms in rare gas matrices. By contrast, the violet site is assigned to a specific 5-atom vacancy trapping site located at a grain boundary.

High Strain Rate and Shock-Induced Deformation in Metals

NASA Astrophysics Data System (ADS)

Ravelo, Ramon

2012-02-01

Large-scale non-equilibrium molecular Dynamics (MD) simulations are now commonly used to study material deformation at high strain rates (10^9-10^12 s-1). They can provide detailed information-- such as defect morphology, dislocation densities, and temperature and stress profiles, unavailable or hard to measure experimentally. Computational studies of shock-induced plasticity and melting in fcc and bcc single, mono-crystal metals, exhibit generic characteristics: high elastic limits, large directional anisotropies in the yield stress and pre-melting much below the equilibrium melt temperature for shock wave propagation along specific crystallographic directions. These generic features in the response of single crystals subjected to high strain rates of deformation can be explained from the changes in the energy landscape of the uniaxially compressed crystal lattice. For time scales relevant to dynamic shock loading, the directional-dependence of the yield strength in single crystals is shown to be due to the onset of instabilities in elastic-wave propagation velocities. The elastic-plastic transition threshold can accurately be predicted by a wave-propagation stability analysis. These strain-induced instabilities create incipient defect structures, which can be quite different from the ones, which characterize the long-time, asymptotic state of the compressed solid. With increase compression and strain rate, plastic deformation via extended defects gives way to amorphization associated with the loss in shear rigidity along specific deformation paths. The hot amorphous or (super-cooled liquid) metal re-crystallizes at rates, which depend on the temperature difference between the amorphous solid and the equilibrium melt line. This plastic-amorphous transition threshold can be computed from shear-waves stability analyses. Examples from selected fcc and bcc metals will be presented employing semi-empirical potentials of the embedded atom method (EAM) type as well as results from density functional theory calculations.

Advanced functional materials in solid phase extraction for ICP-MS determination of trace elements and their species - A review.

PubMed

He, Man; Huang, Lijin; Zhao, Bingshan; Chen, Beibei; Hu, Bin

2017-06-22

For the determination of trace elements and their species in various real samples by inductively coupled plasma mass spectrometry (ICP-MS), solid phase extraction (SPE) is a commonly used sample pretreatment technique to remove complex matrix, pre-concentrate target analytes and make the samples suitable for subsequent sample introduction and measurements. The sensitivity, selectivity/anti-interference ability, sample throughput and application potential of the methodology of SPE-ICP-MS are greatly dependent on SPE adsorbents. This article presents a general overview of the use of advanced functional materials (AFMs) in SPE for ICP-MS determination of trace elements and their species in the past decade. Herein the AFMs refer to the materials featuring with high adsorption capacity, good selectivity, fast adsorption/desorption dynamics and satisfying special requirements in real sample analysis, including nanometer-sized materials, porous materials, ion imprinting polymers, restricted access materials and magnetic materials. Carbon/silica/metal/metal oxide nanometer-sized adsorbents with high surface area and plenty of adsorption sites exhibit high adsorption capacity, and porous adsorbents would provide more adsorption sites and faster adsorption dynamics. The selectivity of the materials for target elements/species can be improved by using physical/chemical modification, ion imprinting and restricted accessed technique. Magnetic adsorbents in conventional batch operation offer unique magnetic response and high surface area-volume ratio which provide a very easy phase separation, greater extraction capacity and efficiency over conventional adsorbents, and chip-based magnetic SPE provides a versatile platform for special requirement (e.g. cell analysis). The performance of these adsorbents for the determination of trace elements and their species in different matrices by ICP-MS is discussed in detail, along with perspectives and possible challenges in the future development. Copyright © 2017 Elsevier B.V. All rights reserved.

Self-spreading of the wetting ridge during stick-slip on a viscoelastic surface

DOE PAGES

Park, S. J.; Bostwick, J. B.; De Andrade, V.; ...

2017-10-23

Dynamic wetting behaviors on soft solids are important to interpret complex biological processes from cell–substrate interactions. Despite intensive research studies over the past half-century, the underlying mechanisms of spreading behaviors are not clearly understood. The most interesting feature of wetting on soft matter is the formation of a “wetting ridge”, a surface deformation by a competition between elasticity and capillarity. Dynamics of the wetting ridge formed at the three-phase contact line underlies the dynamic wetting behaviors, but remains largely unexplored mostly due to limitations in indirect observation. Here, we directly visualize wetting ridge dynamics during continuous- and stick-slip motions onmore » a viscoelastic surface using X-ray microscopy. Strikingly, we discover that the ridge spreads spontaneously during stick and triggers contact line depinning (stick-to-slip transition) by changing the ridge geometry which weakens the contact line pinning. Finally, we clarify ‘viscoelastic-braking’, ‘stick-slipping’, and ‘stick-breaking’ spreading behaviors through the ridge dynamics. In stick-breaking, no ridge-spreading occurs and contact line pinning (hysteresis) is enhanced by cusp-bending while preserving a microscopic equilibrium at the ridge tip. We have furthered the understanding of spreading behaviors on soft solids and demonstrated the value of X-ray microscopy in elucidating various dynamic wetting behaviors on soft solids as well as puzzling biological issues.« less

Environmental effects of dredging. Documentation of the settle module for ADDAMS: Design of confined disposal facilities for solids retention and initial storage. Technical notes

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

Hayes, D.F.; Schroeder, P.R.

This technical note documents the SETTLE computer program which facilitates the design of a confined disposal facility (CDF) to retain solids, provide initial storage, and meet effluent discharge limitations for suspended solids during a dredged matenal disposal operation. Detailed information can be found in Engineer Manual 1110-2-5027, Confined Dredged Material Disposal. SETTLE is a part of the Automated Dredging and Disposal Alternatives Management System (ADDAMS).

Development of Flow and Heat Transfer Models for the Carbon Fiber Rope in Nozzle Joints of the Space Shuttle Reusable Solid Rocket Motor

NASA Technical Reports Server (NTRS)

Wang, Q.; Ewing, M. E.; Mathias, E. C.; Heman, J.; Smith, C.; McCool, Alex (Technical Monitor)

2001-01-01

Methodologies have been developed for modeling both gas dynamics and heat transfer inside the carbon fiber rope (CFR) for applications in the space shuttle reusable solid rocket motor joints. Specifically, the CFR is modeled using an equivalent rectangular duct with a cross-section area, friction factor and heat transfer coefficient such that this duct has the same amount of mass flow rate, pressure drop, and heat transfer rate as the CFR. An equation for the friction factor is derived based on the Darcy-Forschheimer law and the heat transfer coefficient is obtained from pipe flow correlations. The pressure, temperature and velocity of the gas inside the CFR are calculated using the one-dimensional Navier-Stokes equations. Various subscale tests, both cold flow and hot flow, have been carried out to validate and refine this CFR model. In particular, the following three types of testing were used: (1) cold flow in a RSRM nozzle-to-case joint geometry, (2) cold flow in a RSRM nozzle joint No. 2 geometry, and (3) hot flow in a RSRM nozzle joint environment simulator. The predicted pressure and temperature history are compared with experimental measurements. The effects of various input parameters for the model are discussed in detail.

Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water

DOE PAGES

Pham, Tuan Anh; Lee, Donghwa; Schwegler, Eric; ...

2014-11-17

By combining ab initio molecular dynamics simulations and many-body perturbation theory calculations of electronic energy levels, we determined the band edge positions of functionalized Si(111) surfaces in the presence of liquid water, with respect to vacuum and to water redox potentials. We considered surface terminations commonly used for Si photoelectrodes in water splitting experiments. We found that, when exposed to water, the semiconductor band edges were shifted by approximately 0.5 eV in the case of hydrophobic surfaces, irrespective of the termination. The effect of the liquid on band edge positions of hydrophilic surfaces was much more significant and determined bymore » a complex combination of structural and electronic effects. These include structural rearrangements of the semiconductor surfaces in the presence of water, changes in the orientation of interfacial water molecules with respect to the bulk liquid, and charge transfer at the interfaces, between the solid and the liquid. Our results showed that the use of many-body perturbation theory is key to obtain results in agreement with experiments; they also showed that the use of simple computational schemes that neglect the detailed microscopic structure of the solid–liquid interface may lead to substantial errors in predicting the alignment between the solid band edges and water redox potentials.« less

Two-dimensional nuclear magnetic resonance of quadrupolar systems

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

Wang, Shuanhu

1997-09-01

This dissertation describes two-dimensional nuclear magnetic resonance theory and experiments which have been developed to study quadruples in the solid state. The technique of multiple-quantum magic-angle spinning (MQMAS) is extensively reviewed and expanded upon in this thesis. Specifically, MQMAS is first compared with another technique, dynamic-angle spinning (DAS). The similarity between the two techniques allows us to extend much of the DAS work to the MQMAS case. Application of MQMAS to a series of aluminum containing materials is then presented. The superior resolution enhancement through MQMAS is exploited to detect the five- and six-coordinated aluminum in many aluminosilicate glasses. Combiningmore » the MQMAS method with other experiments, such as HETCOR, greatly expands the possibility of the use of MQMAS to study a large range of problems and is demonstrated in Chapter 5. Finally, the technique switching-angle spinning (SAS) is applied to quadrupolar nuclei to fully characterize a quadrupolar spin system in which all of the 8 NMR parameters are accurately determined. This dissertation is meant to demonstrate that with the combination of two-dimensional NMR concepts and new advanced spinning technologies, a series of multiple-dimensional NMR techniques can be designed to allow a detailed study of quadrupolar nuclei in the solid state.« less

Natural abundance 17O DNP two-dimensional and surface-enhanced NMR spectroscopy

DOE PAGES

Perras, Frédéric A.; Kobayashi, Takeshi; Pruski, Marek

2015-06-22

Due to its extremely low natural abundance and quadrupolar nature, the 17O nuclide is very rarely used for spectroscopic investigation of solids by NMR without isotope enrichment. Additionally, the applicability of dynamic nuclear polarization (DNP), which leads to sensitivity enhancements of 2 orders of magnitude, to 17O is wrought with challenges due to the lack of spin diffusion and low polarization transfer efficiency from 1H. Here, we demonstrate new DNP-based measurements that extend 17O solid-state NMR beyond its current capabilities. The use of the PRESTO technique instead of conventional 1H– 17O cross-polarization greatly improves the sensitivity and enables the facilemore » measurement of undistorted line shapes and two-dimensional 1H– 17O HETCOR NMR spectra as well as accurate internuclear distance measurements at natural abundance. This was applied for distinguishing hydrogen-bonded and lone 17O sites on the surface of silica gel; the one-dimensional spectrum of which could not be used to extract such detail. As a result, this greatly enhanced sensitivity has enabled, for the first time, the detection of surface hydroxyl sites on mesoporous silica at natural abundance, thereby extending the concept of DNP surface-enhanced NMR spectroscopy to the 17O nuclide.« less

Dynamics of premelted liquid films

NASA Astrophysics Data System (ADS)

Worster, Grae

2005-11-01

On small scales, surface tension forces are enormously powerful. When such forces act on every grain of a fine soil, they can move mountains, quite literally, in a process called frost heave. In fact, it is not surface tension per se but the intermolecular forces that underlie surface tension that also cause frost heave in partially solidified soils. In detail, these forces cause the premelting of solids. For example, at temperatures below 0^oC, water is solid (ice) in bulk but remains liquid in thin films adjacent to surfaces in contact with many other materials, such as silica. The intermolecular forces, such as the van der Waals force, acting between the materials on either side of an interface can cause interfacial premelting and simultaneously produce a strong normal stress across the premelted film. Whether these stresses cause large-scale motions relies significantly on the fluid mechanics of the microscopic films. I shall introduce the fundamental thermodynamic principles of premelting and illustrate its fluid mechanical consequences with simple theoretical models and experimental results. Applications of these ideas include the rejection of particulate matter during solidification, with consequences for the fabrication of composite materials, the freezing of colloidal suspensions, with consequences for the cryopreservation of biological systems, and the evolution of grain boundaries, with consequences for the redistribution of climate proxies sequestered in the Earth's ice sheets.

The influence of gravity on the distribution of the deposit formed onto a substrate by sessile, hanging, and sandwiched hanging drop evaporation.

PubMed

Sandu, Ion; Fleaca, Claudiu Teodor

2011-06-15

The focus of the present article is the study of the influence of gravity on the particle deposition profiles on a solid substrate during the evaporation of sessile, hanging and sandwiched hanging drops of colloidal particle suspensions. For concentrations of nanoparticles in the colloidal solutions in the range 0.0001-1 wt.%, highly diluted suspensions will preferentially form rings while concentrated suspensions will preferentially form spots in both sessile and hanging drop evaporation. For intermediary concentrations, the particle deposition profiles will depend on the nanoparticle aggregation dynamics in the suspension during the evaporation process, gravity and on the detailed evaporation geometry. The evaporation of a drop of toluene/carbon nanoparticle suspension hanging from a pendant water drop will leave on the substrate a circular spot with no visible external ring. By contrast, a clear external ring is formed on the substrate by the sessile evaporation of a similar drop of suspension sandwiched between a water drop and the substrate. From the application viewpoint, these processes can be used to create preferential electrical conductive carbon networks and contacts for arrays of self-assembled nanostructures fabricated on solid substrates as well as on flexible polymeric substrates. Copyright © 2011 Elsevier Inc. All rights reserved.

Solid-state NMR investigations of cellulose structure and interactions with matrix polysaccharides in plant primary cell walls.

PubMed

Wang, Tuo; Hong, Mei

2016-01-01

Until recently, the 3D architecture of plant cell walls was poorly understood due to the lack of high-resolution techniques for characterizing the molecular structure, dynamics, and intermolecular interactions of the wall polysaccharides in these insoluble biomolecular mixtures. We introduced multidimensional solid-state NMR (SSNMR) spectroscopy, coupled with (13)C labelling of whole plants, to determine the spatial arrangements of macromolecules in near-native plant cell walls. Here we review key evidence from 2D and 3D correlation NMR spectra that show relatively few cellulose-hemicellulose cross peaks but many cellulose-pectin cross peaks, indicating that cellulose microfibrils are not extensively coated by hemicellulose and all three major polysaccharides exist in a single network rather than two separate networks as previously proposed. The number of glucan chains in the primary-wall cellulose microfibrils has been under active debate recently. We show detailed analysis of quantitative (13)C SSNMR spectra of cellulose in various wild-type (WT) and mutant Arabidopsis and Brachypodium primary cell walls, which consistently indicate that primary-wall cellulose microfibrils contain at least 24 glucan chains. © The Author 2015. Published by Oxford University Press on behalf of the Society for Experimental Biology. All rights reserved. For permissions, please email: journals.permissions@oup.com.

