Modal Contributions to Heat Conduction across Crystalline and Amorphous Si/Ge Interfaces

NASA Astrophysics Data System (ADS)

Gordiz, Kiarash; Henry, Asegun

Until now, our entire understanding of interfacial heat transfer has been based on the phonon gas model and Landauer formalism. Based on this framework, it is difficult to offer any intuition on heat transfer between two solid materials if one side of the interface is an amorphous structure. Here, using the interface conductance modal analysis (ICMA) method, we investigate the modal contributions to thermal interface conductance (TIC) through crystalline (c) and amorphous (a) Si/Ge interfaces. It is revealed that around 15% of the conductance through the cSi/cGe interface arises from less than 0.1% of the modes of vibration in the structure that exist between 12-13THz and because of their large eigenvectors around the interface are classified as interfacial modes. Correlation maps show that these interfacial modes exhibit strong correlations with all the other modes. The physics behind this strong coupling ability is studied by calculating the mode-level harmonic and anharmonic energy distribution among all the atoms in the system. It is found that these interfacial modes are enabled by the large degree of anharmonicity near the interface, which is higher than the bulk and ultimately allows this small group of modes to couple to other modes of vibration. In addition, unlike the cSi/cGe, correlation maps for aSi/cGe, cSi/aGe, and aSi/aGe interfaces show that the majority of contributions to TIC arise from auto-correlations instead of cross-correlations. The provided analysis sheds light on the nature of localized vibrations at interfaces and can be enlightening for other investigations of localization.

An immersed-boundary method for flow–structure interaction in biological systems with application to phonation

PubMed Central

Luo, Haoxiang; Mittal, Rajat; Zheng, Xudong; Bielamowicz, Steven A.; Walsh, Raymond J.; Hahn, James K.

2008-01-01

A new numerical approach for modeling a class of flow–structure interaction problems typically encountered in biological systems is presented. In this approach, a previously developed, sharp-interface, immersed-boundary method for incompressible flows is used to model the fluid flow and a new, sharp-interface Cartesian grid, immersed boundary method is devised to solve the equations of linear viscoelasticity that governs the solid. The two solvers are coupled to model flow–structure interaction. This coupled solver has the advantage of simple grid generation and efficient computation on simple, single-block structured grids. The accuracy of the solid-mechanics solver is examined by applying it to a canonical problem. The solution methodology is then applied to the problem of laryngeal aerodynamics and vocal fold vibration during human phonation. This includes a three-dimensional eigen analysis for a multi-layered vocal fold prototype as well as two-dimensional, flow-induced vocal fold vibration in a modeled larynx. Several salient features of the aerodynamics as well as vocal-fold dynamics are presented. PMID:19936017

Role of fluttering dislocations in the thermal interface resistance between a silicon crystal and plastic solid 4He

NASA Astrophysics Data System (ADS)

Amrit, Jay; Ramiere, Aymeric; Volz, Sebastian

2018-01-01

A quantum solid (solid 4He) in contact with a classical solid defines a new class of interfaces. In addition to its quantum nature, solid 4He is indeed a very plastic medium. We examine the thermal interface resistance upon solidification of superfluid 4He in contact with a silicon crystal surface (111) and show that dislocations play a crucial role in the thermal interface transport. The growth of solid 4He and the measurements are conducted at the minimum of the melting curve of helium (0.778 K and ˜25 bar ). The results display a first-order transition in the Kapitza resistance from a value of RK ,L=(80 ±8 ) c m2K /W at a pressure of 24.5 bar to a value of RK ,S=(41.7 ±8 ) c m2K /W after the formation of solid helium at ˜25.2 bar . The drop in RK ,S is only of a factor of ˜2 , although transverse phonon modes in solid 4He now participate in heat transmission at the interface. We provide an explanation for the measured RK ,S by considering the interaction of thermal phonons with vibrating dislocations in solid 4He. We demonstrate that this mechanism, also called fluttering, induces a thermal resistance RF l∝NdT-6 , where T is the temperature and Nd is the density of dislocations. We estimate that for dislocation densities on the order of ˜107c m-2 , RF l predominates over the boundary resistance RK ,S. These fundamental findings shed light on the role of dislocations and provide a quantitative explanation for previous experiments which showed no measurable change in the Kapitza resistance between Cu and superfluid 4He upon solidification of the latter. This demonstrates the possibility of using dislocations as an additional means to tailor thermal resistances at interfaces, formed especially with a plastic material.

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.

Designing an in-situ ultrasonic nondestructive evaluation system for ultrasonic additive manufacturing

NASA Astrophysics Data System (ADS)

Nadimpalli, Venkata K.; Nagy, Peter B.

2018-04-01

Ultrasonic Additive Manufacturing (UAM) is a solid-state layer by layer manufacturing process that utilizes vibration induced plastic deformation to form a metallurgical bond between a thin layer and an existing base structure. Due to the vibration based bonding mechanism, the quality of components at each layer depends on the geometry of the structure. In-situ monitoring during and between UAM manufacturing steps offers the potential for closed-loop control to optimize process parameters and to repair existing defects. One interface that is most prone to delamination is the base/build interface and often UAM component height and quality are limited by failure at the base/build interface. Low manufacturing temperatures and favorable orientation of typical interface defects in UAM make ultrasonic NDE an attractive candidate for online monitoring. Two approaches for in-situ NDE are discussed and the design of the monitoring system optimized so that the quality of UAM components is not affected by the addition of the NDE setup. Preliminary results from in-situ ultrasonic NDE indicate the potential to be utilized for online qualification, closed-loop control and offline certification of UAM components.

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.

Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101 \\xAF 0) interface from a high-dimensional neural network potential

NASA Astrophysics Data System (ADS)

Quaranta, Vanessa; Hellström, Matti; Behler, Jörg; Kullgren, Jolla; Mitev, Pavlin D.; Hermansson, Kersti

2018-06-01

Unraveling the atomistic details of solid/liquid interfaces, e.g., by means of vibrational spectroscopy, is of vital importance in numerous applications, from electrochemistry to heterogeneous catalysis. Water-oxide interfaces represent a formidable challenge because a large variety of molecular and dissociated water species are present at the surface. Here, we present a comprehensive theoretical analysis of the anharmonic OH stretching vibrations at the water/ZnO(101 ¯ 0) interface as a prototypical case. Molecular dynamics simulations employing a reactive high-dimensional neural network potential based on density functional theory calculations have been used to sample the interfacial structures. In the second step, one-dimensional potential energy curves have been generated for a large number of configurations to solve the nuclear Schrödinger equation. We find that (i) the ZnO surface gives rise to OH frequency shifts up to a distance of about 4 Å from the surface; (ii) the spectrum contains a number of overlapping signals arising from different chemical species, with the frequencies decreasing in the order ν(adsorbed hydroxide) > ν(non-adsorbed water) > ν(surface hydroxide) > ν(adsorbed water); (iii) stretching frequencies are strongly influenced by the hydrogen bond pattern of these interfacial species. Finally, we have been able to identify substantial correlations between the stretching frequencies and hydrogen bond lengths for all species.

The influence of the carbonate species on LiNi0.8Co0.15Al0.05O2 surfaces for all-solid-state lithium ion battery performance

NASA Astrophysics Data System (ADS)

Visbal, Heidy; Fujiki, Satoshi; Aihara, Yuichi; Watanabe, Taku; Park, Youngsin; Doo, Seokgwang

2014-12-01

The influence of selected carbonate species on LiNi0.8Co0.15Al0.05O2 (NCA) surface for all-solid-state lithium-ion battery (ASSB) with a sulfide based solid electrolyte was studied for its electrochemical properties, structural stabilities, and surface characteristics. The rated discharge performance improved with the reduction of the carbonate concentration on the NCA surface due to the decrease of the interface resistance. The species and coordination of the adsorbed carbonates on the NCA surface were analyzed by diffuse reflectance Fourier transformed infrared (DRIFT) spectroscopy. The coordination of the adsorbed carbonate anion was determined based on the degree of splitting of the ν3(CO) stretching vibrations. It is found that the surface carbonate species exists in an unidentate coordination on the surface. They react with the sulfide electrolyte to form an irreversible passivation layer. This layer obstructs the charge transfer process at the cathode/electrolyte interface, and results in the rise of the interface resistance and drop of the rated discharge capability.

Quantum State-Resolved Reactive and Inelastic Scattering at Gas-Liquid and Gas-Solid Interfaces

NASA Astrophysics Data System (ADS)

Grütter, Monika; Nelson, Daniel J.; Nesbitt, David J.

2012-06-01

Quantum state-resolved reactive and inelastic scattering at gas-liquid and gas-solid interfaces has become a research field of considerable interest in recent years. The collision and reaction dynamics of internally cold gas beams from liquid or solid surfaces is governed by two main processes, impulsive scattering (IS), where the incident particles scatter in a few-collisions environment from the surface, and trapping-desorption (TD), where full equilibration to the surface temperature (T{TD}≈ T{s}) occurs prior to the particles' return to the gas phase. Impulsive scattering events, on the other hand, result in significant rotational, and to a lesser extent vibrational, excitation of the scattered molecules, which can be well-described by a Boltzmann-distribution at a temperature (T{IS}>>T{s}). The quantum-state resolved detection used here allows the disentanglement of the rotational, vibrational, and translational degrees of freedom of the scattered molecules. The two examples discussed are (i) reactive scattering of monoatomic fluorine from room-temperature ionic liquids (RTILs) and (ii) inelastic scattering of benzene from a heated (˜500 K) gold surface. In the former experiment, rovibrational states of the nascent HF beam are detected using direct infrared absorption spectroscopy, and in the latter, a resonace-enhanced multi-photon-ionization (REMPI) scheme is employed in combination with a velocity-map imaging (VMI) device, which allows the detection of different vibrational states of benzene excited during the scattering process. M. E. Saecker, S. T. Govoni, D. V. Kowalski, M. E. King and G. M. Nathanson Science 252, 1421, 1991. A. M. Zolot, W. W. Harper, B. G. Perkins, P. J. Dagdigian and D. J. Nesbitt J. Chem. Phys 125, 021101, 2006. J. R. Roscioli and D. J. Nesbitt Faraday Disc. 150, 471, 2011.