High-Precision In Situ 87Sr/86Sr Analyses through Microsampling on Solid Samples: Applications to Earth and Life Sciences

PubMed Central

Di Salvo, Sara; Casalini, Martina; Marchionni, Sara; Adani, Teresa; Ulivi, Maurizio; Tommasini, Simone; Avanzinelli, Riccardo; Mazza, Paul P. A.; Francalanci, Lorella

2018-01-01

An analytical protocol for high-precision, in situ microscale isotopic investigations is presented here, which combines the use of a high-performing mechanical microsampling device and high-precision TIMS measurements on micro-Sr samples, allowing for excellent results both in accuracy and precision. The present paper is a detailed methodological description of the whole analytical procedure from sampling to elemental purification and Sr-isotope measurements. The method offers the potential to attain isotope data at the microscale on a wide range of solid materials with the use of minimally invasive sampling. In addition, we present three significant case studies for geological and life sciences, as examples of the various applications of microscale 87Sr/86Sr isotope ratios, concerning (i) the pre-eruptive mechanisms triggering recent eruptions at Nisyros volcano (Greece), (ii) the dynamics involved with the initial magma ascent during Eyjafjallajökull volcano's (Iceland) 2010 eruption, which are usually related to the precursory signals of the eruption, and (iii) the environmental context of a MIS 3 cave bear, Ursus spelaeus. The studied cases show the robustness of the methods, which can be also be applied in other areas, such as cultural heritage, archaeology, petrology, and forensic sciences. PMID:29850369

Inviscid and Viscous CFD Analysis of Booster Separation for the Space Launch System Vehicle

NASA Technical Reports Server (NTRS)

Dalle, Derek J.; Rogers, Stuart E.; Chan, William M.; Lee, Henry C.

2016-01-01

This paper presents details of Computational Fluid Dynamic (CFD) simulations of the Space Launch System during solid-rocket booster separation using the Cart3D inviscid and Overflow viscous CFD codes. The discussion addresses the use of multiple data sources of computational aerodynamics, experimental aerodynamics, and trajectory simulations for this critical phase of flight. Comparisons are shown between Cart3D simulations and a wind tunnel test performed at NASA Langley Research Center's Unitary Plan Wind Tunnel, and further comparisons are shown between Cart3D and viscous Overflow solutions for the flight vehicle. The Space Launch System (SLS) is a new exploration-class launch vehicle currently in development that includes two Solid Rocket Boosters (SRBs) modified from Space Shuttle hardware. These SRBs must separate from the SLS core during a phase of flight where aerodynamic loads are nontrivial. The main challenges for creating a separation aerodynamic database are the large number of independent variables (including orientation of the core, relative position and orientation of the boosters, and rocket thrust levels) and the complex flow caused by exhaust plumes of the booster separation motors (BSMs), which are small rockets designed to push the boosters away from the core by firing partially in the direction opposite to the motion of the vehicle.

Crustacean communities in coastal ephemeral pools in the Araucanía region (38° S, Chile).

PubMed

De Los Ríos-Escalante, P; Acevedo, P

2016-01-01

The fauna communities of ephemeral pools in southern Chile are characterized by heterogeneity of crustacean taxa; nevertheless, no detailed studies exist of their community structure. The aim of the present study was to analyze the crustacean community structure in two groups of ephemeral pools (Puaucho and Nigue pools) in the coastal zone of the Araucanía region. A correlation matrix was made by species abundance against temperature, conductivity, pH and total dissolved solids. In a second step, a null model for species co-occurrence was applied to the total data and to each group. The results for total data revealed a significant direct relation between the abundance of H. costera, C. dubia and Mesocyclops. For the Puaucho pools, the same results were found together with direct associations with total dissolved solids, conductivity and pH. Finally, different results were found for the Nigue pools, with no clear significant associations, either direct or indirect, between the abundance of different crustacean taxa and abiotic parameters. These results were supported by the co-occurrence null model analysis, which revealed the presence of regulator factors for the total data, and for each of the two groups. Ecological topics are discussed with emphasis on meta-community dynamics.

Vibration characteristics of 1/8-scale dynamic models of the space-shuttle solid-rocket boosters

NASA Technical Reports Server (NTRS)

Leadbetter, S. A.; Stephens, W.; Sewall, J. L.; Majka, J. W.; Barret, J. R.

1976-01-01

Vibration tests and analyses of six 1/8 scale models of the space shuttle solid rocket boosters are reported. Natural vibration frequencies and mode shapes were obtained for these aluminum shell models having internal solid fuel configurations corresponding to launch, midburn (maximum dynamic pressure), and near endburn (burnout) flight conditions. Test results for longitudinal, torsional, bending, and shell vibration frequencies are compared with analytical predictions derived from thin shell theory and from finite element plate and beam theory. The lowest analytical longitudinal, torsional, bending, and shell vibration frequencies were within + or - 10 percent of experimental values. The effects of damping and asymmetric end skirts on natural vibration frequency were also considered. The analytical frequencies of an idealized full scale space shuttle solid rocket boosted structure are computed with and without internal pressure and are compared with the 1/8 scale model results.

Lattice Boltzmann simulations for wall-flow dynamics in porous ceramic diesel particulate filters

NASA Astrophysics Data System (ADS)

Lee, Da Young; Lee, Gi Wook; Yoon, Kyu; Chun, Byoungjin; Jung, Hyun Wook

2018-01-01

Flows through porous filter walls of wall-flow diesel particulate filter are investigated using the lattice Boltzmann method (LBM). The microscopic model of the realistic filter wall is represented by randomly overlapped arrays of solid spheres. The LB simulation results are first validated by comparison to those from previous hydrodynamic theories and constitutive models for flows in porous media with simple regular and random solid-wall configurations. We demonstrate that the newly designed randomly overlapped array structures of porous walls allow reliable and accurate simulations for the porous wall-flow dynamics in a wide range of solid volume fractions from 0.01 to about 0.8, which is beyond the maximum random packing limit of 0.625. The permeable performance of porous media is scrutinized by changing the solid volume fraction and particle Reynolds number using Darcy's law and Forchheimer's extension in the laminar flow region.

Dynamic nuclear polarization in solid samples by electrical-discharge-induced radicals

NASA Astrophysics Data System (ADS)

Katz, Itai; Blank, Aharon

2015-12-01

Dynamic nuclear polarization (DNP) is a method for enhancing nuclear magnetic resonance (NMR) signals that has many potential applications in chemistry and medicine. Traditionally, DNP signal enhancement is achieved through the use of exogenous radicals mixed in a solution with the molecules of interest. Here we show that proton DNP signal enhancements can be obtained for solid samples without the use of solvent and exogenous radicals. Radicals are generated primarily on the surface of a solid sample using electrical discharges. These radicals are found suitable for DNP. They are stable under moderate vacuum conditions, yet readily annihilate upon compound dissolution or air exposure. This feature makes them attractive for use in medical applications, where the current variety of radicals used for DNP faces regulatory problems. In addition, this solvent-free method may be found useful for analytical NMR of solid samples which cannot tolerate solvents, such as certain pharmaceutical products.

Electronic differential for tramcar bogies: system development and performance evaluation by means of numerical simulation

NASA Astrophysics Data System (ADS)

Barbera, Andrea N.; Bucca, Giuseppe; Corradi, Roberto; Facchinetti, Alan; Mapelli, Ferdinando

2014-05-01

The dynamic behaviour of railway vehicles depends on the wheelset configuration, i.e. solid axle wheelset or independently rotating wheels (IRWs). The self-centring behaviour, peculiar of the solid axle wheelset, makes this kind of wheelset very suitable for tangent track running at low speed: the absence of the self-centring mechanism in the IRWs may lead to anomalous wheel/rail wear, reduced vehicle safety and passengers' discomfort. On the contrary, during negotiation of the sharp curves typical of urban tramways, solid axle wheelsets produce lateral contact forces higher than those of IRWs. This paper illustrates an electronic differential system to be applied to tramcar bogies equipped with wheel-hub motors which allows switching from solid axle in tangent track to IRWs in sharp curve (and vice versa). An electro-mechanical vehicle model is adopted for the design of the control system and for the evaluation of the vehicle dynamic performances.

Atomic scale dynamics of a solid state chemical reaction directly determined by annular dark-field electron microscopy.

PubMed

Pennycook, Timothy J; Jones, Lewys; Pettersson, Henrik; Coelho, João; Canavan, Megan; Mendoza-Sanchez, Beatriz; Nicolosi, Valeria; Nellist, Peter D

2014-12-22

Dynamic processes, such as solid-state chemical reactions and phase changes, are ubiquitous in materials science, and developing a capability to observe the mechanisms of such processes on the atomic scale can offer new insights across a wide range of materials systems. Aberration correction in scanning transmission electron microscopy (STEM) has enabled atomic resolution imaging at significantly reduced beam energies and electron doses. It has also made possible the quantitative determination of the composition and occupancy of atomic columns using the atomic number (Z)-contrast annular dark-field (ADF) imaging available in STEM. Here we combine these benefits to record the motions and quantitative changes in the occupancy of individual atomic columns during a solid-state chemical reaction in manganese oxides. These oxides are of great interest for energy-storage applications such as for electrode materials in pseudocapacitors. We employ rapid scanning in STEM to both drive and directly observe the atomic scale dynamics behind the transformation of Mn3O4 into MnO. The results demonstrate we now have the experimental capability to understand the complex atomic mechanisms involved in phase changes and solid state chemical reactions.

Robophysical study of jumping dynamics on granular media

NASA Astrophysics Data System (ADS)

Aguilar, Jeffrey; Goldman, Daniel I.

2016-03-01

Characterizing forces on deformable objects intruding into sand and soil requires understanding the solid- and fluid-like responses of such substrates and their effect on the state of the object. The most detailed studies of intrusion in dry granular media have revealed that interactions of fixed-shape objects during free impact (for example, cannonballs) and forced slow penetration can be described by hydrostatic- and hydrodynamic-like forces. Here we investigate a new class of granular interactions: rapid intrusions by objects that change shape (self-deform) through passive and active means. Systematic studies of a simple spring-mass robot jumping on dry granular media reveal that jumping performance is explained by an interplay of nonlinear frictional and hydrodynamic drag as well as induced added mass (unaccounted by traditional intrusion models) characterized by a rapidly solidified region of grains accelerated by the foot. A model incorporating these dynamics reveals that added mass degrades the performance of certain self-deformations owing to a shift in optimal timing during push-off. Our systematic robophysical experiment reveals both new soft-matter physics and principles for robotic self-deformation and control, which together provide principles of movement in deformable terrestrial environments.

Finite Element Model Development and Validation for Aircraft Fuselage Structures

NASA Technical Reports Server (NTRS)

Buehrle, Ralph D.; Fleming, Gary A.; Pappa, Richard S.; Grosveld, Ferdinand W.

2000-01-01

The ability to extend the valid frequency range for finite element based structural dynamic predictions using detailed models of the structural components and attachment interfaces is examined for several stiffened aircraft fuselage structures. This extended dynamic prediction capability is needed for the integration of mid-frequency noise control technology. Beam, plate and solid element models of the stiffener components are evaluated. Attachment models between the stiffener and panel skin range from a line along the rivets of the physical structure to a constraint over the entire contact surface. The finite element models are validated using experimental modal analysis results. The increased frequency range results in a corresponding increase in the number of modes, modal density and spatial resolution requirements. In this study, conventional modal tests using accelerometers are complemented with Scanning Laser Doppler Velocimetry and Electro-Optic Holography measurements to further resolve the spatial response characteristics. Whenever possible, component and subassembly modal tests are used to validate the finite element models at lower levels of assembly. Normal mode predictions for different finite element representations of components and assemblies are compared with experimental results to assess the most accurate techniques for modeling aircraft fuselage type structures.

A sharp interface model for void growth in irradiated materials

NASA Astrophysics Data System (ADS)

Hochrainer, Thomas; El-Azab, Anter

2015-03-01

A thermodynamic formalism for the interaction of point defects with free surfaces in single-component solids has been developed and applied to the problem of void growth by absorption of point defects in irradiated metals. This formalism consists of two parts, a detailed description of the dynamics of defects within the non-equilibrium thermodynamic frame, and the application of the second law of thermodynamics to provide closure relations for all kinetic equations. Enforcing the principle of non-negative entropy production showed that the description of the problem of void evolution under irradiation must include a relationship between the normal fluxes of defects into the void surface and the driving thermodynamic forces for the void surface motion; these thermodynamic forces are identified for both vacancies and interstitials and the relationships between these forces and the normal point defect fluxes are established using the concepts of transition state theory. The latter theory implies that the defect accommodation into the surface is a thermally activated process. Numerical examples are given to illustrate void growth dynamics in this new formalism and to investigate the effect of the surface energy barriers on void growth. Consequences for phase field models of void growth are discussed.

Identification of Historical Veziragasi Aqueduct Using the Operational Modal Analysis

PubMed Central

Ercan, E.; Nuhoglu, A.

2014-01-01

This paper describes the results of a model updating study conducted on a historical aqueduct, called Veziragasi, in Turkey. The output-only modal identification results obtained from ambient vibration measurements of the structure were used to update a finite element model of the structure. For the purposes of developing a solid model of the structure, the dimensions of the structure, defects, and material degradations in the structure were determined in detail by making a measurement survey. For evaluation of the material properties of the structure, nondestructive and destructive testing methods were applied. The modal analysis of the structure was calculated by FEM. Then, a nondestructive dynamic test as well as operational modal analysis was carried out and dynamic properties were extracted. The natural frequencies and corresponding mode shapes were determined from both theoretical and experimental modal analyses and compared with each other. A good harmony was attained between mode shapes, but there were some differences between natural frequencies. The sources of the differences were introduced and the FEM model was updated by changing material parameters and boundary conditions. Finally, the real analytical model of the aqueduct was put forward and the results were discussed. PMID:24511287

Ab Initio Study of Electronic Excitation Effects on SrTiO 3

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

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

Ab Initio Study of Electronic Excitation Effects on SrTiO 3

DOE PAGES

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

2017-11-14

Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

Low-temperature dynamic nuclear polarization with helium-cooled samples and nitrogen-driven magic-angle spinning.

PubMed

Thurber, Kent; Tycko, Robert

2016-03-01

We describe novel instrumentation for low-temperature solid state nuclear magnetic resonance (NMR) with dynamic nuclear polarization (DNP) and magic-angle spinning (MAS), focusing on aspects of this instrumentation that have not been described in detail in previous publications. We characterize the performance of an extended interaction oscillator (EIO) microwave source, operating near 264 GHz with 1.5 W output power, which we use in conjunction with a quasi-optical microwave polarizing system and a MAS NMR probe that employs liquid helium for sample cooling and nitrogen gas for sample spinning. Enhancement factors for cross-polarized (13)C NMR signals in the 100-200 range are demonstrated with DNP at 25K. The dependences of signal amplitudes on sample temperature, as well as microwave power, polarization, and frequency, are presented. We show that sample temperatures below 30K can be achieved with helium consumption rates below 1.3 l/h. To illustrate potential applications of this instrumentation in structural studies of biochemical systems, we compare results from low-temperature DNP experiments on a calmodulin-binding peptide in its free and bound states. Published by Elsevier Inc.

A significant reduction of ice adhesion on nanostructured surfaces that consist of an array of single-walled carbon nanotubes: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Bao, Luyao; Huang, Zhaoyuan; Priezjev, Nikolai V.; Chen, Shaoqiang; Luo, Kai; Hu, Haibao

2018-04-01

It is well recognized that excessive ice accumulation at low-temperature conditions can cause significant damage to civil infrastructure. The passive anti-icing surfaces provide a promising solution to suppress ice nucleation and enhance ice removal. However, despite extensive efforts, it remains a challenge to design anti-icing surfaces with low ice adhesion. Using all-atom molecular dynamics (MD) simulations, we show that surfaces with single-walled carbon nanotube array (CNTA) significantly reduce ice adhesion due to the extremely low solid areal fraction. It was found that the CNTA surface exhibits up to a 45% decrease in the ice adhesion strength in comparison with the atomically smooth graphene surface. The details of the ice detachment from the CNTA surface were examined for different water-carbon interaction energies and temperatures of the ice cube. Remarkably, the results of MD simulations demonstrate that the ice detaching strength depends linearly on the ratio of the ice-surface interaction energy and the ice temperature. These results open the possibility for designing novel robust surfaces with low ice adhesion for passive anti-icing applications.