Sum Frequency Generation Vibrational Spectroscopy Studies on ModelPeptide Adsorption at the Hydrophobic Solid-Water and HydrophilicSolid-Water Interfaces

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

York, Roger L.

2007-01-01

Sum frequency generation (SFG) vibrational spectroscopy has been used to study the interfacial structure of several polypeptides and amino acids adsorbed to hydrophobic and hydrophilic surfaces under a variety of experimental conditions. Peptide sequence, peptide chain length, peptide hydrophobicity, peptide side-chain type, surface hydrophobicity, and solution ionic strength all affect an adsorbed peptide's interfacial structure. Herein, it is demonstrated that with the choice of simple, model peptides and amino acids, surface specific SFG vibrational spectroscopy can be a powerful tool to elucidate the interfacial structure of these adsorbates. Herein, four experiments are described. In one, a series of isosequential amphiphilicmore » peptides are synthesized and studied when adsorbed to both hydrophobic and hydrophilic surfaces. On hydrophobic surfaces of deuterated polystyrene, it was determined that the hydrophobic part of the peptide is ordered at the solid-liquid interface, while the hydrophilic part of the peptide appears to have a random orientation at this interface. On a hydrophilic surface of silica, it was determined that an ordered peptide was only observed if a peptide had stable secondary structure in solution. In another experiment, the interfacial structure of a model amphiphilic peptide was studied as a function of the ionic strength of the solution, a parameter that could change the peptide's secondary structure in solution. It was determined that on a hydrophobic surface, the peptide's interfacial structure was independent of its structure in solution. This was in contrast to the adsorbed structure on a hydrophilic surface, where the peptide's interfacial structure showed a strong dependence on its solution secondary structure. In a third experiment, the SFG spectra of lysine and proline amino acids on both hydrophobic and hydrophilic surfaces were obtained by using a different experimental geometry that increases the SFG signal. Upon comparison of these spectra to the SFG spectra of interfacial polylysine and polyproline it was determined that the interfacial structure of a peptide is strongly dependent on its chain length. Lastly, SFG spectroscopy has been extended to the Amide I vibrational mode of a peptide (which is sensitive to peptide secondary structure) by building a new optical parametric amplifier based on lithium thioindate. Evidence is presented that suggests that the interfacial secondary structure of a peptide can be perturbed by a surface.« less

Deducing 2D Crystal Structure at the Solid/Liquid Interface with Atomic Resolution by Combined STM and SFG Study

NASA Astrophysics Data System (ADS)

McClelland, Arthur; Ahn, Seokhoon; Matzger, Adam J.; Chen, Zhan

2009-03-01

Supplemented by computed models, Scanning Tunneling Microscopy (STM) can provide detailed structure of 2D crystals formed at the liquid/solid interface with atomic resolution. However, some structural information such as functional group orientations in such 2D crystals needs to be tested experimentally to ensure the accuracy of the deduced structures. Due to the limited sensitivity, many other experimental techniques such as Raman and infrared spectroscopy have not been allowed to provide such structural information of 2D crystals. Here we showed that Sum Frequency Generation Vibrational Spectroscopy (SFG) can measure average orientation of functional groups in such 2D crystals, or physisorbed monolayers, providing key experimental data to aid in the modeling and interpretation of the STM images. The usefulness of combining these two techniques is demonstrated with a phthalate diesters monolayer formed at the 1-phenyloctane/ highly oriented pyrolytic graphite (HOPG) interface. The spatial orientation of the ester C=O of the monolayer was successfully determined using SFG.

Physics behind the oscillation of pressure tensor autocorrelation function for nanocolloidal dispersions.

PubMed

Wang, Tao; Wang, Xinwei; Luo, Zhongyang; Cen, Kefa

2008-08-01

In this work, extensive equilibrium molecular dynamics simulations are conducted to explore the physics behind the oscillation of pressure tensor autocorrelation function (PTACF) for nanocolloidal dispersions, which leads to strong instability in viscosity calculation. By reducing the particle size and density, we find the intensity of the oscillation decreases while the frequency of the oscillation becomes higher. Careful analysis of the relationship between the oscillation and nanoparticle characteristics reveals that the stress wave scattering/reflection at the particle-liquid interface plays a critical role in PTACF oscillation while the Brownian motion/vibration of solid particles has little effect. Our modeling proves that it is practical to eliminate the PTACF oscillation through suppressing the acoustic mismatch at the solid-liquid interface by designing special nanoparticle materials. It is also found when the particle size is comparable with the wavelength of the stress wave, diffraction of stress wave happens at the interface. Such effect substantially reduces the PTACF oscillation and improves the stability of viscosity calculation.

A coupled sharp-interface immersed boundary-finite-element method for flow-structure interaction with application to human phonation.

PubMed

Zheng, X; Xue, Q; Mittal, R; Beilamowicz, S

2010-11-01

A new flow-structure interaction method is presented, which couples a sharp-interface immersed boundary method flow solver with a finite-element method based solid dynamics solver. The coupled method provides robust and high-fidelity solution for complex flow-structure interaction (FSI) problems such as those involving three-dimensional flow and viscoelastic solids. The FSI solver is used to simulate flow-induced vibrations of the vocal folds during phonation. Both two- and three-dimensional models have been examined and qualitative, as well as quantitative comparisons, have been made with established results in order to validate the solver. The solver is used to study the onset of phonation in a two-dimensional laryngeal model and the dynamics of the glottal jet in a three-dimensional model and results from these studies are also presented.

Giant slip lengths of a simple fluid at vibrating solid interfaces

NASA Astrophysics Data System (ADS)

Drezet, Aurélien; Siria, Alessandro; Huant, Serge; Chevrier, Joël

2010-04-01

It has been shown recently [A. Siria, A. Drezet, F. Marchi, F. Comin, S. Huant, and J. Chevrier, Phys. Rev. Lett. 102, 254503 (2009)] that in the plane-plane configuration, a mechanical resonator vibrating close to a rigid wall in a simple fluid can be overdamped to a frozen regime. Here, by solving analytically the Navier-Stokes equations with partial slip boundary conditions at the solid-fluid interface, we develop a theoretical approach justifying and extending these earlier findings. We show in particular that in the perfect-slip regime, the abovementioned results are, in the plane-plane configuration, very general and robust with respect to lever geometry considerations. We compare the results to those obtained previously for the sphere moving perpendicularly and close to a plane in a simple fluid and discuss in more details the differences concerning the dependence of the friction forces with the gap distance separating the moving object (i.e., plane or sphere) from the fixed plane. We show that the plane-plane geometry is more sensitive than the sphere-plane geometry for the measurement of slippage coefficients. Finally, we show that the submicron fluidic effect reported in the reference above, and discussed further in the present work, can have dramatic implications in the design of nanoelectromechanical systems.

Giant slip lengths of a simple fluid at vibrating solid interfaces.

PubMed

Drezet, Aurélien; Siria, Alessandro; Huant, Serge; Chevrier, Joël

2010-04-01

It has been shown recently [A. Siria, A. Drezet, F. Marchi, F. Comin, S. Huant, and J. Chevrier, Phys. Rev. Lett. 102, 254503 (2009)] that in the plane-plane configuration, a mechanical resonator vibrating close to a rigid wall in a simple fluid can be overdamped to a frozen regime. Here, by solving analytically the Navier-Stokes equations with partial slip boundary conditions at the solid-fluid interface, we develop a theoretical approach justifying and extending these earlier findings. We show in particular that in the perfect-slip regime, the abovementioned results are, in the plane-plane configuration, very general and robust with respect to lever geometry considerations. We compare the results to those obtained previously for the sphere moving perpendicularly and close to a plane in a simple fluid and discuss in more details the differences concerning the dependence of the friction forces with the gap distance separating the moving object (i.e., plane or sphere) from the fixed plane. We show that the plane-plane geometry is more sensitive than the sphere-plane geometry for the measurement of slippage coefficients. Finally, we show that the submicron fluidic effect reported in the reference above, and discussed further in the present work, can have dramatic implications in the design of nanoelectromechanical systems.

Dancing drops over vibrating substrates

NASA Astrophysics Data System (ADS)

Borcia, Rodica; Borcia, Ion Dan; Helbig, Markus; Meier, Martin; Egbers, Christoph; Bestehorn, Michael

2017-04-01

We study the motion of a liquid drop on a solid plate simultaneously submitted to horizontal and vertical harmonic vibrations. The investigation is done via a phase field model earlier developed for describing static and dynamic contact angles. The density field is nearly constant in every bulk region (ρ = 1 in the liquid phase, ρ ≈ 0 in the vapor phase) and varies continuously from one phase to the other with a rapid but smooth variation across the interfaces. Complicated explicit boundary conditions along the interface are avoided and captured implicitly by gradient terms of ρ in the hydrodynamic basic equations. The contact angle θ is controlled through the density at the solid substrate ρ S , a free parameter varying between 0 and 1 [R. Borcia, I.D. Borcia, M. Bestehorn, Phys. Rev. E 78, 066307 (2008)]. We emphasize the swaying and the spreading modes, earlier theoretically identified by Benilov and Billingham via a shallow-water model for drops climbing uphill along an inclined plane oscillating vertically [E.S. Benilov, J. Billingham, J. Fluid Mech. 674, 93 (2011)]. The numerical phase field simulations will be completed by experiments. Some ways to prevent the release of the dancing drops along a hydrophobic surface into the gas atmosphere are also discussed in this paper.

Heat-transport mechanisms in molecular building blocks of inorganic/organic hybrid superlattices

NASA Astrophysics Data System (ADS)

Giri, Ashutosh; Niemelä, Janne-Petteri; Tynell, Tommi; Gaskins, John T.; Donovan, Brian F.; Karppinen, Maarit; Hopkins, Patrick E.

2016-03-01

Nanomaterial interfaces and concomitant thermal resistances are generally considered as atomic-scale planes that scatter the fundamental energy carriers. Given that the nanoscale structural and chemical properties of solid interfaces can strongly influence this thermal boundary conductance, the ballistic and diffusive nature of phonon transport along with the corresponding phonon wavelengths can affect how energy is scattered and transmitted across an interfacial region between two materials. In hybrid composites composed of atomic layer building blocks of inorganic and organic constituents, the varying interaction between the phononic spectrum in the inorganic crystals and vibronic modes in the molecular films can provide a new avenue to manipulate the energy exchange between the fundamental vibrational energy carriers across interfaces. Here, we systematically study the heat transfer mechanisms in hybrid superlattices of atomic- and molecular-layer-grown zinc oxide and hydroquinone with varying thicknesses of the inorganic and organic layers in the superlattices. We demonstrate ballistic energy transfer of phonons in the zinc oxide that is limited by scattering at the zinc oxide/hydroquinone interface for superlattices with a single monolayer of hydroquinone separating the thicker inorganic layers. The concomitant thermal boundary conductance across the zinc oxide interfacial region approaches the maximal thermal boundary conductance of a zinc oxide phonon flux, indicative of the contribution of long wavelength vibrations across the aromatic molecular monolayers in transmitting energy across the interface. This transmission of energy across the molecular interface decreases considerably as the thickness of the organic layers are increased.

A dynamic pressure view cell for acoustic stimulation of fluids--Micro-bubble generation and fluid movement in porous media.

PubMed

Stewart, Robert A; Shaw, J M

2015-09-01

The development and baseline operation of an acoustic view cell for observing fluids, and fluid-fluid and fluid-solid interfaces in porous media over the frequency range of 10-5000 Hz is described. This range includes the industrially relevant frequency range 500-5000 Hz that is not covered by existing devices. Pressure waveforms of arbitrary shape are generated in a 17.46 mm ID by 200 mm and 690.5 mm long glass tubes at flow rates up to 200 ml/min using a syringe pump. Peak-to-peak amplitudes exceeding 80 kPa are readily realized at frequencies from 10 to 5000 Hz in bubble free fluids when actuated with 20 Vpp as exemplified using castor oil. At resonant frequencies, peak-to-peak pressure amplitudes exceeding 500 kPa were obtained (castor oil at 2100 Hz when actuated with 20 Vpp). Impacts of vibration on macroscopic liquid-liquid and liquid-vapour interfaces and interface movement are illustrated. Pressure wave transmission and attenuation in a fluid saturated porous medium, randomly packed 250-330 μm spherical silica beads, is also demonstrated. Attenuation differences and frequency shifts in resonant peaks are used to detect the presence and generation of dispersed micro-bubbles (<180 μm diameter), and bubbles within porous media that are not readily visualized. Envisioned applications include assessment of the impacts of vibration on reaction, mass transfer, and flow/flow pattern outcomes. This knowledge will inform laboratory and pilot scale process studies, where nuisance vibrations may affect the interpretation of process outcomes, and large scale or in situ processes in aquifers or hydrocarbon reservoirs where imposed vibration may be deployed to improve aspects of process performance. Future work will include miscible interface observation and quantitative measurements in the bulk and in porous media where the roles of micro-bubbles comprise subjects of special interest.

Caps Seal Boltholes On Vacuum-System Flanges

NASA Technical Reports Server (NTRS)

Roman, Robert F.

1993-01-01

Sealing caps devised for boltholes on vacuum-system flanges. Used in place of leak-prone gaskets, and provide solid metal-to-metal interfaces. Each sealing cap contains square-cut circular groove in which O-ring placed. Mounted on studs protruding into access ports, providing positive seal around each bolthole. Each cap mates directly with surface of flange, in solid metal-to-metal fit, with O-ring completely captured in groove. Assembly immune to misalignment, leakage caused by vibration, and creeping distortion caused by weight of port. O-ring material chosen for resistance to high temperature; with appropriate choice of material, temperature raised to as much as 315 degrees C.

Characterisation of the membrane affinity of an isoniazide peptide conjugate by tensiometry, atomic force microscopy and sum-frequency vibrational spectroscopy, using a phospholipid Langmuir monolayer model.

PubMed

Hill, Katalin; Pénzes, Csanád Botond; Schnöller, Donát; Horváti, Kata; Bosze, Szilvia; Hudecz, Ferenc; Keszthelyi, Tamás; Kiss, Eva

2010-10-07

Tensiometry, sum-frequency vibrational spectroscopy, and atomic force microscopy were employed to assess the cell penetration ability of a peptide conjugate of the antituberculotic agent isoniazide. Isoniazide was conjugated to peptide (91)SEFAYGSFVRTVSLPV(106), a functional T-cell epitope of the immunodominant 16 kDa protein of Mycobacterium tuberculosis. As a simple but versatile model of the cell membrane a phospholipid Langmuir monolayer at the liquid/air interface was used. Changes induced in the structure of the phospholipid monolayer by injection of the peptide conjugate into the subphase were followed by tensiometry and sum-frequency vibrational spectroscopy. The drug penetrated lipid films were transferred to a solid support by the Langmuir-Blodgett technique, and their structures were characterized by atomic force microscopy. Peptide conjugation was found to strongly enhance the cell penetration ability of isoniazide.

Atomic density effects on temperature characteristics and thermal transport at grain boundaries through a proper bin size selection

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

Vo, Truong Quoc; Kim, BoHung, E-mail: muratbarisik@iyte.edu.tr, E-mail: bohungk@ulsan.ac.kr; Barisik, Murat, E-mail: muratbarisik@iyte.edu.tr, E-mail: bohungk@ulsan.ac.kr

2016-05-21

This study focuses on the proper characterization of temperature profiles across grain boundaries (GBs) in order to calculate the correct interfacial thermal resistance (ITR) and reveal the influence of GB geometries onto thermal transport. The solid-solid interfaces resulting from the orientation difference between the (001), (011), and (111) copper surfaces were investigated. Temperature discontinuities were observed at the boundary of grains due to the phonon mismatch, phonon backscattering, and atomic forces between dissimilar structures at the GBs. We observed that the temperature decreases gradually in the GB area rather than a sharp drop at the interface. As a result, threemore » distinct temperature gradients developed at the GB which were different than the one observed in the bulk solid. This behavior extends a couple molecular diameters into both sides of the interface where we defined a thickness at GB based on the measured temperature profiles for characterization. Results showed dependence on the selection of the bin size used to average the temperature data from the molecular dynamics system. The bin size on the order of the crystal layer spacing was found to present an accurate temperature profile through the GB. We further calculated the GB thickness of various cases by using potential energy (PE) distributions which showed agreement with direct measurements from the temperature profile and validated the proper binning. The variation of grain crystal orientation developed different molecular densities which were characterized by the average atomic surface density (ASD) definition. Our results revealed that the ASD is the primary factor affecting the structural disorders and heat transfer at the solid-solid interfaces. Using a system in which the planes are highly close-packed can enhance the probability of interactions and the degree of overlap between vibrational density of states (VDOS) of atoms forming at interfaces, leading to a reduced ITR. Thus, an accurate understanding of thermal characteristics at the GB can be formulated by selecting a proper bin size.« less

Atomic density effects on temperature characteristics and thermal transport at grain boundaries through a proper bin size selection

NASA Astrophysics Data System (ADS)

Vo, Truong Quoc; Barisik, Murat; Kim, BoHung

2016-05-01

This study focuses on the proper characterization of temperature profiles across grain boundaries (GBs) in order to calculate the correct interfacial thermal resistance (ITR) and reveal the influence of GB geometries onto thermal transport. The solid-solid interfaces resulting from the orientation difference between the (001), (011), and (111) copper surfaces were investigated. Temperature discontinuities were observed at the boundary of grains due to the phonon mismatch, phonon backscattering, and atomic forces between dissimilar structures at the GBs. We observed that the temperature decreases gradually in the GB area rather than a sharp drop at the interface. As a result, three distinct temperature gradients developed at the GB which were different than the one observed in the bulk solid. This behavior extends a couple molecular diameters into both sides of the interface where we defined a thickness at GB based on the measured temperature profiles for characterization. Results showed dependence on the selection of the bin size used to average the temperature data from the molecular dynamics system. The bin size on the order of the crystal layer spacing was found to present an accurate temperature profile through the GB. We further calculated the GB thickness of various cases by using potential energy (PE) distributions which showed agreement with direct measurements from the temperature profile and validated the proper binning. The variation of grain crystal orientation developed different molecular densities which were characterized by the average atomic surface density (ASD) definition. Our results revealed that the ASD is the primary factor affecting the structural disorders and heat transfer at the solid-solid interfaces. Using a system in which the planes are highly close-packed can enhance the probability of interactions and the degree of overlap between vibrational density of states (VDOS) of atoms forming at interfaces, leading to a reduced ITR. Thus, an accurate understanding of thermal characteristics at the GB can be formulated by selecting a proper bin size.

Continuum elastic theory for dynamics of surfaces and interfaces

NASA Astrophysics Data System (ADS)

Pykhtin, Michael V.

This thesis is divided into three parts, different by problems they deal with, but similar by underlying assumptions (crystals are treated as classical elastic anisotropic media) and methods of solving (vibrational Green's functions). (i) In the first part we compute the density of vibrational modes for a vicinal Ni(977) surface. In the spectrum we find new step induced modes which are compared with recently reported experimental data for Ni(977) surface obtained by inelastic atom scattering. (ii) In the second part we study damping of low-frequency adsorbate vibrations via resonant coupling to the substrate phonons. Our theory provides a general expression for the vibrational damping rate which can be applied to widely varying coverages and arbitrary overlayer structures. The damping rates predicted by our theory for CO on Cu(100) are in excellent quantitative agreement with available experimental data. (iii) In the third part we develop a theory for the density of vibrational modes at the surface of a thin film of one anisotropic solid an on top of the other. We compute the density of modes for a GaN film on a sapphire substrate for a wide range of wavevector and frequency, and obtain dispersion maps which contain waves trapped between the surface of the film and the interface. Two families of the trapped modes were observed: Love waves and generalized Lamb waves. We also study the effect of threading edge dislocations (majority of defects in the GaN film) on the trapped modes. At the experimental dislocation density the effect is negligible.

In Situ Potentiodynamic Analysis of the Electrolyte/Silicon Electrodes Interface Reactions - A Sum Frequency Generation Vibrational Spectroscopy Study

DOE PAGES

Horowitz, Yonatan; Han, Hui-Ling; Ross, Philip N.; ...