Nonlinear shear wave interaction at a frictional interface: energy dissipation and generation of harmonics.

PubMed

Meziane, A; Norris, A N; Shuvalov, A L

2011-10-01

Analytical and numerical modeling of the nonlinear interaction of shear wave with a frictional interface is presented. The system studied is composed of two homogeneous and isotropic elastic solids, brought into frictional contact by remote normal compression. A shear wave, either time harmonic or a narrow band pulse, is incident normal to the interface and propagates through the contact. Two friction laws are considered and the influence on interface behavior is investigated: Coulomb's law with a constant friction coefficient and a slip-weakening friction law which involves static and dynamic friction coefficients. The relationship between the nonlinear harmonics and the dissipated energy, and the dependence on the contact dynamics (friction law, sliding, and tangential stress) and on the normal contact stress are examined in detail. The analytical and numerical results indicate universal type laws for the amplitude of the higher harmonics and for the dissipated energy, properly non-dimensionalized in terms of the pre-stress, the friction coefficient and the incident amplitude. The results suggest that measurements of higher harmonics can be used to quantify friction and dissipation effects of a sliding interface. © 2011 Acoustical Society of America

Dislocation nucleation facilitated by atomic segregation

DOE PAGES

Zou, Lianfeng; Yang, Chaoming; Lei, Yinkai; ...

2017-11-27

Surface segregation—the enrichment of one element at the surface, relative to the bulk—is ubiquitous to multi-component materials. Using the example of a Cu–Au solid solution, we demonstrate that compositional variations induced by surface segregation are accompanied by misfit strain and the formation of dislocations in the subsurface region via a surface di˙usion and trapping process. The resulting chemically ordered surface regions acts as an e˙ective barrier that inhibits subsequent dislocation annihilation at free surfaces. Using dynamic, atomic-scale resolution electron microscopy observations and theory modelling, we show that the dislocations are highly active, and we delineate the specific atomic-scale mechanisms associatedmore » with their nucleation, glide, climb, and annihilation at elevated temperatures. As a result, these observations provide mechanistic detail of how dislocations nucleate and migrate at heterointerfaces in dissimilar-material systems.« less

STARS: An integrated general-purpose finite element structural, aeroelastic, and aeroservoelastic analysis computer program

NASA Technical Reports Server (NTRS)

Gupta, Kajal K.

1991-01-01

The details of an integrated general-purpose finite element structural analysis computer program which is also capable of solving complex multidisciplinary problems is presented. Thus, the SOLIDS module of the program possesses an extensive finite element library suitable for modeling most practical problems and is capable of solving statics, vibration, buckling, and dynamic response problems of complex structures, including spinning ones. The aerodynamic module, AERO, enables computation of unsteady aerodynamic forces for both subsonic and supersonic flow for subsequent flutter and divergence analysis of the structure. The associated aeroservoelastic analysis module, ASE, effects aero-structural-control stability analysis yielding frequency responses as well as damping characteristics of the structure. The program is written in standard FORTRAN to run on a wide variety of computers. Extensive graphics, preprocessing, and postprocessing routines are also available pertaining to a number of terminals.

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

Lu, Chenyang; Niu, Liangliang; Chen, Nanjun

A grand challenge in material science is to understand the correlation between intrinsic properties and defect dynamics. Radiation tolerant materials are in great demand for safe operation and advancement of nuclear and aerospace systems. Unlike traditional approaches that rely on microstructural and nanoscale features to mitigate radiation damage, this study demonstrates enhancement of radiation tolerance with the suppression of void formation by two orders magnitude at elevated temperatures in equiatomic single-phase concentrated solid solution alloys, and more importantly, reveals its controlling mechanism through a detailed analysis of the depth distribution of defect clusters and an atomistic computer simulation. The enhancedmore » swelling resistance is attributed to the tailored interstitial defect cluster motion in the alloys from a long-range one-dimensional mode to a short-range three-dimensional mode, which leads to enhanced point defect recombination. Finally, the results suggest design criteria for next generation radiation tolerant structural alloys.« less

Towards shot-noise limited diffraction experiments with table-top femtosecond hard x-ray sources.

PubMed

Holtz, Marcel; Hauf, Christoph; Weisshaupt, Jannick; Salvador, Antonio-Andres Hernandez; Woerner, Michael; Elsaesser, Thomas

2017-09-01

Table-top laser-driven hard x-ray sources with kilohertz repetition rates are an attractive alternative to large-scale accelerator-based systems and have found widespread applications in x-ray studies of ultrafast structural dynamics. Hard x-ray pulses of 100 fs duration have been generated at the Cu K α wavelength with a photon flux of up to 10 9 photons per pulse into the full solid angle, perfectly synchronized to the sub-100-fs optical pulses from the driving laser system. Based on spontaneous x-ray emission, such sources display a particular noise behavior which impacts the sensitivity of x-ray diffraction experiments. We present a detailed analysis of the photon statistics and temporal fluctuations of the x-ray flux, together with experimental strategies to optimize the sensitivity of optical pump/x-ray probe experiments. We demonstrate measurements close to the shot-noise limit of the x-ray source.

Towards shot-noise limited diffraction experiments with table-top femtosecond hard x-ray sources

PubMed Central

Holtz, Marcel; Hauf, Christoph; Weisshaupt, Jannick; Salvador, Antonio-Andres Hernandez; Woerner, Michael; Elsaesser, Thomas

2017-01-01

Table-top laser-driven hard x-ray sources with kilohertz repetition rates are an attractive alternative to large-scale accelerator-based systems and have found widespread applications in x-ray studies of ultrafast structural dynamics. Hard x-ray pulses of 100 fs duration have been generated at the Cu Kα wavelength with a photon flux of up to 109 photons per pulse into the full solid angle, perfectly synchronized to the sub-100-fs optical pulses from the driving laser system. Based on spontaneous x-ray emission, such sources display a particular noise behavior which impacts the sensitivity of x-ray diffraction experiments. We present a detailed analysis of the photon statistics and temporal fluctuations of the x-ray flux, together with experimental strategies to optimize the sensitivity of optical pump/x-ray probe experiments. We demonstrate measurements close to the shot-noise limit of the x-ray source. PMID:28795079

Long chain fatty acids (LCFA) evolution for inhibition forecasting during anaerobic treatment of lipid-rich wastes: Case of milk-fed veal slaughterhouse waste.

PubMed

Rodríguez-Méndez, R; Le Bihan, Y; Béline, F; Lessard, P

2017-09-01

A detailed study of a solid slaughterhouse waste (SHW) anaerobic treatment is presented. The waste used in this study is rich in lipids and proteins residue. Long chain fatty acids (LCFA), coming from the hydrolysis of lipids were inhibitory to anaerobic processes at different degrees. Acetogenesis and methanogenesis processes were mainly affected by inhibition whereas disintegration and hydrolysis processes did not seem to be affected by high LCFA concentrations. Nevertheless, because of the high energy content, this kind of waste is very suitable for anaerobic digestion but strict control of operating conditions is required to prevent inhibition. For that, two inhibition indicators were identified in this study. Those two indicators, LCFA dynamics and LCFA/VS biomass ratio proved to be useful to predict and to estimate the process inhibition degree. Copyright © 2017 Elsevier Ltd. All rights reserved.

Spin-flip transitions and departure from the Rashba model in the Au(111) surface

NASA Astrophysics Data System (ADS)

Ibañez-Azpiroz, Julen; Bergara, Aitor; Sherman, E. Ya.; Eiguren, Asier

2013-09-01

We present a detailed analysis of the spin-flip excitations induced by a periodic time-dependent electric field in the Rashba prototype Au(111) noble metal surface. Our calculations incorporate the full spinor structure of the spin-split surface states and employ a Wannier-based scheme for the spin-flip matrix elements. We find that the spin-flip excitations associated with the surface states exhibit an strong dependence on the electron momentum magnitude, a feature that is absent in the standard Rashba model [E. I. Rashba, Sov. Phys. Solid State 2, 1109 (1960)]. Furthermore, we demonstrate that the maximum of the calculated spin-flip absorption rate is about twice the model prediction. These results show that, although the Rashba model accurately describes the spectrum and spin polarization, it does not fully account for the dynamical properties of the surface states.

Magic-angle spinning NMR of intact bacteriophages: Insights into the capsid, DNA and their interface

NASA Astrophysics Data System (ADS)

Abramov, Gili; Morag, Omry; Goldbourt, Amir

2015-04-01

Bacteriophages are viruses that infect bacteria. They are complex macromolecular assemblies, which are composed of multiple protein subunits that protect genomic material and deliver it to specific hosts. Various biophysical techniques have been used to characterize their structure in order to unravel phage morphogenesis. Yet, most bacteriophages are non-crystalline and have very high molecular weights, in the order of tens of MegaDaltons. Therefore, complete atomic-resolution characterization on such systems that encompass both capsid and DNA is scarce. In this perspective article we demonstrate how magic-angle spinning solid-state NMR has and is used to characterize in detail bacteriophage viruses, including filamentous and icosahedral phage. We discuss the process of sample preparation, spectral assignment of both capsid and DNA and the use of chemical shifts and dipolar couplings to probe the capsid-DNA interface, describe capsid structure and dynamics and extract structural differences between viruses.

Influence of chirality on vibrational and relaxational properties of (S)- and (R,S)-ibuprofen/methyl-β-cyclodextrin inclusion complexes: an INS and QENS study.

PubMed

Crupi, Vincenza; Guella, Graziano; Longeville, Stéphane; Majolino, Domenico; Mancini, Ines; Paciaroni, Alessandro; Rossi, Barbara; Venuti, Valentina

2013-10-03

In this paper, we analyze the internal picosecond dynamics of enantiomeric ((S)-) and racemic ((R,S)-) ibuprofen (IBP), when forming inclusion complexes, in solid state, with methyl-β-cyclodextrin (Me-β-CD), by inelastic and quasi elastic neutron scattering. The study was aimed at understanding, by the analysis of the vibrational and relaxational properties of the inclusion complexes also with respect to the single components, if and how the differences in the structural properties of the hydrogen bond (HB) network of (S)- and (R,S)-IBP can have influence on the complexation process triggered by "host-guest" interactions, whose detailed knowledge is retained as a prerequisite for enantiodiscrimination. From the results, a similar complexation mechanism for (S)- and (R,S)-IBP is argued, with a preferred penetration mode involving the isopropyl group of IBP.

Effect of load transients on SOFC operation—current reversal on loss of load

NASA Astrophysics Data System (ADS)

Gemmen, Randall S.; Johnson, Christopher D.

The dynamics of solid oxide fuel cell (SOFC) operation have been considered previously, but mainly through the use of one-dimensional codes applied to co-flow fuel cell systems. In this paper several geometries are considered, including cross-flow, co-flow, and counter-flow. The details of the model are provided, and the model is compared with some initial experimental data. For parameters typical of SOFC operation, a variety of transient cases are investigated, including representative load increase and decrease and system shutdown. Of particular note for large load decrease conditions (e.g., shutdown) is the occurrence of reverse current over significant portions of the cell, starting from the moment of load loss up to the point where equilibrated conditions again provide positive current. Consideration is given as to when such reverse current conditions might most significantly impact the reliability of the cell.

Long-Range Interaction Forces between Polymer-Supported Lipid Bilayer Membranes

PubMed Central

Seitz, Markus; Park, Chad K.; Wong, Joyce Y.

2009-01-01

Much of the short-range forces and structures of softly supported DMPC bilayers has been described previously. However, one interesting feature of the measured force–distance profile that remained unexplained is the presence of a long-range exponentially decaying repulsive force that is not observed between rigidly supported bilayers on solid mica substrate surfaces. This observation is discussed in detail here based on recent static and dynamic surface force experiments. The repulsive forces in the intermediate distance regime (mica–mica separations from 15 to 40 nm) are shown to be due not to an electrostatic force between the bilayers but to compression (deswelling) of the underlying soft polyelectrolyte layer, which may be thought of as a model cytoskeleton. The experimental data can be fit by simple theoretical models of polymer interactions from which the elastic properties of the polymer layer can be deduced. PMID:21359166

Computational analysis of species transport and electrochemical characteristics of a MOLB-type SOFC

NASA Astrophysics Data System (ADS)

Hwang, J. J.; Chen, C. K.; Lai, D. Y.

A multi-physics model coupling electrochemical kinetics with fluid dynamics has been developed to simulate the transport phenomena in mono-block-layer built (MOLB) solid oxide fuel cells (SOFC). A typical MOLB module is composed of trapezoidal flow channels, corrugated positive electrode-electrolyte-negative electrode (PEN) plates, and planar inter-connecters. The control volume-based finite difference method is employed for calculation, which is based on the conservation of mass, momentum, energy, species, and electric charge. In the porous electrodes, the flow momentum is governed by a Darcy model with constant porosity and permeability. The diffusion of reactants follows the Bruggman model. The chemistry within the plates is described via surface reactions with a fixed surface-to-volume ratio, tortuosity and average pore size. Species transports as well as the local variations of electrochemical characteristics, such as overpotential and current density distributions in the electrodes of an MOLB SOFC, are discussed in detail.

Enhancing radiation tolerance by controlling defect mobility and migration pathways in multicomponent single-phase alloys

NASA Astrophysics Data System (ADS)

Lu, Chenyang; Niu, Liangliang; Chen, Nanjun; Jin, Ke; Yang, Taini; Xiu, Pengyuan; Zhang, Yanwen; Gao, Fei; Bei, Hongbin; Shi, Shi; He, Mo-Rigen; Robertson, Ian M.; Weber, William J.; Wang, Lumin

2016-12-01

A grand challenge in material science is to understand the correlation between intrinsic properties and defect dynamics. Radiation tolerant materials are in great demand for safe operation and advancement of nuclear and aerospace systems. Unlike traditional approaches that rely on microstructural and nanoscale features to mitigate radiation damage, this study demonstrates enhancement of radiation tolerance with the suppression of void formation by two orders magnitude at elevated temperatures in equiatomic single-phase concentrated solid solution alloys, and more importantly, reveals its controlling mechanism through a detailed analysis of the depth distribution of defect clusters and an atomistic computer simulation. The enhanced swelling resistance is attributed to the tailored interstitial defect cluster motion in the alloys from a long-range one-dimensional mode to a short-range three-dimensional mode, which leads to enhanced point defect recombination. The results suggest design criteria for next generation radiation tolerant structural alloys.

Isentropic Compression with a Rectangular Configuration for Tungstene and Tantalum, Computations and Comparison with Experiments

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

Lefrancois, A.; Reisman, D. B.; Bastea, M.

2006-02-13

Isentropic compression experiments and numerical simulations on metals are performed at Z accelerator facility from Sandia National Laboratory and at Lawrence Livermore National Laboratory in order to study the isentrope, associated Hugoniot and phase changes of these metals. 3D configurations have been calculated here to benchmark the new beta version of the electromagnetism package coupled with the dynamics in Ls-Dyna and compared with the ICE Z shots 1511 and 1555. The electromagnetism module is being developed in the general-purpose explicit and implicit finite element program LS-DYNA{reg_sign} in order to perform coupled mechanical/thermal/electromagnetism simulations. The Maxwell equations are solved using amore » Finite Element Method (FEM) for the solid conductors coupled with a Boundary Element Method (BEM) for the surrounding air (or vacuum). More details can be read in the references.« less

Isentropic Compression up to 200 KBars for LX 04, Numerical Simulations and Comparison with Experiments

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

Lefrancois, A.; Hare, D.; L'Eplattenier, P.