2015-12-11

The key factor in long-term use of batteries is the formation of an electrically insulating solid layer that allows lithium ion transport but stops further electrolyte redox reactions on the electrode surface, hence solid electrolyte interphase (SEI). In this paper, we have studied a common electrolyte, 1.0 M LiPF 6/ethylene carbonate (EC)/diethyl carbonate (DEC), reduction products on crystalline silicon (Si) electrodes in a lithium (Li) half-cell system under reaction conditions. We employed in situ sum frequency generation vibrational spectroscopy (SFG-VS) with interface sensitivity in order to probe the molecular composition of the SEI surface species under various applied potentials wheremore » electrolyte reduction is expected. We found that, with a Si(100)-hydrogen terminated wafer, a Si-ethoxy (Si-OC 2H 5) surface intermediate forms due to DEC decomposition. Our results suggest that the SEI surface composition varies depending on the termination of Si surface, i.e., the acidity of the Si surface. We provide the evidence of specific chemical composition of the SEI on the anode surface under reaction conditions. This supports an electrochemical electrolyte reduction mechanism in which the reduction of the DEC molecule to an ethoxy moiety plays a key role. Finally, these findings shed new light on the formation mechanism of SEI on Si anodes in particular and on SEI formation in general.« less

Interfacial instabilities in vibrated fluids

NASA Astrophysics Data System (ADS)

Porter, Jeff; Laverón-Simavilla, Ana; Tinao Perez-Miravete, Ignacio; Fernandez Fraile, Jose Javier

2016-07-01

Vibrations induce a range of different interfacial phenomena in fluid systems depending on the frequency and orientation of the forcing. With gravity, (large) interfaces are approximately flat and there is a qualitative difference between vertical and horizontal forcing. Sufficient vertical forcing produces subharmonic standing waves (Faraday waves) that extend over the whole interface. Horizontal forcing can excite both localized and extended interfacial phenomena. The vibrating solid boundaries act as wavemakers to excite traveling waves (or sloshing modes at low frequencies) but they also drive evanescent bulk modes whose oscillatory pressure gradient can parametrically excite subharmonic surface waves like cross-waves. Depending on the magnitude of the damping and the aspect ratio of the container, these locally generated surfaces waves may interact in the interior resulting in temporal modulation and other complex dynamics. In the case where the interface separates two fluids of different density in, for example, a rectangular container, the mass transfer due to vertical motion near the endwalls requires a counterflow in the interior region that can lead to a Kelvin-Helmholtz type instability and a ``frozen wave" pattern. In microgravity, the dominance of surface forces favors non-flat equilibrium configurations and the distinction between vertical and horizontal applied forcing can be lost. Hysteresis and multiplicity of solutions are more common, especially in non-wetting systems where disconnected (partial) volumes of fluid can be established. Furthermore, the vibrational field contributes a dynamic pressure term that competes with surface tension to select the (time averaged) shape of the surface. These new (quasi-static) surface configurations, known as vibroequilibria, can differ substantially from the hydrostatic state. There is a tendency for the interface to orient perpendicular to the vibrational axis and, in some cases, a bulge or cavity is induced that leads to splitting (fluid separation). We investigate the interaction of these prominent interfacial instabilities in the absence of gravity, concentrating on harmonically vibrated rectangular containers of fluid. We compare vibroequilibria theory with direct numerical simulations and consider the effect of surfaces waves, which can excite sloshing motion of the vibroequilibria. We systematically investigate the saddle-node bifurcation experienced by a symmetric singly connected vibroequilibria solution, for sufficiently deep containers, as forcing is increased. Beyond this instability, the fluid rapidly separates into (at least) two distinct masses. Pronounced hysteresis is associated with this transition, even in the presence of gravity. The interaction of vibroequilibria and frozen waves is investigated in two-fluid systems. Preparations for a parabolic flight experiment on fluids vibrated at high frequencies are discussed.

Continuum limit of the vibrational properties of amorphous solids.

PubMed

Mizuno, Hideyuki; Shiba, Hayato; Ikeda, Atsushi

2017-11-14

The low-frequency vibrational and low-temperature thermal properties of amorphous solids are markedly different from those of crystalline solids. This situation is counterintuitive because all solid materials are expected to behave as a homogeneous elastic body in the continuum limit, in which vibrational modes are phonons that follow the Debye law. A number of phenomenological explanations for this situation have been proposed, which assume elastic heterogeneities, soft localized vibrations, and so on. Microscopic mean-field theories have recently been developed to predict the universal non-Debye scaling law. Considering these theoretical arguments, it is absolutely necessary to directly observe the nature of the low-frequency vibrations of amorphous solids and determine the laws that such vibrations obey. Herein, we perform an extremely large-scale vibrational mode analysis of a model amorphous solid. We find that the scaling law predicted by the mean-field theory is violated at low frequency, and in the continuum limit, the vibrational modes converge to a mixture of phonon modes that follow the Debye law and soft localized modes that follow another universal non-Debye scaling law.

Continuum limit of the vibrational properties of amorphous solids

PubMed Central

Mizuno, Hideyuki; Ikeda, Atsushi

2017-01-01

The low-frequency vibrational and low-temperature thermal properties of amorphous solids are markedly different from those of crystalline solids. This situation is counterintuitive because all solid materials are expected to behave as a homogeneous elastic body in the continuum limit, in which vibrational modes are phonons that follow the Debye law. A number of phenomenological explanations for this situation have been proposed, which assume elastic heterogeneities, soft localized vibrations, and so on. Microscopic mean-field theories have recently been developed to predict the universal non-Debye scaling law. Considering these theoretical arguments, it is absolutely necessary to directly observe the nature of the low-frequency vibrations of amorphous solids and determine the laws that such vibrations obey. Herein, we perform an extremely large-scale vibrational mode analysis of a model amorphous solid. We find that the scaling law predicted by the mean-field theory is violated at low frequency, and in the continuum limit, the vibrational modes converge to a mixture of phonon modes that follow the Debye law and soft localized modes that follow another universal non-Debye scaling law. PMID:29087941

Nonlinear vibrational spectroscopy of surfactants at liquid interfaces

NASA Astrophysics Data System (ADS)

Miranda, Paulo Barbeitas

Surfactants are widely used to modify physical and chemical properties of interfaces. They play an important role in many technological problems. Surfactant monolayers are also of great scientific interest because they are two-dimensional systems that may exhibit a very rich phase transition behavior and can also be considered as a model system for biological interfaces. In this Thesis, we use a second-order nonlinear optical technique (Sum-Frequency Generation - SFG) to obtain vibrational spectra of surfactant monolayers at liquid/vapor and solid/liquid interfaces. The technique has several advantages: it is intrinsically surface-specific, can be applied to buried interfaces, has submonolayer sensitivity and is remarkably sensitive to the conformational order of surfactant monolayers. The first part of the Thesis is concerned with surfactant monolayers at the air/water interface (Langmuir films). Surface crystallization of an alcohol Langmuir film and of liquid alkanes are studied and their phase transition behaviors are found to be of different nature, although driven by similar intermolecular interactions. The effect of crystalline order of Langmuir monolayers on the interfacial water structure is also investigated. It is shown that water forms a well-ordered hydrogen-bonded network underneath an alcohol monolayer, in contrast to a fatty acid monolayer which induces a more disordered structure. In the latter case, ionization of the monolayer becomes more significant with increase of the water pH value, leading to an electric-field-induced ordering of interfacial water molecules. We also show that the orientation and conformation of fairly complicated molecules in a Langmuir monolayer can be completely mapped out using a combination of SFG and second harmonic generation (SHG). For a quantitative analysis of molecular orientation at an interface, local-field corrections must be included. The second part is a study of self-assembled surfactant monolayers at the solid/liquid interface. It is shown that the conformation of a monolayer adsorbed onto a solid substrate and immersed in a liquid is highly dependent on the monolayer surface density and on the nature of intermolecular interactions in the liquid. Fully packed monolayers are well ordered in any environment due to strong surfactant-surfactant interactions and limited liquid penetration into the monolayer. In contrast, loosely packed monolayers are very sensitive to the liquid environment. Non-polar liquids cause a mild increase in the surfactant conformational disorder. Polar liquids induce more disorder and hydrogen-bonding liquids produce highly disordered conformations due to the hydrophobic effect. When immersed in alkanes, under certain conditions the surfactant chains may become highly ordered due to their interaction with the liquid molecules (chain-chain interaction). In the case of long-chain alcohols, competition between the hydrophobic effect and chain-chain interaction is observed.

SFG and AFM Studies of Polymer Surface Monolayers

NASA Astrophysics Data System (ADS)

Somorjai, Gabor A.

2003-03-01

Sum frequency generation vibrational spectroscopy and atomic force microscopy techniques were utilized to study the structure and composition of polymer surfaces ranging from polyethylene and polypropylene to copolymers of polyurethane and polystyrene. The surface methyl groups aligned perpendicular to the surface above the glass transition temperature of polypropylene. Large side groups such as the phenyl group on polystyrene is also near the surface normal at the polymer-air interface. At the air interface hydrophobic groups are dominant on the polymer surface while at solid-water interface hydrophilic groups segregate to the surface. Minimizing surface energy is the cause of readjusting the surface composition at polymer-water interfaces as compared to polymer-air interfaces. Upon stretching the soft component of two-component polymer systems segregates to the surface and both the surface structure and the surface composition undergo reversible or irreversible changes depending on the magnitude of the stretch. Since the heart beat forces bio-polymers to stretch over 40 million times a year the molecular behavior due to stretching has important physiological consequences.

Dynamic equilibrium under vibrations of H2 liquid-vapor interface at various gravity levels

NASA Astrophysics Data System (ADS)

Gandikota, G.; Chatain, D.; Lyubimova, T.; Beysens, D.

2014-06-01

Horizontal vibration applied to the support of a simple pendulum can deviate from the equilibrium position of the pendulum to a nonvertical position. A similar phenomenon is expected when a liquid-vapor interface is subjected to strong horizontal vibration. Beyond a threshold value of vibrational velocity the interface should attain an equilibrium position at an angle to the initial horizontal position. In the present paper experimental investigation of this phenomenon is carried out in a magnetic levitation device to study the effect of the vibration parameters, gravity acceleration, and the liquid-vapor density on the interface position. The results compare well with the theoretical expression derived by Wolf [G. H. Wolf, Z. Phys. B 227, 291 (1969), 10.1007/BF01397662].