2006-02-13

Isentropic compression experiments and numerical simulations on LX-04 (HMX / Viton 85/15) were performed respectively at Z accelerator facility from Sandia National Laboratory and at Lawrence Livermore National Laboratory in order to study the isentrope and associated Hugoniot of this HE. 2D and 3D configurations have been calculated here to test the new beta version of the electromagnetism package coupled with the dynamics in Ls-Dyna and compared with the ICE Z shot 1067 on LX 04. The electromagnetism module is being developed in the general-purpose explicit and implicit finite element program LS-DYNA{reg_sign} in order to perform coupled mechanical/thermal/electromagnetism simulations. Themore » Maxwell equations are solved using a Finite Element Method (FEM) for the solid conductors coupled with a Boundary Element Method (BEM) for the surrounding air (or vacuum). More details can be read in the references.« less

The model of fungal population dynamics affected by nystatin

NASA Astrophysics Data System (ADS)

Voychuk, Sergei I.; Gromozova, Elena N.; Sadovskiy, Mikhail G.

Fungal diseases are acute problems of the up-to-day medicine. Significant increase of resistance of microorganisms to the medically used antibiotics and a lack of new effective drugs follows in a growth of dosage of existing chemicals to solve the problem. Quite often such approach results in side effects on humans. Detailed study of fungi-antibiotic dynamics can identify new mechanisms and bring new ideas to overcome the microbial resistance with a lower dosage of antibiotics. In this study, the dynamics of the microbial population under antibiotic treatment was investigated. The effects of nystatin on the population of Saccharomyces cerevisiae yeasts were used as a model system. Nystatin effects were investigated both in liquid and solid media by viability tests. Dependence of nystatin action on osmotic gradient was evaluated in NaCl solutions. Influences of glucose and yeast extract were additionally analyzed. A "stepwise" pattern of the cell death caused by nystatin was the most intriguing. This pattern manifested in periodical changes of the stages of cell death against stages of resistance to the antibiotic. The mathematical model was proposed to describe cell-antibiotic interactions and nystatin viability effects in the liquid medium. The model implies that antibiotic ability to cause a cells death is significantly affected by the intracellular compounds, which came out of cells after their osmotic barriers were damaged

Unraveling Hydrophobic Interactions at the Molecular Scale Using Force Spectroscopy and Molecular Dynamics Simulations.

PubMed

Stock, Philipp; Monroe, Jacob I; Utzig, Thomas; Smith, David J; Shell, M Scott; Valtiner, Markus

2017-03-28

Interactions between hydrophobic moieties steer ubiquitous processes in aqueous media, including the self-organization of biologic matter. Recent decades have seen tremendous progress in understanding these for macroscopic hydrophobic interfaces. Yet, it is still a challenge to experimentally measure hydrophobic interactions (HIs) at the single-molecule scale and thus to compare with theory. Here, we present a combined experimental-simulation approach to directly measure and quantify the sequence dependence and additivity of HIs in peptide systems at the single-molecule scale. We combine dynamic single-molecule force spectroscopy on model peptides with fully atomistic, both equilibrium and nonequilibrium, molecular dynamics (MD) simulations of the same systems. Specifically, we mutate a flexible (GS) 5 peptide scaffold with increasing numbers of hydrophobic leucine monomers and measure the peptides' desorption from hydrophobic self-assembled monolayer surfaces. Based on the analysis of nonequilibrium work-trajectories, we measure an interaction free energy that scales linearly with 3.0-3.4 k B T per leucine. In good agreement, simulations indicate a similar trend with 2.1 k B T per leucine, while also providing a detailed molecular view into HIs. This approach potentially provides a roadmap for directly extracting qualitative and quantitative single-molecule interactions at solid/liquid interfaces in a wide range of fields, including interactions at biointerfaces and adhesive interactions in industrial applications.

Water Transport in the Micro Porous Layer and Gas Diffusion Layer of a Polymer Electrolyte Fuel Cell

NASA Astrophysics Data System (ADS)

Qin, C.; Hassanizadeh, S. M.

2015-12-01

In this work, a recently developed dynamic pore-network model is presented [1]. The model explicitly solves for both water pressure and capillary pressure. A semi-implicit scheme is used in updating water saturation in each pore body, which considerably increases the numerical stability at low capillary number values. Furthermore, a multiple-time-step algorithm is introduced to reduce the computational effort. A number of case studies of water transport in the micro porous layer (MPL) and gas diffusion layer (GDL) are conducted. We illustrate the role of MPL in reducing water flooding in the GDL. Also, the dynamic water transport through the MPL-GDL interface is explored in detail. This information is essential to the reduced continua model (RCM), which was developed for multiphase flow through thin porous layers [2, 3]. C.Z. Qin, Water transport in the gas diffusion layer of a polymer electrolyte fuel cell: dynamic pore-network modeling, J Electrochimical. Soci., 162, F1036-F1046, 2015. C.Z. Qin and S.M. Hassanizadeh, Multiphase flow through multilayers of thin porous media: general balance equations and constitutive relationships for a solid-gas-liquid three-phase system, Int. J. Heat Mass Transfer, 70, 693-708, 2014. C.Z. Qin and S.M. Hassanizadeh, A new approach to modeling water flooding in a polymer electrolyte fuel cell, Int. J. Hydrogen Energy, 40, 3348-3358, 2015.

A systematic investigation of SO2 removal dynamics by coal-based activated cokes: The synergic enhancement effect of hierarchical pore configuration and gas components

NASA Astrophysics Data System (ADS)

Sun, Fei; Gao, Jihui; Liu, Xin; Tang, Xiaofan; Wu, Shaohua

2015-12-01

For the aim to break through the long-term roadblock to porous carbon based SO2 removal technology, typical coal-based activated cokes differing in terms of surface area, pore configuration and surface functional properties, were employed to investigate the SO2 removal dynamics. Among the employed activated cokes, the one with a hierarchically porous structure greatly enhanced the SO2 removal dynamics under the simulated flue gas compositions. More detailedly, SO2 separate adsorption property under normal temperature and pressure evidenced that monolayer SO2 molecules anchoring on micropore surface is the main adsorption pattern. The catalytic oxidation of SO2 follows the Eley-Rideal mechanism by which SO2 was firstly oxidized by molecular oxygen into SO3 which could depart partially to release the active sites for further adsorption. For the role of hierarchical pore configuration, it was proposed that micropores serve as gas adsorption and reaction accommodation, meso-/macropores act as byproduct H2SO4 transport and buffing reservoirs, which may in turn gives rise to the recovery of active sites in micropores and guarantees the continuous proceeding of sulfur-containing species transformation in the micropores. The present results suggest that pore configuration or interconnecting pattern, but not mere surface area or pore volume, should be favourably considered for optimizing heterogeneous gas-solid adsorption and reaction.

Parameter setting and analysis of a dynamic tubular SOFC model

NASA Astrophysics Data System (ADS)

Jiang, Wei; Fang, Ruixian; Khan, Jamil A.; Dougal, Roger A.

An improved one-dimensional dynamic model of a tubular SOFC stack capable of system simulation in the virtual test bed (VTB) simulation environment is presented in this paper. This model is based on the electrochemical and thermal modeling, accounting for the voltage losses and temperature dynamics. The modeling of an external reformer is also included in this study. A detailed parametric analysis of working conditions and cell configuration of the solid oxide fuel cell (SOFC) stack is the main focus of this paper. The following operating parameters are investigated: pressure ratio, temperature, mass flow rate, external reforming degree and stream to carbon (S/C) ratio. The cell geometric parameters studied include cell diameter and cell length. Elevated operating pressure improves the cell performance. Whereas, higher operating temperature decreases both the Nernst potential and the irreversible losses, resulting in an initial increase then a decrease in cell efficiency. It was found that a higher S/C ratio yields a lower H 2 concentration and partial pressure, which has a negative effect on the Nernst potential. Increased cell diameter is found to increase the power due to a larger activation area at the same time and due to longer current path length there is an increase in the ohmic loss. Increased length of the cell has the undesired affect of an increased pressure drop.

Dynamic properties of the energy loss of multi-MeV charged particles traveling in two-component warm dense plasmas.

PubMed

Fu, Zhen-Guo; Wang, Zhigang; Li, Meng-Lei; Li, Da-Fang; Kang, Wei; Zhang, Ping

2016-12-01

The energy loss of multi-MeV charged particles moving in two-component warm dense plasmas (WDPs) is studied theoretically beyond the random-phase approximation. The short-range correlations between particles are taken into account via dynamic local field corrections (DLFC) in a Mermin dielectric function for two-component plasmas. The mean ionization states are obtained by employing the detailed configuration accounting model. The Yukawa-type effective potential is used to derive the DLFC. Numerically, the DLFC are obtained via self-consistent iterative operations. We find that the DLFC are significant around the maximum of the stopping power. Furthermore, by using the two-component extended Mermin dielectric function model including the DLFC, the energy loss of a proton with an initial energy of ∼15 MeV passing through a WDP of beryllium with an electronic density around the solid value n_{e}≈3×10^{23}cm^{-3} and with temperature around ∼40 eV is estimated numerically. The numerical result is reasonably consistent with the experimental observations [A. B. Zylsta et al., Phys. Rev. Lett. 111, 215002 (2013)PRLTAO0031-900710.1103/PhysRevLett.111.215002]. Our results show that the partial ionization and the dynamic properties should be of importance for the stopping of charged particles moving in the WDP.

History of Solid Rockets

NASA Technical Reports Server (NTRS)

Green, Rebecca

2017-01-01

Solid rockets are of interest to the space program because they are commonly used as boosters that provide the additional thrust needed for the space launch vehicle to escape the gravitational pull of the Earth. Larger, more advanced solid rockets allow for space launch vehicles with larger payload capacities, enabling mankind to reach new depths of space. This presentation will discuss, in detail, the history of solid rockets. The history begins with the invention and origin of the solid rocket, and then goes into the early uses and design of the solid rocket. The evolution of solid rockets is depicted by a description of how solid rockets changed and improved and how they were used throughout the 16th, 17th, 18th, and 19th centuries. Modern uses of the solid rocket include the Solid Rocket Boosters (SRBs) on the Space Shuttle and the solid rockets used on current space launch vehicles. The functions and design of the SRB and the advancements in solid rocket technology since the use of the SRB are discussed as well. Common failure modes and design difficulties are discussed as well.

Verifying detailed fluctuation relations for discrete feedback-controlled quantum dynamics

NASA Astrophysics Data System (ADS)

Camati, Patrice A.; Serra, Roberto M.

2018-04-01

Discrete quantum feedback control consists of a managed dynamics according to the information acquired by a previous measurement. Energy fluctuations along such dynamics satisfy generalized fluctuation relations, which are useful tools to study the thermodynamics of systems far away from equilibrium. Due to the practical challenge to assess energy fluctuations in the quantum scenario, the experimental verification of detailed fluctuation relations in the presence of feedback control remains elusive. We present a feasible method to experimentally verify detailed fluctuation relations for discrete feedback control quantum dynamics. Two detailed fluctuation relations are developed and employed. The method is based on a quantum interferometric strategy that allows the verification of fluctuation relations in the presence of feedback control. An analytical example to illustrate the applicability of the method is discussed. The comprehensive technique introduced here can be experimentally implemented at a microscale with the current technology in a variety of experimental platforms.

Experimental Characteristics of Particle Dynamics within Solid Rocket Motors Environments

DTIC Science & Technology

2009-04-03

McCrorie, J. D., Vaughn, J. K., Netzer, D. W., “Motor and Plume Particle Size Measurements in Solid Propellant Micromotors ,” Journal of Propulsion...Solid Propellant Micromotors ,” Journal of Propulsion and Power 10(3), 410-418 (1994). 6. Kovalev, O. B., “Motor and Plume Particle Size Prediction in...McCrorie, J. D., Vaughn, J. K., Netzer, D. W., “Motor and Plume Particle Size Measurements in Solid Propellant Micromotors ,” Journal of Propulsion

Simultaneous monitoring of static and dynamic intracranial pressure parameters from two separate sensors in patients with cerebral bleeds: comparison of findings.

PubMed

Eide, Per Kristian; Holm, Sverre; Sorteberg, Wilhelm

2012-09-07

We recently reported that in an experimental setting the zero pressure level of solid intracranial pressure (ICP) sensors can be altered by electrostatics discharges. Changes in the zero pressure level would alter the ICP level (mean ICP); whether spontaneous changes in mean ICP happen in clinical settings is not known. This can be addressed by comparing the ICP parameters level and waveform of simultaneous ICP signals. To this end, we retrieved our recordings in patients with cerebral bleeds wherein the ICP had been recorded simultaneously from two different sensors. During a time period of 10 years, 17 patients with cerebral bleeds were monitored with two ICP sensors simultaneously; sensor 1 was always a solid sensor while Sensor 2 was a solid -, a fluid - or an air-pouch sensor. The simultaneous signals were analyzed with automatic identification of the cardiac induced ICP waves. The output was determined in consecutive 6-s time windows, both with regard to the static parameter mean ICP and the dynamic parameters (mean wave amplitude, MWA, and mean wave rise time, MWRT). Differences in mean ICP, MWA and MWRT between the two sensors were determined. Transfer functions between the sensors were determined to evaluate how sensors reproduce the ICP waveform. Comparing findings in two solid sensors disclosed major differences in mean ICP in 2 of 5 patients (40%), despite marginal differences in MWA, MWRT, and linear phase magnitude and phase. Qualitative assessment of trend plots of mean ICP and MWA revealed shifts and drifts of mean ICP in the clinical setting. The transfer function analysis comparing the solid sensor with either the fluid or air-pouch sensors revealed more variable transfer function magnitude and greater differences in the ICP waveform derived indices. Simultaneous monitoring of ICP using two solid sensors may show marked differences in static ICP but close to identity in dynamic ICP waveforms. This indicates that shifts in ICP baseline pressure (sensor zero level) occur clinically; trend plots of the ICP parameters also confirm this. Solid sensors are superior to fluid - and air pouch sensors when evaluating the dynamic ICP parameters.

Review of Solids Handling. Student Manual. Biological Treatment Process Control.

ERIC Educational Resources Information Center

Carnegie, John W.

This student manual contains the textual material for a single-lesson unit which summarizes and reviews most of the solids handling processes in common use in municipal treatment plants. No attempt is made to detail the theory and operation of the processes. Topics discussed include: (1) sources of sludge; (2) the importance of sludge management;…

Study of solid rocket motors for a space shuttle booster. Volume 3: Program acquisition planning

NASA Technical Reports Server (NTRS)

Vonderesch, A. H.

1972-01-01

Plans for conducting Phase C/D for a solid rocket motor booster vehicle are presented. Methods for conducting this program with details of scheduling, testing, and program management and control are included. The requirements of the space shuttle program to deliver a minimum cost/maximum reliability booster vehicle are examined.

49 CFR 176.400 - Stowage of Division 1.5, Class 4 (flammable solids) and Class 5 (oxidizers and organic peroxides...

Code of Federal Regulations, 2013 CFR

2013-10-01

... 49 Transportation 2 2013-10-01 2013-10-01 false Stowage of Division 1.5, Class 4 (flammable solids... Regulations Relating to Transportation PIPELINE AND HAZARDOUS MATERIALS SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION HAZARDOUS MATERIALS REGULATIONS CARRIAGE BY VESSEL Detailed Requirements for Class 4 (Flammable...