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

Zheng, Renhui; Sun, Yuanyuan; Song, Kai

Recent experimental studies have shown that the vibrational dynamics of free OH groups at the water-air interface is significantly different from that in bulk water. In this work, by performing molecular dynamics simulations and mixed quantum/classical calculations, we investigate different vibrational energy transfer pathways of free OH groups at the water-air interface. The calculated intramolecular vibrational energy transfer rate constant and the free OH bond reorientation time scale agree well with the experiment. It is also found that, due to the small intermolecular vibrational couplings, the intermolecular vibrational energy transfer pathway that is very important in bulk water plays amore » much less significant role in the vibrational energy relaxation of the free OH groups at the water-air interface.« less

Mechanism of vibrational energy dissipation of free OH groups at the air-water interface.

PubMed

Hsieh, Cho-Shuen; Campen, R Kramer; Okuno, Masanari; Backus, Ellen H G; Nagata, Yuki; Bonn, Mischa

2013-11-19

Interfaces of liquid water play a critical role in a wide variety of processes that occur in biology, a variety of technologies, and the environment. Many macroscopic observations clarify that the properties of liquid water interfaces significantly differ from those of the bulk liquid. In addition to interfacial molecular structure, knowledge of the rates and mechanisms of the relaxation of excess vibrational energy is indispensable to fully understand physical and chemical processes of water and aqueous solutions, such as chemical reaction rates and pathways, proton transfer, and hydrogen bond dynamics. Here we elucidate the rate and mechanism of vibrational energy dissipation of water molecules at the air-water interface using femtosecond two-color IR-pump/vibrational sum-frequency probe spectroscopy. Vibrational relaxation of nonhydrogen-bonded OH groups occurs at a subpicosecond timescale in a manner fundamentally different from hydrogen-bonded OH groups in bulk, through two competing mechanisms: intramolecular energy transfer and ultrafast reorientational motion that leads to free OH groups becoming hydrogen bonded. Both pathways effectively lead to the transfer of the excited vibrational modes from free to hydrogen-bonded OH groups, from which relaxation readily occurs. Of the overall relaxation rate of interfacial free OH groups at the air-H2O interface, two-thirds are accounted for by intramolecular energy transfer, whereas the remaining one-third is dominated by the reorientational motion. These findings not only shed light on vibrational energy dynamics of interfacial water, but also contribute to our understanding of the impact of structural and vibrational dynamics on the vibrational sum-frequency line shapes of aqueous interfaces.

Mechanism of vibrational energy dissipation of free OH groups at the air–water interface

PubMed Central

Hsieh, Cho-Shuen; Campen, R. Kramer; Okuno, Masanari; Backus, Ellen H. G.; Nagata, Yuki; Bonn, Mischa

2013-01-01

Interfaces of liquid water play a critical role in a wide variety of processes that occur in biology, a variety of technologies, and the environment. Many macroscopic observations clarify that the properties of liquid water interfaces significantly differ from those of the bulk liquid. In addition to interfacial molecular structure, knowledge of the rates and mechanisms of the relaxation of excess vibrational energy is indispensable to fully understand physical and chemical processes of water and aqueous solutions, such as chemical reaction rates and pathways, proton transfer, and hydrogen bond dynamics. Here we elucidate the rate and mechanism of vibrational energy dissipation of water molecules at the air–water interface using femtosecond two-color IR-pump/vibrational sum-frequency probe spectroscopy. Vibrational relaxation of nonhydrogen-bonded OH groups occurs at a subpicosecond timescale in a manner fundamentally different from hydrogen-bonded OH groups in bulk, through two competing mechanisms: intramolecular energy transfer and ultrafast reorientational motion that leads to free OH groups becoming hydrogen bonded. Both pathways effectively lead to the transfer of the excited vibrational modes from free to hydrogen-bonded OH groups, from which relaxation readily occurs. Of the overall relaxation rate of interfacial free OH groups at the air–H2O interface, two-thirds are accounted for by intramolecular energy transfer, whereas the remaining one-third is dominated by the reorientational motion. These findings not only shed light on vibrational energy dynamics of interfacial water, but also contribute to our understanding of the impact of structural and vibrational dynamics on the vibrational sum-frequency line shapes of aqueous interfaces. PMID:24191016

Surfactant Effect on the Average Flow Generation Near Curved Interface

NASA Astrophysics Data System (ADS)

Klimenko, Lyudmila; Lyubimov, Dmitry

2018-02-01

The present work is devoted to the average flow generation near curved interface with a surfactant adsorbed on the surface layer. The investigation was carried out for a liquid drop embedded in a viscous liquid with a different density. The liquid flows inside and outside the drop are generated by small amplitude and high frequency vibrations. Surfactant exchange between the drop surface and the surrounding liquid is limited by the process of adsorption-desorption. It was assumed that the surfactant is soluble in the surrounding liquid, but not soluble in the liquid drop. Surrounding liquid and the liquid in the drop are considered incompressible. Normal and shear viscous stresses balance at the interface is performed under the condition that the film thickness of the adsorbed surfactant is negligible. The problem is solved under assumption that the shape of the drop in the presence of adsorbed surfactant remains spherical symmetry. The effective boundary conditions for the tangential velocity jump and shear stress jump, describing the above generation have been obtained by matched asymptotic expansions method. The conditions under which the drop surface can be considered as a quasi-solid are determined. It is shown that in the case of the significant effect of surfactant on the surface tension, the dominant mechanism for the generation is the Schlichting mechanisms under vibrations.

Hardware interface for isolation of vibrations in flexible manipulators: Development and applications

NASA Technical Reports Server (NTRS)

Manouchehri, Davoud; Lindsay, Thomas; Ghosh, David

1994-01-01

NASA's Langley Research Center (LaRC) is addressing the problem of isolating the vibrations of the Shuttle remote manipulator system (RMS) from its end-effector and/or payload by modeling an RMS flat-floor simulator with a dynamic payload. Analysis of the model can lead to control techniques that will improve the speed, accuracy, and safety of the RMS in capturing satellites and eventually facilitate berthing with the space station. Rockwell International Corporation, also involved in vibration isolation, has developed a hardware interface unit to isolate the end-effector from the vibrations of an arm on a Shuttle robotic tile processing system (RTPS). To apply the RTPS isolation techniques to long-reach arms like the RMS, engineers have modeled the dynamics of the hardware interface unit with simulation software. By integrating the Rockwell interface model with the NASA LaRC RMS simulator model, investigators can study the use of a hardware interface to isolate dynamic payloads from the RMS. The interface unit uses both active and passive compliance and damping for vibration isolation. Thus equipped, the RMS could be used as a telemanipulator with control characteristics for capture and berthing operations. The hardware interface also has applications in industry.

Thin and flexible all-solid supercapacitor prepared from novel single wall carbon nanotubes/polyaniline thin films obtained in liquid-liquid interfaces

NASA Astrophysics Data System (ADS)

de Souza, Victor Hugo Rodrigues; Oliveira, Marcela Mohallem; Zarbin, Aldo José Gorgatti

2014-08-01

The present work describes for the first time the synthesis and characterization of single wall carbon nanotubes/polyaniline (SWNTs/PAni) nanocomposite thin films in a liquid-liquid interface, as well as the subsequent construction of a flexible all-solid supercapacitor. Different SWNTs/PAni nanocomposites were prepared by varying the ratio of SWNT to aniline, and the samples were characterized by scanning and transmission electron microscopy, Raman and UV-Vis spectroscopy, cyclic voltammetry and electrochemical impedance spectroscopy. The pseudo-capacitive behavior of the nanocomposites was evaluated by charge/discharge galvanostatic measurements. The presence of the SWNTs affected the electronic and vibrational properties of the polyaniline and also improved the pseudo-capacitive behavior of the conducting polymer. A very thin and flexible all-solid device was manufactured using two electrodes (polyethylene terephthalate-PET covered with the SWNT/PAni nanocomposite separated by a H2SO4-PVA gel electrolyte). The pseudo-capacitive behavior was characterized by a volumetric specific capacitance of approximately 76.7 F cm-3, even under mechanical deformation, indicating that this nanocomposite has considerable potential for application in new-generation energy storage devices.

Persistent Infrared Spectral Hole-Burning for Impurity Vibrational Modes in Solids.

DTIC Science & Technology

1986-09-30

infrared vibrational transitions of impurity molecules in solids. Examples include 1,2- difluoroethane in rare gas matrices, perrhenate ions in alkali...observed consists of infrared vibrational transitions of impurity molecules in solids. Examples include 1,2- difluoroethane in rare gas matrices...solids. Examples include 1,2- difluoroethane in rare gas matrices, perrhenate ions in alkali halide crystals, and most recently, cyanide and nitrite

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

Sridharan, Niyanth; Gussev, Maxim; Seibert, Rachel

Ultrasonic additive manufacturing (UAM) is a solid-state process, which uses ultrasonic vibrations at 20 kHz along with mechanized tape layering and intermittent milling operation, to build fully functional three-dimensional parts. In the literature, UAM builds made with low power (1.5 kW) exhibited poor tensile properties in Z-direction, i.e., normal to the interfaces. This reduction in properties is often attributed to the lack of bonding at faying interfaces. The generality of this conclusion is evaluated further in 6061 aluminum alloy builds made with very high power UAM (9 kW). Tensile deformation behavior along X and Z directions were evaluated with small-scalemore » in-situ mechanical testing equipped with high-resolution digital image correlation, as well as, multi-scale characterization of builds. Interestingly, even with complete metallurgical bonding across the interfaces without any discernable voids, poor Z-direction properties were observed. This reduction is correlated to coalescence of pre-existing shear bands at interfaces into micro voids, leading to strain localization and spontaneous failure on tensile loading.« less

Hydrogen-bond Specific Materials Modification in Group IV Semiconductors

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

Tolk, Norman H.; Feldman, L. C.; Luepke, G.