49 CFR 176.400 - Stowage of Division 1.5, Class 4 (flammable solids) and Class 5 (oxidizers and organic peroxides...

Code of Federal Regulations, 2012 CFR

2012-10-01

... 49 Transportation 2 2012-10-01 2012-10-01 false Stowage of Division 1.5, Class 4 (flammable solids... Regulations Relating to Transportation PIPELINE AND HAZARDOUS MATERIALS SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION HAZARDOUS MATERIALS REGULATIONS CARRIAGE BY VESSEL Detailed Requirements for Class 4 (Flammable...

49 CFR 176.400 - Stowage of Division 1.5, Class 4 (flammable solids) and Class 5 (oxidizers and organic peroxides...

Code of Federal Regulations, 2014 CFR

2014-10-01

... 49 Transportation 2 2014-10-01 2014-10-01 false Stowage of Division 1.5, Class 4 (flammable solids... Regulations Relating to Transportation PIPELINE AND HAZARDOUS MATERIALS SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION HAZARDOUS MATERIALS REGULATIONS CARRIAGE BY VESSEL Detailed Requirements for Class 4 (Flammable...

Conducting Reflective, Hands-On Research with Advanced Characterization Instruments: A High-Level Undergraduate Practical Exploring Solid-State Polymorphism

ERIC Educational Resources Information Center

Coles, S. J.; Mapp, L. K.

2016-01-01

An undergraduate practical exercise has been designed to provide hands-on, instrument-based experience of advanced characterization techniques. A research experience approach is taken, centered around the concept of solid-state polymorphism, which requires a detailed knowledge of molecular and crystal structure to be gained by advanced analytical…

ESR and PALS detection of the dynamic crossover in the supercooled liquid states of short and medium-sized n-alkanes

NASA Astrophysics Data System (ADS)

Bartoš, J.; Zgardzinska, B.; Švajdlenková, H.; Lukešová, M.; Zaleski, R.

2018-05-01

A joint study of the spin probe TEMPO dynamics by ESR and the annihilation rate of ortho-positronium by PALS in four short-and medium-sized n-alkanes is presented. In addition to the usually observed changes in both the reorientation dynamics and size of free volumes at the temperature of melting, Tm, and solid-solid phase transition, Tss, an additional coincidence between the characteristic ESR and PALS temperatures TX1fast ≅ Tb1sol < Tm, Tss was found. The phenomenological analysis of the viscosity data of n-alkanes using the power law equation indicates a presence of locally disordered regions in which the dynamic change occurs at the crossover temperature TX ≅ TX1fast ≅ Tb1sol.

Progress in Spin Dynamics Solid-State Nuclear Magnetic Resonance with the Application of Floquet-Magnus Expansion to Chemical Shift Anisotropy

PubMed Central

Mananga, Eugene Stephane

2013-01-01

The purpose of this article is to present an historical overview of theoretical approaches used for describing spin dynamics under static or rotating experiments in solid state nuclear magnetic resonance. The article gives a brief historical overview for major theories in nuclear magnetic resonance and the promising theories. We present the first application of Floquet-Magnus expansion to chemical shift anisotropy when irradiated by BABA pulse sequence. PMID:23711337

UNAVCO facility support of NASA Dynamics of the Solid Earth (DOSE) GPS investigation for years 1995-1996

NASA Technical Reports Server (NTRS)

Ware, Randolph (Principal Investigator)

1996-01-01

This report consists of the following sections: a list of the NASA DOSE (Dynamics of the Solid Earth) Program Global Positioning System (GPS)-based campaigns supported by the UNAVCO (University Navstar Consortium) Boulder Facility; a list of NASA DOSE GPS permanent site installations supported by the UNAVCO Boulder Facility; and example science snapshots indicating the research projects supported with equipment and technical support available to DOSE Principal Investigators via the UNAVCO Boulder Facility.

A simple, stable, and accurate linear tetrahedral finite element for transient, nearly, and fully incompressible solid dynamics: A dynamic variational multiscale approach [A simple, stable, and accurate tetrahedral finite element for transient, nearly incompressible, linear and nonlinear elasticity: A dynamic variational multiscale approach

DOE PAGES

Scovazzi, Guglielmo; Carnes, Brian; Zeng, Xianyi; ...

2015-11-12

Here, we propose a new approach for the stabilization of linear tetrahedral finite elements in the case of nearly incompressible transient solid dynamics computations. Our method is based on a mixed formulation, in which the momentum equation is complemented by a rate equation for the evolution of the pressure field, approximated with piece-wise linear, continuous finite element functions. The pressure equation is stabilized to prevent spurious pressure oscillations in computations. Incidentally, it is also shown that many stabilized methods previously developed for the static case do not generalize easily to transient dynamics. Extensive tests in the context of linear andmore » nonlinear elasticity are used to corroborate the claim that the proposed method is robust, stable, and accurate.« less

A simple, stable, and accurate linear tetrahedral finite element for transient, nearly, and fully incompressible solid dynamics: A dynamic variational multiscale approach [A simple, stable, and accurate tetrahedral finite element for transient, nearly incompressible, linear and nonlinear elasticity: A dynamic variational multiscale approach

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

Scovazzi, Guglielmo; Carnes, Brian; Zeng, Xianyi

Here, we propose a new approach for the stabilization of linear tetrahedral finite elements in the case of nearly incompressible transient solid dynamics computations. Our method is based on a mixed formulation, in which the momentum equation is complemented by a rate equation for the evolution of the pressure field, approximated with piece-wise linear, continuous finite element functions. The pressure equation is stabilized to prevent spurious pressure oscillations in computations. Incidentally, it is also shown that many stabilized methods previously developed for the static case do not generalize easily to transient dynamics. Extensive tests in the context of linear andmore » nonlinear elasticity are used to corroborate the claim that the proposed method is robust, stable, and accurate.« less

Elastically driven intermittent microscopic dynamics in soft solids

NASA Astrophysics Data System (ADS)

Bouzid, Mehdi; Colombo, Jader; Barbosa, Lucas Vieira; Del Gado, Emanuela

2017-06-01

Soft solids with tunable mechanical response are at the core of new material technologies, but a crucial limit for applications is their progressive aging over time, which dramatically affects their functionalities. The generally accepted paradigm is that such aging is gradual and its origin is in slower than exponential microscopic dynamics, akin to the ones in supercooled liquids or glasses. Nevertheless, time- and space-resolved measurements have provided contrasting evidence: dynamics faster than exponential, intermittency and abrupt structural changes. Here we use 3D computer simulations of a microscopic model to reveal that the timescales governing stress relaxation, respectively, through thermal fluctuations and elastic recovery are key for the aging dynamics. When thermal fluctuations are too weak, stress heterogeneities frozen-in upon solidification can still partially relax through elastically driven fluctuations. Such fluctuations are intermittent, because of strong correlations that persist over the timescale of experiments or simulations, leading to faster than exponential dynamics.

Enhancement tuning and control for high dynamic range images in multi-scale locally adaptive contrast enhancement algorithms

NASA Astrophysics Data System (ADS)

Cvetkovic, Sascha D.; Schirris, Johan; de With, Peter H. N.

2009-01-01

For real-time imaging in surveillance applications, visibility of details is of primary importance to ensure customer confidence. If we display High Dynamic-Range (HDR) scenes whose contrast spans four or more orders of magnitude on a conventional monitor without additional processing, results are unacceptable. Compression of the dynamic range is therefore a compulsory part of any high-end video processing chain because standard monitors are inherently Low- Dynamic Range (LDR) devices with maximally two orders of display dynamic range. In real-time camera processing, many complex scenes are improved with local contrast enhancements, bringing details to the best possible visibility. In this paper, we show how a multi-scale high-frequency enhancement scheme, in which gain is a non-linear function of the detail energy, can be used for the dynamic range compression of HDR real-time video camera signals. We also show the connection of our enhancement scheme to the processing way of the Human Visual System (HVS). Our algorithm simultaneously controls perceived sharpness, ringing ("halo") artifacts (contrast) and noise, resulting in a good balance between visibility of details and non-disturbance of artifacts. The overall quality enhancement, suitable for both HDR and LDR scenes, is based on a careful selection of the filter types for the multi-band decomposition and a detailed analysis of the signal per frequency band.

Computer program MCAP-TOSS calculates steady-state fluid dynamics of coolant in parallel channels and temperature distribution in surrounding heat-generating solid

NASA Technical Reports Server (NTRS)

Lee, A. Y.

1967-01-01

Computer program calculates the steady state fluid distribution, temperature rise, and pressure drop of a coolant, the material temperature distribution of a heat generating solid, and the heat flux distributions at the fluid-solid interfaces. It performs the necessary iterations automatically within the computer, in one machine run.

Modelling low Reynolds number vortex-induced vibration problems with a fixed mesh fluid-solid interaction formulation

NASA Astrophysics Data System (ADS)

González Cornejo, Felipe A.; Cruchaga, Marcela A.; Celentano, Diego J.

2017-11-01

The present work reports a fluid-rigid solid interaction formulation described within the framework of a fixed-mesh technique. The numerical analysis is focussed on the study of a vortex-induced vibration (VIV) of a circular cylinder at low Reynolds number. The proposed numerical scheme encompasses the fluid dynamics computation in an Eulerian domain where the body is embedded using a collection of markers to describe its shape, and the rigid solid's motion is obtained with the well-known Newton's law. The body's velocity is imposed on the fluid domain through a penalty technique on the embedded fluid-solid interface. The fluid tractions acting on the solid are computed from the fluid dynamic solution of the flow around the body. The resulting forces are considered to solve the solid motion. The numerical code is validated by contrasting the obtained results with those reported in the literature using different approaches for simulating the flow past a fixed circular cylinder as a benchmark problem. Moreover, a mesh convergence analysis is also done providing a satisfactory response. In particular, a VIV problem is analyzed, emphasizing the description of the synchronization phenomenon.

On the local relaxation of solid neon upon Rydberg excitation of a NO impurity: the role of the NO(A)-Ne interaction potential and zero-point quantum delocalization.

PubMed

Pajón-Suárez, Pedro; Rojas-Lorenzo, Germán A; Rubayo-Soneira, Jesús; Hernández-Lamoneda, Ramón; Larrégaray, Pascal

2009-12-31

The local relaxation of solid neon subsequent to the impulsive excitation of the NO chromophore to its A(3s sigma) Ryberg state is investigated using molecular dynamics simulations. This study makes use of empirical NO(X,A)-Ne isotropic pair potentials as well as a recently developed ab initio triatomic potential energy surface for the excited state. The role of these interaction potentials is analyzed, including many-body effects. In particular, empirical potentials, designed to reproduce correctly both the NO X-A steady-state absorption and emission bands, are shown to lead to a good description of the subpicosecond relaxation dynamics. The 600 fs expansion of the electronic bubble fairly agrees with experimental data. This relatively long time scale with respect to solid Argon, which was previously attributed to the range of the NO(A)-Ne interaction, is presumably related to the quantum nature of the medium. The time-resolved local relaxation of the Ne solid is understandably intermediate between that of classical solids (e.g., Ar) and that of quantum solids (e.g., H(2)).

A nanosecond pulsed laser heating system for studying liquid and supercooled liquid films in ultrahigh vacuum

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

Xu, Yuntao; Dibble, Collin J.; Petrik, Nikolay G.

2016-04-26

A pulsed laser heating system has been developed that enables investigations of the dynamics and kinetics of nanoscale liquid films and liquid/solid interfaces on the nanosecond timescale in ultrahigh vacuum (UHV). Details of the design, implementation and characterization of a nanosecond pulsed laser system for transiently heating nanoscale films are described. Nanosecond pulses from a Nd:YAG laser are used to rapidly heat thin films of adsorbed water or other volatile materials on a clean, well-characterized Pt(111) crystal in UHV. Heating rates of ~1010 K/s for temperature increases of ~100 – 200 K are obtained. Subsequent rapid cooling (~5 × 109more » K/s) quenches the film, permitting in-situ, post-mortem analysis using a variety of surface science techniques. Lateral variations in the laser pulse energy are ~ ± 3% leading to a temperature uncertainty of ~ ± 5 K for a temperature jump of 200 K. Initial experiments with the apparatus demonstrate that crystalline ice films initially held at 90 K can be rapidly transformed into liquid water films with T > 273 K. No discernable recrystallization occurs during the rapid cooling back to cryogenic temperatures. In contrast, amorphous solid water films heated below the melting point rapidly crystallize. The nanosecond pulsed laser heating system can prepare nanoscale liquid and supercooled liquid films that persist for nanoseconds per heat pulse in an UHV environment, enabling experimental studies of a wide range of phenomena in liquids and at liquid/solid interfaces.« less

Rheological effects of micropolar slime on the gliding motility of bacteria with slip boundary condition

NASA Astrophysics Data System (ADS)

Asghar, Z.; Ali, N.; Anwar Bég, O.; Javed, T.

2018-06-01

Gliding bacteria are virtually everywhere. These organisms are phylogenetically diverse with their hundreds of types, different shapes and several modes of motility. One possible mode of gliding motility in the rod shaped bacteria is that they propel themselves by producing undulating waves in their body. Few bacteria glides near the solid surface over the slime without any aid of flagella so the classical Navier-Stokes equations are incapable of explaining the slime rheology at the microscopic level. Micropolar fluid dynamics however provides a solid framework for mimicking bacterial physical phenomena at both micro and nano-scales, and therefore we use the micropolar fluid to characterize the rheology of a thin layer of slime and its dominant microrotation effects. It is also assumed that there is a certain degree of slip between slime and bacterial undulating surface and also between slime and solid substrate. The flow equations are formulated under long wavelength and low Reynolds number assumptions. Exact expressions for stream function and pressure gradient are obtained. The speed of the gliding bacteria is numerically calculated by using a modified Newton-Raphson method. Slip effects and effects of non-Newtonian slime parameters on bacterial speed and power are also quantified. In addition, when the glider is fixed, the effects of slip and rheological properties of micropolar slime parameters on the velocity, micro-rotation (angular velocity) of spherical slime particles, pressure rise per wavelength, pumping and trapping phenomena are also shown graphically and discussed in detail. The study is relevant to emerging biofuel cell technologies and also bacterial biophysics.

A nanosecond pulsed laser heating system for studying liquid and supercooled liquid films in ultrahigh vacuum.

PubMed

Xu, Yuntao; Dibble, Collin J; Petrik, Nikolay G; Smith, R Scott; Joly, Alan G; Tonkyn, Russell G; Kay, Bruce D; Kimmel, Greg A

2016-04-28

A pulsed laser heating system has been developed that enables investigations of the dynamics and kinetics of nanoscale liquid films and liquid/solid interfaces on the nanosecond time scale in ultrahigh vacuum (UHV). Details of the design, implementation, and characterization of a nanosecond pulsed laser system for transiently heating nanoscale films are described. Nanosecond pulses from a Nd:YAG laser are used to rapidly heat thin films of adsorbed water or other volatile materials on a clean, well-characterized Pt(111) crystal in UHV. Heating rates of ∼10(10) K/s for temperature increases of ∼100-200 K are obtained. Subsequent rapid cooling (∼5 × 10(9) K/s) quenches the film, permitting in-situ, post-heating analysis using a variety of surface science techniques. Lateral variations in the laser pulse energy are ∼±2.7% leading to a temperature uncertainty of ∼±4.4 K for a temperature jump of 200 K. Initial experiments with the apparatus demonstrate that crystalline ice films initially held at 90 K can be rapidly transformed into liquid water films with T > 273 K. No discernable recrystallization occurs during the rapid cooling back to cryogenic temperatures. In contrast, amorphous solid water films heated below the melting point rapidly crystallize. The nanosecond pulsed laser heating system can prepare nanoscale liquid and supercooled liquid films that persist for nanoseconds per heat pulse in an UHV environment, enabling experimental studies of a wide range of phenomena in liquids and at liquid/solid interfaces.