Executive summary Semiconductor dielectric crystals consist of two fundamental components: lattice atoms and electrons. The former component provides a crystalline structure that can be disrupted by various defects or the presence of an interface, or by transient oscillations known as phonons. The latter component produces an energetic structure that is responsible for the optical and electronic properties of the material, and can be perturbed by lattice defects or by photo-excitation. Over the period of this project, August 15, 1999 to March 31, 2015, a persistent theme has been the elucidation of the fundamental role of defects arising from the presencemore » of radiation damage, impurities (in particular, hydrogen), localized strain or some combination of all three. As our research effort developed and evolved, we have experienced a few title changes, which reflected this evolution. Throughout the project, ultrafast lasers usually in a pump-probe configuration provided the ideal means to perturb and study semiconductor crystals by both forms of excitation, vibrational (phonon) and electronic (photon). Moreover, we have found in the course of this research that there are many interesting and relevant scientific questions that may be explored when phonon and photon excitations are controlled separately. Our early goals were to explore the dynamics of bond-selective vibrational excitation of hydrogen from point defects and impurities in crystalline and amorphous solids, initiating an investigation into the behavior of hydrogen isotopes utilizing a variety of ultrafast characterization techniques, principally transient bleaching spectroscopy to experimentally obtain vibrational lifetimes. The initiative could be divided into three related areas: (a) investigation of the change in electronic structure of solids due to the presence of hydrogen defect centers, (b) dynamical studies of hydrogen in materials and (c) characterization and stability of metastable hydrogen impurity states under transient compression. This research focused on the characterization of photon and ion stimulated hydrogen related defect and impurity reactions and migration in solid state matter, which requires a detailed understanding of the rates and pathways of vibrational energy flow, of the transfer channels and of the coupling mechanisms between local vibrational modes (LVMs) and phonon bath as well as the electronic system of the host material. It should be stressed that researchers at Vanderbilt and William and Mary represented a unique group with a research focus and capabilities for low temperature creation and investigation of such material systems. Later in the program, we carried out a vigorous research effort addressing the roles of defects, interfaces, and dopants on the optical and electronic characteristics of semiconductor crystals, using phonon generation by means of ultrafast coherent acoustic phonon (CAP) spectroscopy, nonlinear characterization using second harmonic generation (SHG), and ultrafast pump-and-probe reflectivity and absorption measurements. This program featured research efforts from hydrogen defects in silicon alone to other forms of defects such as interfaces and dopant layers, as well as other important semiconducting systems. Even so, the emphasis remains on phenomena and processes far from equilibrium, such as hot electron effects and travelling localized phonon waves. This program relates directly to the mission of the Department of Energy. Knowledge of the rates and pathways of vibrational energy flow in condensed matter is critical for understanding dynamical processes in solids including electronically, optically and thermally stimulated defect and impurity reactions and migration. The ability to directly probe these pathways and rates allows tests of theory and scaling laws at new levels of precision. Hydrogen embedded in model crystalline semiconductors and metal oxides is of particular interest, since the associated local mode can be excited cleanly, and is usually well-separated in energy from the phonon bath. These basic dynamical studies have provided new insights for example into the fundamental mechanisms that control proton diffusion in these oxides. This area of materials science has largely fulfilled its promise to identify degradation mechanisms in electronic and optoelectronic devices, and to advance solid oxide proton conductors for fuel cells, gas sensors and proton-exchange membrane applications. It also provides the basis for innovations in materials synthesis involving atomic-selective diffusion and desorption.« less

Validation of Force Limited Vibration Testing at NASA Langley Research Center

NASA Technical Reports Server (NTRS)

Rice, Chad; Buehrle, Ralph D.

2003-01-01

Vibration tests were performed to develop and validate the forced limited vibration testing capability at the NASA Langley Research Center. The force limited vibration test technique has been utilized at the Jet Propulsion Laboratory and other NASA centers to provide more realistic vibration test environments for aerospace flight hardware. In standard random vibration tests, the payload is mounted to a rigid fixture and the interface acceleration is controlled to a specified level based on a conservative estimate of the expected flight environment. In force limited vibration tests, both the acceleration and force are controlled at the mounting interface to compensate for differences between the flexible flight mounting and rigid test fixture. This minimizes the over test at the payload natural frequencies and results in more realistic forces being transmitted at the mounting interface. Force and acceleration response data was provided by NASA Goddard Space Flight Center for a test article that was flown in 1998 on a Black Brant sounding rocket. The measured flight interface acceleration data was used as the reference acceleration spectrum. Using this acceleration spectrum, three analytical methods were used to estimate the force limits. Standard random and force limited vibration tests were performed and the results are compared with the flight data.

Novel SiO2-deposited CaF2 substrate for vibrational sum-frequency generation (SFG) measurements of chemisorbed monolayers in an aqueous environment.

PubMed

Padermshoke, Adchara; Konishi, Shouta; Ara, Masato; Tada, Hirokazu; Ishibashi, Taka-Aki

2012-06-01

A novel SiO(2)-deposited CaF(2) (SiO(2)/CaF(2)) substrate for measuring vibrational sum-frequency generation (SFG) spectra of silane-based chemisorbed monolayers in aqueous media has been developed. The substrate is suitable for silanization and transparent over a broad range of the infrared (IR) probe. The present work demonstrates the practical application of the SiO(2)/CaF(2) substrate and, to our knowledge, the first SFG spectrum at the solid/water interface of a silanized monolayer observed over the IR fingerprint region (1780-1400 cm(-1)) using a back-side probing geometry. This new substrate can be very useful for SFG studies of various chemisorbed organic molecules, particularly biological compounds, in aqueous environments.

Back-surface gold mirrors for vibrationally resonant sum-frequency (VR-SFG) spectroscopy using 3-mercaptopropyltrimethoxysilane as an adhesion promoter.

PubMed

Quast, Arthur D; Zhang, Feng; Linford, Matthew R; Patterson, James E

2011-06-01

Back-surface mirrors are needed as reference materials for vibrationally resonant sum-frequency generation (VR-SFG) probing of liquid-solid interfaces. Conventional noble metal mirrors are not suitable for back-surface applications due to the presence of a metal adhesion layer (chromium or titanium) between the window substrate and the reflective metal surface. Using vapor deposited 3-mercaptopropyltrimethoxysilane (MPTMS) as a bi-functional adhesion promoter, gold mirrors were fabricated on fused silica substrates. These mirrors exhibit excellent gold adhesion as determined by the Scotch(®) tape test. They also produce minimal spectroscopic interference in the C-H stretching region (2800-3000 cm(-1)), as characterized by VR-SFG. These mirrors are thus robust and can be used as back-surface mirrors for a variety of applications, including reference mirrors for VR-SFG.

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.

Quantitative spectral and orientational analysis in surface sum frequency generation vibrational spectroscopy (SFG-VS)

NASA Astrophysics Data System (ADS)

Wang, Hong-Fei; Gan, Wei; Lu, Rong; Rao, Yi; Wu, Bao-Hua

Sum frequency generation vibrational spectroscopy (SFG-VS) has been proven to be a uniquely effective spectroscopic technique in the investigation of molecular structure and conformations, as well as the dynamics of molecular interfaces. However, the ability to apply SFG-VS to complex molecular interfaces has been limited by the ability to abstract quantitative information from SFG-VS experiments. In this review, we try to make assessments of the limitations, issues and techniques as well as methodologies in quantitative orientational and spectral analysis with SFG-VS. Based on these assessments, we also try to summarize recent developments in methodologies on quantitative orientational and spectral analysis in SFG-VS, and their applications to detailed analysis of SFG-VS data of various vapour/neat liquid interfaces. A rigorous formulation of the polarization null angle (PNA) method is given for accurate determination of the orientational parameter D = /, and comparison between the PNA method with the commonly used polarization intensity ratio (PIR) method is discussed. The polarization and incident angle dependencies of the SFG-VS intensity are also reviewed, in the light of how experimental arrangements can be optimized to effectively abstract crucial information from the SFG-VS experiments. The values and models of the local field factors in the molecular layers are discussed. In order to examine the validity and limitations of the bond polarizability derivative model, the general expressions for molecular hyperpolarizability tensors and their expression with the bond polarizability derivative model for C3v, C2v and C∞v molecular groups are given in the two appendixes. We show that the bond polarizability derivative model can quantitatively describe many aspects of the intensities observed in the SFG-VS spectrum of the vapour/neat liquid interfaces in different polarizations. Using the polarization analysis in SFG-VS, polarization selection rules or guidelines are developed for assignment of the SFG-VS spectrum. Using the selection rules, SFG-VS spectra of vapour/diol, and vapour/n-normal alcohol (n˜ 1-8) interfaces are assigned, and some of the ambiguity and confusion, as well as their implications in previous IR and Raman assignment, are duly discussed. The ability to assign a SFG-VS spectrum using the polarization selection rules makes SFG-VS not only an effective and useful vibrational spectroscopy technique for interface studies, but also a complementary vibrational spectroscopy method in general condensed phase studies. These developments will put quantitative orientational and spectral analysis in SFG-VS on a more solid foundation. The formulations, concepts and issues discussed in this review are expected to find broad applications for investigations on molecular interfaces in the future.

Probing electronic and vibrational properties at the electrochemical interface using SFG spectroscopy: Methanol electro-oxidation on Pt(1 1 0)

NASA Astrophysics Data System (ADS)

Vidal, F.; Busson, B.; Tadjeddine, A.

2005-02-01

We report the study of methanol electro-oxidation on Pt(1 1 0) using infrared-visible sum-frequency generation (SFG) vibrational spectroscopy. The use of this technique enables to probe the vibrational and electronic properties of the interface simultaneously in situ. We have investigated the vibrational properties of the interface in the CO ads internal stretch spectral region (1700-2150 cm -1) over a wide range of potentials. The analysis of the evolution of the C-O stretch line shape, which is related to the interference between the vibrational and electronic parts of the non-linear response, with the potential allows us to show that the onset of bulk methanol oxidation corresponds to the transition from a negatively to a positively charged surface.

Head-disk interface nanotribology for Tbit/inch2 recording densities: near-contact and contact recording

NASA Astrophysics Data System (ADS)

Vakis, Antonis I.; Polycarpou, Andreas A.

2010-06-01

In the effort to achieve Tbit/inch2 recording densities, thermal fly-height control (TFC) nanotechnology was developed to effectively reduce the clearance (which is of the order of a few nanometres) at the head-disk interface (HDI) of hard-disk drives. In this work, we present a model of the HDI that can predict the dynamic flying and nanotribological contacting behaviour, allowing for accurate predictions and characterization of the operating regime as a function of TFC actuation. A geometric model for TFC is presented and an improved definition of contact at the interface is developed in the presence of nanoscale topographical roughness and dynamic microwaviness. A new methodology is proposed for the calculation of the nominal area of contact, which affects both near- and at-contact behaviour, while the stiffening of the air bearing force with TFC actuation is also accounted for. Slider behaviour is analysed by quantifying the approach, jump-to-contact, lubricant and solid contact regimes of operation and identifying the critical and optimum TFC actuations. The feasibility of near-contact, light molecularly thin lubricant contact versus solid contact recording is explored under the effect of the interfacial forces and stresses present at the HDI. The clearance and the state of vibrations are analysed and design guidelines are proposed for improved performance.

Reduced-vibration tube array

DOEpatents

Bruck, Gerald J.; Bartolomeo, Daniel R.

2004-07-20

A reduced-vibration tube array is disclosed. The array includes a plurality of tubes in a fixed arrangement and a plurality of damping members positioned within the tubes. The damping members include contoured interface regions characterized by bracing points that selectively contact the inner surface of an associated tube. Each interface region is sized and shaped in accordance with the associated tube, so that the damping member bracing points are spaced apart a vibration-reducing distance from the associated tube inner surfaces at equilibrium. During operation, mechanical interaction between the bracing points and the tube inner surfaces reduces vibration by a damage-reducing degree. In one embodiment, the interface regions are serpentine shaped. In another embodiment, the interface regions are helical in shape. The interface regions may be simultaneously helical and serpentine in shape. The damping members may be fixed within the associated tubes, and damping member may be customized several interference regions having attributes chosen in accordance with desired flow characteristics and associated tube properties.

Comfort evaluation of a subject-specific seating interface formed by vibrating grains.

PubMed

Liu, Shenghui; Qu, Yunxia; Hou, Shujun; Li, Kai; Li, Xinye; Zhai, Yang; Ji, Yunxiao

2018-09-01

Sitting is the most common posture for work in offices, and spinal cord injury (SCI) patients who are wheelchair dependent spend 10.6 h per day seated in wheelchairs. Thus, the comfort of subject-specific interfaces is increasingly important for the well-being of patients and office workers. This paper introduces a new method of forming a subject-specific interface, based on vibrating grains. Twenty subjects (10 females and 10 males) participated in the sitting test. Interface comfort was evaluated using the pressure distribution and subjective rating methods. Five seating interface types were compared. The results showed that compared with a flat interface, the interfaces formed by vibrating grains had a significantly reduced peak contact pressure (PeakCP) (by more than 58.03%), and that PeakCP was highly correlated with the comfort rating (R = -0.533) and discomfort rating(R = -0.603). This new method shows promise for guiding the future development of customized seating interfaces. Copyright © 2018 Elsevier Ltd. All rights reserved.

An advanced molecule-surface scattering instrument for study of vibrational energy transfer in gas-solid collisions.

PubMed

Ran, Qin; Matsiev, Daniel; Wodtke, Alec M; Auerbach, Daniel J

2007-10-01

We describe an advanced and highly sensitive instrument for quantum state-resolved molecule-surface energy transfer studies under ultrahigh vacuum (UHV) conditions. The apparatus includes a beam source chamber, two differential pumping chambers, and a UHV chamber for surface preparation, surface characterization, and molecular beam scattering. Pulsed and collimated supersonic molecular beams are generated by expanding target molecule mixtures through a home-built pulsed nozzle, and excited quantum state-selected molecules were prepared via tunable, narrow-band laser overtone pumping. Detection systems have been designed to measure specific vibrational-rotational state, time-of-flight, angular and velocity distributions of molecular beams coming to and scattered off the surface. Facilities are provided to clean and characterize the surface under UHV conditions. Initial experiments on the scattering of HCl(v = 0) from Au(111) show many advantages of this new instrument for fundamental studies of the energy transfer at the gas-surface interface.

Interface conductance modal analysis of lattice matched InGaAs/InP

NASA Astrophysics Data System (ADS)

Gordiz, Kiarash; Henry, Asegun

2016-05-01

We studied the heat conduction at InGaAs/InP interfaces and found that the total value of interface conductance was quite high ˜830 MW m-2 K-1. The modal contributions to the thermal interface conductance (TIC) were then investigated to determine the mode responsible. Using the recently developed interface conductance modal analysis method, we showed that more than 70% of the TIC arises from extended modes in the system. The lattice dynamics calculations across the interface revealed that, unlike any other interfaces previously studied, the different classes of vibration around the interface of InGaAs/InP naturally segregate into distinct regions with respect to frequency. In addition, interestingly, the entire region of frequency overlap between the sides of the interface is occupied by extended modes, whereby the two materials vibrate together with a single frequency. We also mapped the correlations between modes, which showed that the contribution by extended modes to the TIC primarily arises from coupling to the modes that have the same frequencies of vibration (i.e., autocorrelations). Moreover, interfacial modes despite their low population still contribute more than 6% to interfacial thermal transport. The analysis sheds light on the nature of heat conduction by different classes of vibration that exist in interfacial systems, which has technological relevance to applications such as thermophotovoltaics and optoelectronics.

Rationalization of anisotropic mechanical properties of Al-6061 fabricated using ultrasonic additive manufacturing

DOE PAGES

Sridharan, Niyanth; Gussev, Maxim; Seibert, Rachel; ...

2016-09-01

Ultrasonic additive manufacturing (UAM) is a solid-state process, which uses ultrasonic vibrations at 20 kHz along with mechanized tape layering and intermittent milling operation, to build fully functional three-dimensional parts. In the literature, UAM builds made with low power (1.5 kW) exhibited poor tensile properties in Z-direction, i.e., normal to the interfaces. This reduction in properties is often attributed to the lack of bonding at faying interfaces. The generality of this conclusion is evaluated further in 6061 aluminum alloy builds made with very high power UAM (9 kW). Tensile deformation behavior along X and Z directions were evaluated with small-scalemore » in-situ mechanical testing equipped with high-resolution digital image correlation, as well as, multi-scale characterization of builds. Interestingly, even with complete metallurgical bonding across the interfaces without any discernable voids, poor Z-direction properties were observed. This reduction is correlated to coalescence of pre-existing shear bands at interfaces into micro voids, leading to strain localization and spontaneous failure on tensile loading.« less

Phase transitions of amorphous solid acetone in confined geometry investigated by reflection absorption infrared spectroscopy.

PubMed

Shin, Sunghwan; Kang, Hani; Kim, Jun Soo; Kang, Heon

2014-11-26

We investigated the phase transformations of amorphous solid acetone under confined geometry by preparing acetone films trapped in amorphous solid water (ASW) or CCl4. Reflection absorption infrared spectroscopy (RAIRS) and temperature-programmed desorption (TPD) were used to monitor the phase changes of the acetone sample with increasing temperature. An acetone film trapped in ASW shows an abrupt change in the RAIRS features of the acetone vibrational bands during heating from 80 to 100 K, which indicates the transformation of amorphous solid acetone to a molecularly aligned crystalline phase. Further heating of the sample to 140 K produces an isotropic solid phase, and eventually a fluid phase near 157 K, at which the acetone sample is probably trapped in a pressurized, superheated condition inside the ASW matrix. Inside a CCl4 matrix, amorphous solid acetone crystallizes into a different, isotropic structure at ca. 90 K. We propose that the molecularly aligned crystalline phase formed in ASW is created by heterogeneous nucleation at the acetone-water interface, with resultant crystal growth, whereas the isotropic crystalline phase in CCl4 is formed by homogeneous crystal growth starting from the bulk region of the acetone sample.

Vibration-Induced Gas-Liquid Interface Breakup

NASA Astrophysics Data System (ADS)

O'Hern, Timothy; Torczynski, John; Romero, Ed; Shelden, Bion

2010-11-01

Gas-liquid interfaces can be forced to break up when subjected to vibrations within critical ranges of frequency and amplitude. This breakup mechanism was examined experimentally using deep layers of silicone oils over a range of viscosity and sinusoidal, primarily axial vibration conditions that can produce dramatic disturbances at the gas-liquid free surface. Although small-amplitude vibrations produce standing Faraday waves, large-amplitude vibrations produce liquid jets into the gas, droplets pinching off from the jets, gas cavities in the liquid from droplet impact, and bubble transport below the interface. Experiments used several different silicone oils over a range of pressures and vibration conditions. Computational simulations exhibiting similar behavior will be included in the presentation. Applications include liquid fuel rockets, inertial sensing devices, moving vehicles, mixing processes, and acoustic excitation. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Charge Behaviors around Oxide Device/Pseudo-Physiological Solution Interface with Molecular Dynamic Simulations

NASA Astrophysics Data System (ADS)

Maekawa, Yuki; Shibuta, Yasushi; Sakata, Toshiya

2013-12-01

In this study, we investigated the charge behaviors of ions and water molecules at the oxide device/pseudo-physiological solution interface by use of molecular dynamics (MD) simulations because the detection principle of semiconductor-based biosensors is based on the detection of charge density changes at the oxide sensing surface in physiological environments. In particular, we designed an alpha-quartz (100) surface with some charges corresponding to pH=5.5 so that the ionic behaviors for 500 mM each of Na+ and Cl- around the interface were calculated under the surface condition with charges, considering a real system. As a result of the simulation, we defined the region of Debye length from the calculated potential distribution, in which some parameters such as diffusion coefficient and the vibration of water molecules around the interface differed from those of the bulk solution. The elucidation of the solid/liquid interfacial behaviors by the simulation technique should deepen our understanding of the detection principle of semiconductor-based biosensors and will give guidelines for the design of a bio-interface in the field of biosensing technology, because they cannot be demonstrated experimentally.