A review of lithium and non-lithium based solid state batteries

NASA Astrophysics Data System (ADS)

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

2015-05-01

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

Babinet to the half: coupling of solid and inverse plasmonic structures.

PubMed

Hentschel, Mario; Weiss, Thomas; Bagheri, Shahin; Giessen, Harald

2013-09-11

We study the coupling between the plasmonic resonances of solid and inverse metallic nanostructures. While the coupling between solid-solid and inverse-inverse plasmonic structures is well-understood, mixed solid-inverse systems have not yet been studied in detail. In particular, it remains unclear whether or not an efficient coupling is even possible and which prerequisites have to be met. We find that an efficient coupling between inverse and solid resonances is indeed possible, identify the necessary geometrical prerequisites, and demonstrate a novel solid-inverse plasmonic electromagnetically induced transparency (EIT) structure as well as a mixed chiral system. We furthermore show that for the coupling of asymmetric rod-shaped inverse and solid structures symmetry breaking is crucial. In contrast, highly symmetric structures such as nanodisks and nanoholes are straightforward to couple. Our results constitute a significant extension of the plasmonic coupling toolkit, and we thus envision the emergence of a large number of intriguing novel plasmonic coupling phenomena in mixed solid-inverse structures.

Development of a solid propellant viscoelastic dynamic model

NASA Technical Reports Server (NTRS)

Hufferd, W. L.; Fitzgerald, J. E.

1976-01-01

The results of a one year study to develop a dynamic response model for the Space Shuttle Solid Rocket Motor (SRM) propellant are presented. An extensive literature survey was conducted, from which it was concluded that the only significant variables affecting the dynamic response of the SRM propellant are temperature and frequency. Based on this study, and experimental data on propellants related to the SRM propellant, a dynamic constitutive model was developed in the form of a simple power law with temperature incorporated in the form of a modified power law. A computer program was generated which performs a least-squares curve-fit of laboratory data to determine the model parameters and it calculates dynamic moduli at any desired temperature and frequency. Additional studies investigated dynamic scaling laws and the extent of coupling between the SRM propellant and motor cases. It was found, in agreement with other investigations, that the propellant provides all of the mass and damping characteristics whereas the case provides all of the stiffness.

Calculation methods study on hot spot stress of new girder structure detail

NASA Astrophysics Data System (ADS)

Liao, Ping; Zhao, Renda; Jia, Yi; Wei, Xing

2017-10-01

To study modeling calculation methods of new girder structure detail's hot spot stress, based on surface extrapolation method among hot spot stress method, a few finite element analysis models of this welded detail were established by finite element software ANSYS. The influence of element type, mesh density, different local modeling methods of the weld toe and extrapolation methods was analyzed on hot spot stress calculation results at the toe of welds. The results show that the difference of the normal stress in the thickness direction and the surface direction among different models is larger when the distance from the weld toe is smaller. When the distance from the toe is greater than 0.5t, the normal stress of solid models, shell models with welds and non-weld shell models tends to be consistent along the surface direction. Therefore, it is recommended that the extrapolated point should be selected outside the 0.5t for new girder welded detail. According to the results of the calculation and analysis, shell models have good grid stability, and extrapolated hot spot stress of solid models is smaller than that of shell models. So it is suggested that formula 2 and solid45 should be carried out during the hot spot stress extrapolation calculation of this welded detail. For each finite element model under different shell modeling methods, the results calculated by formula 2 are smaller than those of the other two methods, and the results of shell models with welds are the largest. Under the same local mesh density, the extrapolated hot spot stress decreases gradually with the increase of the number of layers in the thickness direction of the main plate, and the variation range is within 7.5%.

Macrocyclic molecular rotors with bridged steroidal frameworks.

PubMed

Czajkowska-Szczykowska, Dorota; Rodríguez-Molina, Braulio; Magaña-Vergara, Nancy E; Santillan, Rosa; Morzycki, Jacek W; Garcia-Garibay, Miguel A

2012-11-16

In this work, we describe the synthesis and solid-state dynamics of isomeric molecular rotors 7E and 7Z, consisting of two androstane steroidal frameworks linked by the D rings by triple bonds at their C17 positions to a 1,4-phenylene rotator. They are also linked by the A rings by an alkenyl diester bridge to restrict the conformational flexibility of the molecules and reduce the number of potential crystalline arrays. The analysis of the resulting molecular structures and packing motifs offered insights of the internal dynamics that were later elucidated by means of line shape analyses of the spectral features obtained through variable-temperature solid-state (13)C NMR; such analysis revealed rotations in the solid state occurring at kilohertz frequency at room temperature.

Disruption of an Aligned Dendritic Network by Bubbles During Re-Melting in a Microgravity Environment

NASA Technical Reports Server (NTRS)

Grugel, Richard N.; Brush, Lucien N.; Anilkumar, Amrutur V.

2012-01-01

The quiescent Microgravity environment can be quite dynamic. Thermocapillary flow about "large" static bubbles on the order of 1mm in diameter was easily observed by following smaller tracer bubbles. The bubble induced flow was seen to disrupt a large dendritic array, effectively distributing free branches about the solid-liquid interface. "Small" dynamic bubbles were observed to travel at fast velocities through the mushy zone with the implication of bringing/detaching/redistributing dendrite arm fragments at the solid-liquid interface. Large and small bubbles effectively re-orient/re-distribute dendrite branches/arms/fragments at the solid liquid interface. Subsequent initiation of controlled directional solidification results in growth of dendrites having random orientations which significantly compromises the desired science.

A method for the modelling of porous and solid wind tunnel walls in computational fluid dynamics codes

NASA Technical Reports Server (NTRS)

Beutner, Thomas John

1993-01-01

Porous wall wind tunnels have been used for several decades and have proven effective in reducing wall interference effects in both low speed and transonic testing. They allow for testing through Mach 1, reduce blockage effects and reduce shock wave reflections in the test section. Their usefulness in developing computational fluid dynamics (CFD) codes has been limited, however, by the difficulties associated with modelling the effect of a porous wall in CFD codes. Previous approaches to modelling porous wall effects have depended either upon a simplified linear boundary condition, which has proven inadequate, or upon detailed measurements of the normal velocity near the wall, which require extensive wind tunnel time. The current work was initiated in an effort to find a simple, accurate method of modelling a porous wall boundary condition in CFD codes. The development of such a method would allow data from porous wall wind tunnels to be used more readily in validating CFD codes. This would be beneficial when transonic validations are desired, or when large models are used to achieve high Reynolds numbers in testing. A computational and experimental study was undertaken to investigate a new method of modelling solid and porous wall boundary conditions in CFD codes. The method utilized experimental measurements at the walls to develop a flow field solution based on the method of singularities. This flow field solution was then imposed as a pressure boundary condition in a CFD simulation of the internal flow field. The effectiveness of this method in describing the effect of porosity changes on the wall was investigated. Also, the effectiveness of this method when only sparse experimental measurements were available has been investigated. The current work demonstrated this approach for low speed flows and compared the results with experimental data obtained from a heavily instrumented variable porosity test section. The approach developed was simple, computationally inexpensive, and did not require extensive or intrusive measurements of the boundary conditions during the wind tunnel test. It may be applied to both solid and porous wall wind tunnel tests.

A DMPA Langmuir monolayer study: from gas to solid phase. An atomistic description by molecular dynamics Simulation.

PubMed

Giner-Casares, J J; Camacho, L; Martín-Romero, M T; Cascales, J J López

2008-03-04

In this work, a DMPA Langmuir monolayer at the air/water interface was studied by molecular dynamics simulations. Thus, an atomistic picture of a Langmuir monolayer was drawn from its expanded gas phase to its final solid condensed one. In this sense, some properties of monolayers that were traditionally poorly or even not reproduced in computer simulations, such as lipid domain formation or pressure-area per lipid isotherm, were properly reproduced in this work. Thus, the physical laws that control the lipid domain formation in the gas phase and the structure of lipid monolayers from the gas to solid condensed phase were studied. Thanks to the atomistic information provided by the molecular dynamics simulations, we were able to add valuable information to the experimental description of these processes and to access experimental data related to the lipid monolayers in their expanded phase, which is difficult or inaccessible to study by experimental techniques. In this sense, properties such as lipids head hydration and lipid structure were studied.

Hysteresis, nucleation and growth phenomena in spin-crossover solids

NASA Astrophysics Data System (ADS)

Ridier, Karl; Molnár, Gábor; Salmon, Lionel; Nicolazzi, William; Bousseksou, Azzedine

2017-12-01

The observation and the study of first-order phase transitions in cooperative spin-crossover (SCO) solids exhibiting hysteresis behaviours are of particular interest and currently constitute a burgeoning area in the field of bistable molecular materials. The understanding and the control of the transition mechanisms (nucleation and growth processes) and their dynamics within the hysteresis region appear to be a general and appealing problem from a fundamental point of view and for technological applications as well. This review reports on the recent progresses and most important findings made on the spatiotemporal dynamics of the spin transition in SCO solids, particularly through the universal nucleation and growth process. Both thermally induced and light-induced spin transitions are discussed. We open up this review to the central question of the evolution of the transition mechanisms and dynamics in SCO nano-objects, which constitute promising systems to reach ultra-fast switching, and the experimental issues inherent to such studies at the micro- and nanometric scale.

Studies of Atomic Free Radicals Stored in a Cryogenic Environment

NASA Technical Reports Server (NTRS)

Lee, David M.; Hubbard, Dorthy (Technical Monitor); Alexander, Glen (Technical Monitor)

2003-01-01

Impurity-Helium Solids are porous gel-like solids consisting of impurity atoms and molecules surrounded by thin layers of solid helium. They provide an ideal medium for matrix isolation of free radicals to prevent recombination and store chemical energy. In this work electron spin resonance, nuclear magnetic resonance, X-ray diffraction, and ultrasound techniques have all been employed to study the properties of these substances. Detailed studies via electron spin resonance of exchange tunneling chemical reactions involving hydrogen and deuterium molecular and atomic impurities in these solids have been performed and compared with theory. Concentrations of hydrogen approaching the quantum solid criterion have been produced. Structured studies involving X ray diffraction, ultrasound, and electron spin resonance have shown that the impurities in impurity helium solids are predominantly contained in impurity clusters, with each cluster being surrounded by thin layers of solid helium.

Proton-driven spin diffusion in rotating solids via reversible and irreversible quantum dynamics

PubMed Central

Veshtort, Mikhail; Griffin, Robert G.

2011-01-01

Proton-driven spin diffusion (PDSD) experiments in rotating solids have received a great deal of attention as a potential source of distance constraints in large biomolecules. However, the quantitative relationship between the molecular structure and observed spin diffusion has remained obscure due to the lack of an accurate theoretical description of the spin dynamics in these experiments. We start with presenting a detailed relaxation theory of PDSD in rotating solids that provides such a description. The theory applies to both conventional and radio-frequency-assisted PDSD experiments and extends to the non-Markovian regime to include such phenomena as rotational resonance (R2). The basic kinetic equation of the theory in the non-Markovian regime has the form of a memory function equation, with the role of the memory function played by the correlation function. The key assumption used in the derivation of this equation expresses the intuitive notion of the irreversible dissipation of coherences in macroscopic systems. Accurate expressions for the correlation functions and for the spin diffusion constants are given. The theory predicts that the spin diffusion constants governing the multi-site PDSD can be approximated by the constants observed in the two-site diffusion. Direct numerical simulations of PDSD dynamics via reversible Liouville-von Neumann equation are presented to support and compliment the theory. Remarkably, an exponential decay of the difference magnetization can be observed in such simulations in systems consisting of only 12 spins. This is a unique example of a real physical system whose typically macroscopic and apparently irreversible behavior can be traced via reversible microscopic dynamics. An accurate value for the spin diffusion constant can be usually obtained through direct simulations of PDSD in systems consisting of two 13C nuclei and about ten 1H nuclei from their nearest environment. Spin diffusion constants computed by this method are in excellent agreement with the spin diffusion constants obtained through equations given by the relaxation theory of PDSD. The constants resulting from these two approaches were also in excellent agreement with the results of 2D rotary resonance recoupling proton-driven spin diffusion (R3-PDSD) experiments performed in three model compounds, where magnetization exchange occurred over distances up to 4.9 Å. With the methodology presented, highly accurate internuclear distances can be extracted from such data. Relayed transfer of magnetization between distant nuclei appears to be the main (and apparently resolvable) source of uncertainty in such measurements. The non-Markovian kinetic equation was applied to the analysis of the R2 spin dynamics. The conventional semi-phenomenological treatment of relxation in R2 has been shown to be equivalent to the assumption of the Lorentzian spectral density function in the relaxatoin theory of PDSD. As this assumption is a poor approximation in real physical systems, the conventional R2 treatment is likely to carry a significant model error that has not been recognized previously. The relaxation theory of PDSD appears to provide an accurate, parameter-free alternative. Predictions of this theory agreed well with the full quantum mechanical simulations of the R2 dynamics in the few simple model systems we considered. PMID:21992326

Task 2: Flight prototype system design report, pulsed plasma solid propellant microthruster for the Synchronous Meteorological Satellite

NASA Technical Reports Server (NTRS)

Guman, W. J. (Editor)

1972-01-01

Design details are presented of the solid propellant pulsed plasma microthruster which was analyzed during the Task 1 effort. The design details presented show that the inherent functional simplicity underlying the flight proven LES-6 design can be maintained in the SMS systems design even with minimum weight constraints imposed. A 1293 hour uninterrupted vacuum test with the engineering thermal model, simulating an 18.8 to 33 g environment of the propellant, its feed system and electrode assembly, revealed that program thruster performance requirements could be met. This latter g environment is a more severe environment than will be ever encountered in the SMS spacecraft.

GIS based solid waste management information system for Nagpur, India.

PubMed

Vijay, Ritesh; Jain, Preeti; Sharma, N; Bhattacharyya, J K; Vaidya, A N; Sohony, R A

2013-01-01

Solid waste management is one of the major problems of today's world and needs to be addressed by proper utilization of technologies and design of effective, flexible and structured information system. Therefore, the objective of this paper was to design and develop a GIS based solid waste management information system as a decision making and planning tool for regularities and municipal authorities. The system integrates geo-spatial features of the city and database of existing solid waste management. GIS based information system facilitates modules of visualization, query interface, statistical analysis, report generation and database modification. It also provides modules like solid waste estimation, collection, transportation and disposal details. The information system is user-friendly, standalone and platform independent.

Experimental study and numerical simulation of the salinity effect on water-freezing point and ice-melting rate

NASA Astrophysics Data System (ADS)

Qin, N.; Wu, Y.; Wang, H. W.; Wang, Y. Y.

2017-12-01

In this paper, based on the background of snowmelt de-icing tools, we studied the effect of salt on freezing point and melting rate of ice through laboratory test and FLUENT numerical simulation analysis. It was confirmed that the freezing point is inversely proportional to the salt solid content, and with the salt solid content increasing, the freezing process of salt water gradually accepts the curing rule of non-crystal solids. At the same temperature, an increase in the salt solid content, the ice melting rate increase by the empirical formula linking the melting time with temperature and salt content. The theoretical aspects of solid/fluid transformation are discussed in detail.

Modern technologies of processing municipal solid waste: investing in the future

NASA Astrophysics Data System (ADS)

Rumyantseva, A.; Berezyuk, M.; Savchenko, N.; Rumyantseva, E.

2017-06-01

The problem of effective municipal solid waste (MSW) management is known to all the municipal entities of the Russian Federation. The problem is multifaceted and complex. The article analyzes the dynamics of municipal solid waste formation and its utilization within the territory of the EU and Russia. The authors of the paper suggest a project of a plant for processing municipal solid waste into a combustible gas with the help of high temperature pyrolysis. The main indicators of economic efficiency are calculated.

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

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

Holian, B.L.

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

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.

Dynamism & Detail

ERIC Educational Resources Information Center

Flannery, Maura C.

2004-01-01

New material discovered in the study of cell research is presented for the benefit of biology teachers. Huge amounts of data are being generated in fields like cellular dynamics, and it is felt that people's understanding of the cell is becoming much more complex and detailed.

Passenger rail vehicle safety assessment methodology. Volume II, Detailed analyses and simulation results.

DOT National Transportation Integrated Search

2000-04-01

This report presents detailed analytic tools and results on dynamic response which are used to develop the safe dynamic performance limits of commuter passenger vehicles. The methodology consists of determining the critical parameters and characteris...

Fluid-Solid Interaction and Multiscale Dynamic Processes: Experimental Approach

NASA Astrophysics Data System (ADS)

Arciniega-Ceballos, Alejandra; Spina, Laura; Mendo-Pérez, Gerardo M.; Guzmán-Vázquez, Enrique; Scheu, Bettina; Sánchez-Sesma, Francisco J.; Dingwell, Donald B.

2017-04-01

The speed and the style of a pressure drop in fluid-filled conduits determines the dynamics of multiscale processes and the elastic interaction between the fluid and the confining solid. To observe this dynamics we performed experiments using fluid-filled transparent tubes (15-50 cm long, 2-4 cm diameter and 0.3-1 cm thickness) instrumented with high-dynamic piezoelectric sensors and filmed the evolution of these processes with a high speed camera. We analyzed the response of Newtonian fluids to slow and sudden pressure drops from 3 bar-10 MPa to ambient pressure. We used fluids with viscosities of mafic to intermediate silicate melts of 1 to 1000 Pa s and water. The processes observed are fluid mass expansion, fluid flow, jets, bubbles nucleation, growth, coalescence and collapse, degassing, foam building at the surface and vertical wagging. All these processes (in fine and coarse scales) are triggered by the pressure drop and are sequentially coupled in time while interacting with the solid. During slow decompression, the multiscale processes are recognized occurring within specific pressure intervals, and exhibit a localized distribution along the conduit. In this, degassing predominates near the surface and may present piston-like oscillations. In contrast, during sudden decompression the fluid-flow reaches higher velocities, the dynamics is dominated by a sequence of gas-packet pulses driving jets of the gas-fluid mixture. The evolution of this multiscale phenomenon generates complex non-stationary microseismic signals recorded along the conduit. We discuss distinctive characteristics of these signals depending on the decompression style and compare them with synthetics. These synthetics are obtained numerically under an averaging modeling scheme, that accounted for the stress-strain of the cyclic dynamic interaction between the fluid and the solid wall, assuming an incompressible and viscous fluid that flows while the elastic solid responds oscillating. Analysis of time series, both experimental and synthetics, synchronized with high-speed imaging enables the explanation and interpretation of distinct phases of the dynamics of these fluids and the extraction of time and frequency characteristics of the individual processes. We observed that the effects of both, pressure drop triggering function and viscosity, control the characteristics of the micro-signals in time and frequency. This suggests the great potential that experimental and numerical approaches provide to untangle from field volcanic seismograms the multiscale processes of the stress field, driving forces and fluid-rock interaction that determine the volcanic conduit dynamics.

Influence of confinement on polymer-electrolyte relaxational dynamics.

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

Zanotti, J.-M.; Smith, L. J.; Price, D. L.

2004-01-01

Conception and industrial production of viable high specific energy/power batteries is a central issue for the development of non-polluting vehicles. In terms of stored energy and safety, solid-state devices using polymer electrolytes are highly desirable. One of the most studied systems is PEO (polyethylene oxide) complexed by Li salts. Polymer segmental motions and ionic conductivity are closely related. Bulk PEO is actually a biphasic system where an amorphous and a crystalline state (Tm 335 K) coexist. To improve ionic conduction in those systems requires a significant increase of the amorphous phase fraction where lithium conduction is known to mainly takemore » place. Confinement strongly affects properties of condensed matter and in particular the collective phenomena inducing crystallization. Confinement of the polymer matrix is therefore a possible alternative route to the unpractical use of high temperature. Results of a quasi-elastic incoherent neutron scattering study of the influence of confinement on polyethylene oxide (PEO) and (PEO)8Li+[(CF3SO2)2N]- (or (POE)8LiTFSI) dynamics are presented. The nano-confining media is Vycor, a silica based hydrophilic porous glass (characteristic size of the 3D pore network 50 {angstrom}). As expected, the presence of Li salt slows down the bulk polymer dynamics. The confinement also affects dramatically the apparent mean-square displacement of the polymer. Local relaxational PEO dynamics is described KWW model. We also present an alternate model and show how the detailed polymer dynamics (correlation times and local geometry of the motions) can be described without the use of such stretched exponentials so as to access a rheology-related meaningful physical quantity: the monomeric friction coefficient.« less

Detailed Balance of Thermalization Dynamics in Rydberg-Atom Quantum Simulators.

PubMed

Kim, Hyosub; Park, YeJe; Kim, Kyungtae; Sim, H-S; Ahn, Jaewook

2018-05-04

Dynamics of large complex systems, such as relaxation towards equilibrium in classical statistical mechanics, often obeys a master equation that captures essential information from the complexities. Here, we find that thermalization of an isolated many-body quantum state can be described by a master equation. We observe sudden quench dynamics of quantum Ising-like models implemented in our quantum simulator, defect-free single-atom tweezers in conjunction with Rydberg-atom interaction. Saturation of their local observables, a thermalization signature, obeys a master equation experimentally constructed by monitoring the occupation probabilities of prequench states and imposing the principle of the detailed balance. Our experiment agrees with theories and demonstrates the detailed balance in a thermalization dynamics that does not require coupling to baths or postulated randomness.

Detailed Balance of Thermalization Dynamics in Rydberg-Atom Quantum Simulators

NASA Astrophysics Data System (ADS)

Kim, Hyosub; Park, YeJe; Kim, Kyungtae; Sim, H.-S.; Ahn, Jaewook

2018-05-01

Dynamics of large complex systems, such as relaxation towards equilibrium in classical statistical mechanics, often obeys a master equation that captures essential information from the complexities. Here, we find that thermalization of an isolated many-body quantum state can be described by a master equation. We observe sudden quench dynamics of quantum Ising-like models implemented in our quantum simulator, defect-free single-atom tweezers in conjunction with Rydberg-atom interaction. Saturation of their local observables, a thermalization signature, obeys a master equation experimentally constructed by monitoring the occupation probabilities of prequench states and imposing the principle of the detailed balance. Our experiment agrees with theories and demonstrates the detailed balance in a thermalization dynamics that does not require coupling to baths or postulated randomness.

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

NASA Astrophysics Data System (ADS)

Rossi, Mariana; Kapil, Venkat; Ceriotti, Michele

2018-03-01

Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level of control can be achieved for the dynamical properties computed from thermostatted trajectories. We develop quantitative measures of the disturbance induced by the GLE to the Hamiltonian dynamics of a harmonic oscillator, and show that these analytical results accurately predict the behavior of strongly anharmonic systems. We also show that it is possible to correct, to a significant extent, the effects of the GLE term onto the corresponding microcanonical dynamics, which puts on more solid grounds the use of non-equilibrium Langevin dynamics to approximate quantum nuclear effects and could help improve the prediction of dynamical quantities from techniques that use a Langevin term to stabilize dynamics. Finally we address the use of thermostats in the context of approximate path-integral-based models of quantum nuclear dynamics. We demonstrate that a custom-tailored GLE can alleviate some of the artifacts associated with these techniques, improving the quality of results for the modeling of vibrational dynamics of molecules, liquids, and solids.

Laboratory Production of Lemon Liqueur (Limoncello) by Conventional Maceration and a Two-Syringe System to Illustrate Rapid Solid-Liquid Dynamic Extraction

ERIC Educational Resources Information Center

Naviglio, Daniele; Montesano, Domenico; Gallo, Monica

2015-01-01

Two experimental techniques of solid-liquid extraction are compared relating to the lab-scale production of lemon liqueur, most commonly named "limoncello"; the first is the official method of maceration for the solid-liquid extraction of analytes and is widely used to extract active ingredients from a great variety of natural products;…

Dynamic modeling and control of a solid-sorbent CO{sub 2} capture process with two-stage bubbling fluidized bed adsorber reactor

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

Modekurti, S.; Bhattacharyya, D.; Zitney, S.

2012-01-01

Solid-sorbent-based CO{sub 2} capture processes have strong potential for reducing the overall energy penalty for post-combustion capture from the flue gas of a conventional pulverized coal power plant. However, the commercial success of this technology is contingent upon it operating over a wide range of capture rates, transient events, malfunctions, and disturbances, as well as under uncertainties. To study these operational aspects, a dynamic model of a solid-sorbent-based CO{sub 2} capture process has been developed. In this work, a one-dimensional (1D), non-isothermal, dynamic model of a two-stage bubbling fluidized bed (BFB) adsorber-reactor system with overflow-type weir configuration has been developedmore » in Aspen Custom Modeler (ACM). The physical and chemical properties of the sorbent used in this study are based on a sorbent (32D) developed at National Energy Technology Laboratory (NETL). Each BFB is divided into bubble, emulsion, and cloud-wake regions with the assumptions that the bubble region is free of solids while both gas and solid phases coexist in the emulsion and cloud-wake regions. The BFB dynamic model includes 1D partial differential equations (PDEs) for mass and energy balances, along with comprehensive reaction kinetics. In addition to the two BFB models, the adsorber-reactor system includes 1D PDE-based dynamic models of the downcomer and outlet hopper, as well as models of distributors, control valves, and other pressure-drop devices. Consistent boundary and initial conditions are considered for simulating the dynamic model. Equipment items are sized and appropriate heat transfer options, wherever needed, are provided. Finally, a valid pressure-flow network is developed and a lower-level control system is designed. Using ACM, the transient responses of various process variables such as flue gas and sorbent temperatures, overall CO{sub 2} capture, level of solids in the downcomer and hopper have been studied by simulating typical disturbances such as change in the temperature, flowrate, and composition of the flue gas. To maintain the overall CO{sub 2} capture at a desired level in face of the typical disturbances, two control strategies were considered–a proportional-integral-derivative (PID)-based feedback control strategy and a feedforward-augmented feedback control strategy. Dynamic simulation results show that both the strategies result in unacceptable overshoot/undershoot and a long settling time. To improve the control system performance, a linear model predictive controller (LMPC) is designed. In summary, the overall results illustrate how optimizing the operation and control of carbon capture systems can have a significant impact on the extent and the rate at which commercial-scale capture processes will be scaled-up, deployed, and used in the years to come.« less

Sum frequency generation and solid-state NMR study of the structure, orientation, and dynamics of polystyrene-adsorbed peptides

PubMed Central

Weidner, Tobias; Breen, Nicholas F.; Li, Kun; Drobny, Gary P.; Castner, David G.

2010-01-01

The power of combining sum frequency generation (SFG) vibrational spectroscopy and solid-state nuclear magnetic resonance (ssNMR) spectroscopy to quantify, with site specificity and atomic resolution, the orientation and dynamics of side chains in synthetic model peptides adsorbed onto polystyrene (PS) surfaces is demonstrated in this study. Although isotopic labeling has long been used in ssNMR studies to site-specifically probe the structure and dynamics of biomolecules, the potential of SFG to probe side chain orientation in isotopically labeled surface-adsorbed peptides and proteins remains largely unexplored. The 14 amino acid leucine-lysine peptide studied in this work is known to form an α-helical secondary structure at liquid-solid interfaces. Selective, individual deuteration of the isopropyl group in each leucine residue was used to probe the orientation and dynamics of each individual leucine side chain of LKα14 adsorbed onto PS. The selective isotopic labeling methods allowed SFG analysis to determine the orientations of individual side chains in adsorbed peptides. Side chain dynamics were obtained by fitting the deuterium ssNMR line shape to specific motional models. Through the combined use of SFG and ssNMR, the dynamic trends observed for individual side chains by ssNMR have been correlated with side chain orientation relative to the PS surface as determined by SFG. This combination provides a more complete and quantitative picture of the structure, orientation, and dynamics of these surface-adsorbed peptides than could be obtained if either technique were used separately. PMID:20628016

Lunar geophysics, geodesy, and dynamics

NASA Technical Reports Server (NTRS)

Williams, J. G.; Dickey, J. O.

2002-01-01

Experience with the dynamics and data analyses for earth and moon reveals both similarities and differences. Analysis of Lunar Laser Ranging (LLR) data provides information on the lunar orbit, rotation, solid-body tides, and retroreflector locations.

Dynamics, thermodynamics and structure of liquids and supercritical fluids: crossover at the Frenkel line

NASA Astrophysics Data System (ADS)

Fomin, Yu D.; Ryzhov, V. N.; Tsiok, E. N.; Proctor, J. E.; Prescher, C.; Prakapenka, V. B.; Trachenko, K.; Brazhkin, V. V.

2018-04-01

We review recent work aimed at understanding dynamical and thermodynamic properties of liquids and supercritical fluids. The focus of our discussion is on solid-like transverse collective modes, whose evolution in the supercritical fluids enables one to discuss the main properties of the Frenkel line separating rigid liquid-like and non-rigid gas-like supercritical states. We subsequently present recent experimental evidence of the Frenkel line showing that structural and dynamical crossovers are seen at a pressure and temperature corresponding to the line as predicted by theory and modelling. Finally, we link dynamical and thermodynamic properties of liquids and supercritical fluids by the new calculation of liquid energy governed by the evolution of solid-like transverse modes. The disappearance of those modes at high temperature results in the observed decrease of heat capacity.

Advanced development of BEM for elastic and inelastic dynamic analysis of solids

NASA Technical Reports Server (NTRS)

Banerjee, P. K.; Ahmad, S.; Wang, H. C.

1989-01-01

Direct Boundary Element formulations and their numerical implementation for periodic and transient elastic as well as inelastic transient dynamic analyses of two-dimensional, axisymmetric and three-dimensional solids are presented. The inelastic formulation is based on an initial stress approach and is the first of its kind in the field of Boundary Element Methods. This formulation employs the Navier-Cauchy equation of motion, Graffi's dynamic reciprocal theorem, Stokes' fundamental solution, and the divergence theorem, together with kinematical and constitutive equations to obtain the pertinent integral equations of the problem in the time domain within the context of the small displacement theory of elastoplasticity. The dynamic (periodic, transient as well as nonlinear transient) formulations have been applied to a range of problems. The numerical formulations presented here are included in the BEST3D and GPBEST systems.

Hybrid Discrete Element - Finite Element Simulation for Railway Bridge-Track Interaction

NASA Astrophysics Data System (ADS)

Kaewunruen, S.; Mirza, O.

2017-10-01

At the transition zone or sometimes called ‘bridge end’ or ‘bridge approach’, the stiffness difference between plain track and track over bridge often causes aggravated impact loading due to uneven train movement onto the area. The differential track settlement over the transition has been a classical problem in railway networks, especially for the aging rail infrastructures around the world. This problem is also additionally worsened by the fact that the construction practice over the area is difficult, resulting in a poor compaction of formation and subgrade. This paper presents an advanced hybrid simulation using coupled discrete elements and finite elements to investigate dynamic interaction at the transition zone. The goal is to evaluate the dynamic stresses and to better understand the impact dynamics redistribution at the bridge end. An existing bridge ‘Salt Pan Creek Railway Bridge’, located between Revesby and Kingsgrove, has been chosen for detailed investigation. The Salt Pan Bridge currently demonstrates crushing of the ballast causing significant deformation and damage. Thus, it’s imperative to assess the behaviours of the ballast under dynamic loads. This can be achieved by modelling the nonlinear interactions between the steel rail and sleeper, and sleeper to ballast. The continuum solid elements of track components have been modelled using finite element approach, while the granular media (i.e. ballast) have been simulated by discrete element method. The hybrid DE/FE model demonstrates that ballast experiences significant stresses at the contacts between the sleeper and concrete section. These overburden stress exists in the regions below the outer rails, identify fouling and permanent deformation of the ballast.

Lipid diffusion in the distal and proximal leaflets of supported lipid bilayer membranes studied by single particle tracking

NASA Astrophysics Data System (ADS)

Schoch, Rafael L.; Barel, Itay; Brown, Frank L. H.; Haran, Gilad

2018-03-01

Supported lipid bilayers (SLBs) have been studied extensively as simple but powerful models for cellular membranes. Yet, potential differences in the dynamics of the two leaflets of a SLB remain poorly understood. Here, using single particle tracking, we obtain a detailed picture of bilayer dynamics. We observe two clearly separate diffusing populations, fast and slow, that we associate with motion in the distal and proximal leaflets of the SLB, respectively, based on fluorescence quenching experiments. We estimate diffusion coefficients using standard techniques as well as a new method based on the blur of images due to motion. Fitting the observed diffusion coefficients to a two-leaflet membrane hydrodynamic model allows for the simultaneous determination of the intermonolayer friction coefficient and the substrate-membrane friction coefficient, without any prior assumptions on the strengths of the relevant interactions. Remarkably, our calculations suggest that the viscosity of the interfacial water confined between the membrane and the substrate is elevated by ˜104 as compared to bulk water. Using hidden Markov model analysis, we then obtain insight into the transbilayer movement of lipids. We find that lipid flip-flop dynamics are very fast, with half times in the range of seconds. Importantly, we find little evidence for membrane defect mediated lipid flip-flop for SLBs at temperatures well above the solid-to-liquid transition, though defects seem to be involved when the SLBs are cooled down. Our work thus shows that the combination of single particle tracking and advanced hydrodynamic modeling provides a powerful means to obtain insight into membrane dynamics.

Density of states and dynamical crossover in a dense fluid revealed by exponential mode analysis of the velocity autocorrelation function

NASA Astrophysics Data System (ADS)

Bellissima, S.; Neumann, M.; Guarini, E.; Bafile, U.; Barocchi, F.

2017-01-01

Extending a preceding study of the velocity autocorrelation function (VAF) in a simulated Lennard-Jones fluid [Phys. Rev. E 92, 042166 (2015), 10.1103/PhysRevE.92.042166] to cover higher-density and lower-temperature states, we show that the recently demonstrated multiexponential expansion method allows for a full account and understanding of the basic dynamical processes encompassed by a fundamental quantity as the VAF. In particular, besides obtaining evidence of a persisting long-time tail, we assign specific and unambiguous physical meanings to groups of exponential modes related to the longitudinal and transverse collective dynamics, respectively. We have made this possible by consistently introducing the interpretation of the VAF frequency spectrum as a global density of states in fluids, generalizing a solid-state concept, and by giving to specific spectral components, obtained through the VAF exponential expansion, the corresponding meaning of partial densities of states relative to specific dynamical processes. The clear identification of a high-frequency oscillation of the VAF with the near-top excitation frequency in the dispersion curve of acoustic waves is a neat example of the power of the method. As for the transverse mode contribution, its analysis turns out to be particularly important, because the multiexponential expansion reveals a transition marking the onset of propagating excitations when the density is increased beyond a threshold value. While this finding agrees with the recent literature debating the issue of dynamical crossover boundaries, such as the one identified with the Frenkel line, we can add detailed information on the modes involved in this specific process in the domains of both time and frequency. This will help obtain a still missing full account of transverse dynamics, in both its nonpropagating and propagating aspects which are linked through dynamical transitions depending on both the thermodynamic states and the excitation wave vectors.

Solid State Division progress report, September 30, 1981

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

Not Available

1982-04-01

Progress made during the 19 months from March 1, 1980, through September 30, 1981, is reported in the following areas: theoretical solid state physics (surfaces, electronic and magnetic properties, particle-solid interactions, and laser annealing); surface and near-surface properties of solids (plasma materials interactions, ion-solid interactions, pulsed laser annealing, and semiconductor physics and photovoltaic conversion); defects in solids (radiation effects, fracture, and defects and impurities in insulating crystals); transport properties of solids (fast-ion conductors, superconductivity, and physical properties of insulating materials); neutron scattering (small-angle scattering, lattice dynamics, and magnetic properties); crystal growth and characterization (nuclear waste forms, ferroelectric mateirals, high-temperature materials,more » and special materials); and isotope research materials. Publications and papers are listed. (WHK)« less

Lubrication of rigid ellipsida solids

NASA Technical Reports Server (NTRS)

Hamrock, B. J.; Dowson, D.

1982-01-01

The influence of geometry on the isothermal hydrodynamic film separating two rigid solids was investigated. The minimum film thickness is derived for fully flooded conjunctions by using the Reynolds boundary conditions. It was found that the minimum film thickness had the same speed, viscosity, and load dependence as Kapitza' classical solution. However, the incorporation of Reynolds boundary conditions resulted in an additional geometry effect. Solutions using the parabolic film approximation are compared by using the exact expression for the film in the analysis. Contour plots are known that indicate in detail the pressure developed between the solids.

Solid/FEM integration at SNLA

NASA Technical Reports Server (NTRS)

Chavez, Patrick F.

1987-01-01

The effort at Sandia National Labs. on the methodologies and techniques being used to generate strict hexahedral finite element meshes from a solid model is described. The functionality of the modeler is used to decompose the solid into a set of nonintersecting meshable finite element primitives. The description of the decomposition is exported, via a Boundary Representative format, to the meshing program which uses the information for complete finite element model specification. Particular features of the program are discussed in some detail along with future plans for development which includes automation of the decomposition using artificial intelligence techniques.

Detailed energy distributions in laser-produced plasmas of solid gold and foam gold planar targets

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

Dong, Yunsong; Department of Engineering Physics, Tsinghua University, Beijing 100084; Zhang, Lu

Foam gold was proposed to increase the laser to x-ray conversion efficiency due to its important applications. To understand the mechanism of x-ray enhancement, the detailed energy distributions and plasma profiles for laser-irradiated solid gold and foam gold targets were studied comparatively by hydrodynamic simulations using the code Multi-1D. It is confirmed that the radiation heat wave is subsonic for the normal solid gold target, while supersonic for the foam gold target. The shock wave, which is behind the supersonic radiation heat wave for the foam gold target, generates a plasma temperature gradient with high temperature near the shock wavemore » front to produce an additional net outward radiation for enhancement of the x-ray emission. Much larger inward plasma velocity is also driven by the shock wave as an initial plasma velocity for the laser deposition and electron thermal conduct zone, which decreases the expanding plasma kinetic energy loss and helps to increase the x-ray radiation.« less

How Dynamic Visualization Technology Can Support Molecular Reasoning

ERIC Educational Resources Information Center

Levy, Dalit

2013-01-01

This paper reports the results of a study aimed at exploring the advantages of dynamic visualization for the development of better understanding of molecular processes. We designed a technology-enhanced curriculum module in which high school chemistry students conduct virtual experiments with dynamic molecular visualizations of solid, liquid, and…

Tenth Workshop for Computational Fluid Dynamic Applications in Rocket Propulsion, part 1

NASA Technical Reports Server (NTRS)

Williams, R. W. (Compiler)

1992-01-01

Experimental and computational fluid dynamic activities in rocket propulsion were discussed. The workshop was an open meeting of government, industry, and academia. A broad number of topics were discussed including computational fluid dynamic methodology, liquid and solid rocket propulsion, turbomachinery, combustion, heat transfer, and grid generation.

Dynamic fluctuation of proteins watched in real time

PubMed Central

Ormos, Pál

2008-01-01

The dynamic nature of protein function is a fundamental concept in the physics of proteins. Although the basic general ideas are well accepted most experimental evidence has an indirect nature. The detailed characterization of the dynamics is necessary for the understanding in detail. The dynamic fluctuations thought crucial for the function span an extremely broad time, starting from the picosecond regime. Recently, a few new experimental techniques emerged that permit the observation of dynamical phenomena directly. Notably, pulsed infrared (IR) spectroscopy has been applied with great success to observe structural changes with picosecond time resolution. Using two-dimensional-IR vibrational echo chemical exchange spectroscopy Ishikawa and co-workers [Ishikawa et al. (2008), Proc. Natl. Acad. Sci. U.S.A. 101, 14402–14407] managed to observe the transition between well defined conformational substrates of carbonmonoxy myoglobin directly. This is an important step in improving our insight into the details of protein function. PMID:19436491

Thermal conductance at the interface between crystals using equilibrium and nonequilibrium molecular dynamics

NASA Astrophysics Data System (ADS)

Merabia, Samy; Termentzidis, Konstantinos

2012-09-01

In this article, we compare the results of nonequilibrium (NEMD) and equilibrium (EMD) molecular dynamics methods to compute the thermal conductance at the interface between solids. We propose to probe the thermal conductance using equilibrium simulations measuring the decay of the thermally induced energy fluctuations of each solid. We also show that NEMD and EMD give generally speaking inconsistent results for the thermal conductance: Green-Kubo simulations probe the Landauer conductance between two solids which assumes phonons on both sides of the interface to be at equilibrium. On the other hand, we show that NEMD give access to the out-of-equilibrium interfacial conductance consistent with the interfacial flux describing phonon transport in each solid. The difference may be large and reaches typically a factor 5 for interfaces between usual semiconductors. We analyze finite size effects for the two determinations of the interfacial thermal conductance, and show that the equilibrium simulations suffer from severe size effects as compared to NEMD. We also compare the predictions of the two above-mentioned methods—EMD and NEMD—regarding the interfacial conductance of a series of mass mismatched Lennard-Jones solids. We show that the Kapitza conductance obtained with EMD can be well described using the classical diffuse mismatch model (DMM). On the other hand, NEMD simulation results are consistent with an out-of-equilibrium generalization of the acoustic mismatch model (AMM). These considerations are important in rationalizing previous results obtained using molecular dynamics, and help in pinpointing the physical scattering mechanisms taking place at atomically perfect interfaces between solids, which is a prerequisite to understand interfacial heat transfer across real interfaces.

The relationship between crystal structure and methyl and t-butyl group dynamics in van der Waals organic solids

NASA Astrophysics Data System (ADS)

Beckmann, Peter A.; Paty, Carol; Allocco, Elizabeth; Herd, Maria; Kuranz, Carolyn; Rheingold, Arnold L.

2004-03-01

We report x-ray diffractometry in a single crystal of 2-t-butyl-4-methylphenol (TMP) and low-frequency solid state nuclear magnetic resonance (NMR) proton relaxometry in a polycrystalline sample of TMP. The x-ray data show TMP to have a monoclinic, P21/c, structure with eight molecules per unit cell and two crystallographically inequivalent t-butyl group (C(CH3)3) sites. The proton spin-lattice relaxation rates were measured between 90 and 310 K at NMR frequencies of 8.50, 22.5, and 53.0 MHz. The relaxometry data is fitted with two models characterizing the dynamics of the t-butyl groups and their constituent methyl groups, both of which are consistent with the determined x-ray structure. In addition to presenting results for TMP, we review previously reported x-ray diffractometry and low-frequency NMR relaxometry in two other van der Waals solids which have a simpler structure. In both cases, a unique model for the reorientational dynamics was found. Finally, we review a similar previously reported analysis in a van der Waals solid with a very complex structure in which case fitting the NMR relaxometry requires very many parameters and serves mainly as a flag for a careful x-ray diffraction study.

Influence of forced internal air circulation on airflow distribution and heat transfer in a gas double-dynamic solid-state fermentation bioreactor.

PubMed

Chen, Hongzhang; Qin, Lanzhi; Li, Hongqiang

2014-02-01

Internal air circulation affects the temperature field distribution in a gas double-dynamic solid-state fermentation bioreactor (GDSFB). To enhance heat transfer through strengthening internal air circulation in a GDSFB, we put an air distribution plate (ADP) into the bioreactor and studied the effects of forced internal air circulation on airflow, heat transfer, and cellulase activity of Trichoderma viride L3. Results showed that ADP could help form a steady and uniform airflow distribution, and with gas-guide tubes, air reversal was formed inside the bioreactor, thus resulting in a smaller temperature difference between medium and air by enhancing convective heat transfer inside the bioreactor. Using an ADP of 5.35 % aperture ratio caused a 1 °C decrease in the average temperature difference during the solid-state fermentation process of T. viride L3. Meanwhile, the cellulase activity of T. viride L3 increased by 13.5 %. The best heat-transfer effect was attained when using an ADP of 5.35 % aperture ratio and setting the fan power to 125 V (4.81 W) in the gas double-dynamic solid-state fermentation (GDSF) process. An option of suitable aperture ratio and fan power may be conducive to ADPs' industrial amplification.

A hot tip: imaging phenomena using in situ multi-stimulus probes at high temperatures

NASA Astrophysics Data System (ADS)

Nonnenmann, Stephen S.

2016-02-01

Accurate high temperature characterization of materials remains a critical challenge to the continued advancement of various important energy, nuclear, electronic, and aerospace applications. Future experimental studies must assist these communities to progress past empiricism and derive deliberate, predictable designs of material classes functioning within active, extreme environments. Successful realization of systems ranging from fuel cells and batteries to electromechanical nanogenerators and turbines requires a dynamic understanding of the excitation, surface-mediated, and charge transfer phenomena which occur at heterophase interfaces (i.e. vapor-solid, liquid-solid, solid-solid) and impact overall performance. Advancing these frontiers therefore necessitates in situ (operando) characterization methods capable of resolving, both spatially and functionally, the coherence between these complex, collective excitations, and their respective response dynamics, through studies within the operating regime. This review highlights recent developments in scanning probe microscopy in performing in situ imaging at high elevated temperatures. The influence of and evolution from vacuum-based electron and tunneling microscopy are briefly summarized and discussed. The scope includes the use of high temperature imaging to directly observe critical phase transition, electronic, and electrochemical behavior under dynamic temperature settings, thus providing key physical parameters. Finally, both challenges and directions in combined instrumentation are proposed and discussed towards the end.