Final Scientific/Technical Report: Breakthrough Design and Implementation of Many-Body Theories for Electron Correlation

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

So Hirata

2012-01-03

This report discusses the following highlights of the project: (1) grid-based Hartree-Fock equation solver; (2) explicitly correlated coupled-cluster and perturbation methods; (3) anharmonic vibrational frequencies and vibrationally averaged NMR and structural parameters of FHF; (4) anharmonic vibrational frequencies and vibrationally averaged structures of hydrocarbon combustion species; (5) anharmonic vibrational analysis of the guanine-cytosine base pair; (6) the nature of the Born-Oppenheimer approximation; (7) Polymers and solids Brillouin-zone downsampling - the modulo MP2 method; (8) explicitly correlated MP2 for extended systems; (9) fast correlated method for molecular crystals - solid formic acid; and (10) fast correlated method for molecular crystals -more » solid hydrogen fluoride.« less

FEM simulation of a sono-reactor accounting for vibrations of the boundaries.

PubMed

Louisnard, O; Gonzalez-Garcia, J; Tudela, I; Klima, J; Saez, V; Vargas-Hernandez, Y

2009-02-01

The chemical effects of acoustic cavitation are obtained in sono-reactors built-up from a vessel and an ultrasonic source. In this paper, simulations of an existing sono-reactor are carried out, using a linear acoustics model, accounting for the vibrations of the solid walls. The available frequency range of the generator (19-21 kHz) is systematically scanned. Global quantities are plotted as a function of frequency in order to obtain response curves, exhibiting several resonance peaks. In absence of the precise knowledge of the bubbles size distribution and spatial location, the attenuation coefficient of the wave is taken as a variable, but spatially uniform parameter, and its influence is studied. The concepts of acoustic energy, intensity, active power, and source impedance are recalled, along with the general balance equation for acoustic energy, which is used as a convergence check of the simulations. It is shown that the interface between the liquid and the solid walls cannot be correctly represented by the simple approximations of either infinitely soft, or infinitely hard boundaries. Moreover, the liquid-solid coupling allows the cooling jacket to receive a noticeable part of the input power, although it is not in direct contact with the sonotrode. It may therefore undergo cavitation and this feature opens the perspective to design sono-reactors which avoid direct contact between the working liquid and the sonotrode. Besides, the possibility to shift the main pressure antinode far from the sonotrode area by exciting a resonance of the system is examined.

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.

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.

Water at silica/liquid water interfaces investigated by DFT-MD simulations

NASA Astrophysics Data System (ADS)

Gaigeot, Marie-Pierre

This talk is dedicated to probing the microscopic structural organization of water at silica/liquid water interfaces including electrolytes by first principles DFT-based molecular dynamics simulations (DFT-MD). We will present our very recent DFT-MD simulations of electrolytic (KCl, NaCl, NaI) silica/liquid water interfaces in order to unravel the intertwined structural properties of water and electrolytes at the crystalline quartz/liquid water and amorphous silica/liquid water interfaces. DFT-MD simulations provide direct knowledge of the structural organization of water and the H-Bond network formed between the water molecules within the different water layers above the silica surface. One can furthermore extract vibrational signatures of the water molecules within the interfacial layers from the DFT-MD simulations, especially non-linear SFG (Sum Frequency generation) signatures that are active at solid/liquid interfaces. The strength of the simulated spectra is that a detailed analysis of the signatures in terms of the water/water H-Bond networks formed within the interfacial water layers and in terms of the water/silica or water/electrolytes H-Bond networks can be given. Comparisons of SFG spectra between quartz/water/electrolytes and amorphous silica/water/electrolytes interfaces allow us to definitely conclude on how the structural arrangements of liquid water at these electrolytic interfaces modulate the final spectroscopic signatures. Invited speaker.

A New Approach in Force-Limited Vibration Testing of Flight Hardware

NASA Technical Reports Server (NTRS)

Kolaini, Ali R.; Kern, Dennis L.

2012-01-01

The force-limited vibration test approaches discussed in NASA-7004C were developed to reduce overtesting associated with base shake vibration tests of aerospace hardware where the interface responses are excited coherently. This handbook outlines several different methods of specifying the force limits. The rationale for force limiting is based on the disparity between the impedances of typical aerospace mounting structures and the large impedances of vibration test shakers when the interfaces in general are coherently excited. Among these approaches, the semi-empirical method is presently the most widely used method to derive the force limits. The inclusion of the incoherent excitation of the aerospace structures at mounting interfaces has not been accounted for in the past and provides the basis for more realistic force limits for qualifying the hardware using shaker testing. In this paper current methods for defining the force limiting specifications discussed in the NASA handbook are reviewed using data from a series of acoustic and vibration tests. A new approach based on considering the incoherent excitation of the structural mounting interfaces using acoustic test data is also discussed. It is believed that the new approach provides much more realistic force limits that may further remove conservatism inherent in shaker vibration testing not accounted for by methods discussed in the NASA handbook. A discussion on using FEM/BEM analysis to obtain realistic force limits for flight hardware is provided.

Vibrational Mode Assignment of α-Pinene by Isotope Editing: One Down, Seventy-One To Go

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

Upshur, Mary Alice; Chase, Hilary M.; Strick, Benjamin F.

This study aims to reliably assign the vibrational sum frequency generation (SFG) spectrum of α-pinene at the vapor/solid interface using a method involving deuteration of various methyl groups. The synthesis of five different deuterated isotopologues of α-pinene is presented in order to determine the impact that removing contributions from methyl group C$-$H oscillators has on its SFG response. 0.6 cm -1 Resolution SFG spectra of these isotopologues show varying degrees of differences in the C–H stretching region when compared to the SFG response of unlabeled α-pinene. The largest spectral changes were observed for the isotopologue containing a fully deuterated vinylmore » methyl group. Noticeable losses in signal intensities allow us to reliably assign the 2860 cm -1 peak to the vinyl methyl symmetric stretch. Furthermore, upon removing the vinyl methyl group entirely by synthesizing apopinene, the steric influence of the unlabeled C 9H 14 fragment on the SFG response of α-pinene SFG can be readily observed. The work presented here brings us one step closer to understanding the vibrational spectroscopy of α-pinene.« less

Time-resolved vibrational spectroscopy

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

Tokmakoff, Andrei; Champion, Paul; Heilweil, Edwin J.

2009-05-14

This document contains the Proceedings from the 14th International Conference on Time-Resolved Vibrational Spectroscopy, which was held in Meredith, NH from May 9-14, 2009. The study of molecular dynamics in chemical reaction and biological processes using time-resolved spectroscopy plays an important role in our understanding of energy conversion, storage, and utilization problems. Fundamental studies of chemical reactivity, molecular rearrangements, and charge transport are broadly supported by the DOE's Office of Science because of their role in the development of alternative energy sources, the understanding of biological energy conversion processes, the efficient utilization of existing energy resources, and the mitigation ofmore » reactive intermediates in radiation chemistry. In addition, time-resolved spectroscopy is central to all fiveof DOE's grand challenges for fundamental energy science. The Time-Resolved Vibrational Spectroscopy conference is organized biennially to bring the leaders in this field from around the globe together with young scientists to discuss the most recent scientific and technological advances. The latest technology in ultrafast infrared, Raman, and terahertz spectroscopy and the scientific advances that these methods enable were covered. Particular emphasis was placed on new experimental methods used to probe molecular dynamics in liquids, solids, interfaces, nanostructured materials, and biomolecules.« less

Mechanical and Vibration Testing of Carbon Fiber Composite Material with Embedded Piezoelectric Sensors

NASA Technical Reports Server (NTRS)

Duffy, Kirsten P.; Lerch, Bradley A.; Wilmoth, Nathan G.; Kray, Nicholas; Gemeinhardt, Gregory

2012-01-01

Piezoelectric materials have been proposed as a means of decreasing turbomachinery blade vibration either through a passive damping scheme, or as part of an active vibration control system. For polymer matrix fiber composite (PMFC) blades, the piezoelectric elements could be embedded within the blade material, protecting the brittle piezoceramic material from the airflow and from debris. Before implementation of a piezoelectric element within a PMFC blade, the effect on PMFC mechanical properties needs to be understood. This study attempts to determine how the inclusion of a packaged piezoelectric patch affects the material properties of the PMFC. Composite specimens with embedded piezoelectric patches were tested in four-point bending, short beam shear, and flatwise tension configurations. Results show that the embedded piezoelectric material does decrease the strength of the composite material, especially in flatwise tension, attributable to failure at the interface or within the piezoelectric element itself. In addition, the sensing properties of the post-cured embedded piezoelectric materials were tested, and performed as expected. The piezoelectric materials include a non-flexible patch incorporating solid piezoceramic material, and two flexible patch types incorporating piezoelectric fibers. The piezoceramic material used in these patches was Navy Type-II PZT.

Raman spectroscopic and theoretical study of liquid and solid water within the spectral region 1600-2300 cm-1

NASA Astrophysics Data System (ADS)

Kozlovskaya, E. N.; Pitsevich, G. A.; Malevich, A. E.; Doroshenko, O. P.; Pogorelov, V. E.; Doroshenko, I. Yu.; Balevicius, V.; Sablinskas, V.; Kamnev, A. A.

2018-05-01

Raman spectra of liquid water and ice were measured at different temperatures. The intensity of the band assigned to bending vibrations of water molecules was observed to decrease at the liquid-to-solid transition, while the Raman line near 2200 cm-1 showed an anomalously high intensity in the solid phase. A tetrahedral model was used for computer analysis of the observed spectral changes. Quantum-chemical calculations of the structure, normal vibrations and Raman spectra in the harmonic approximation, as well as frequencies and intensities of some vibrations using 1D and 2D potential energy surfaces, were carried out using B3LYP with the cc-pVTZ basis set. The influence of the number of hydrogen bonds on the frequency and Raman activity of the bending vibrations was analyzed. The possibility of hydrogen bond weakening upon excitation of the combined bending-rocking vibration due to the large amplitude of this vibration is considered.

Examining the Effects of Stiffness and Mass Difference on the Thermal Interface Conductance Between Lennard-Jones Solids

NASA Astrophysics Data System (ADS)

Gordiz, Kiarash; Henry, Asegun

2015-12-01

To date, the established methods that describe thermal interface conductance (TIC) and include mode-level dependence have not included anharmonicity. The current intuition is therefore based on the behavior in the harmonic limit, whereby the extent of overlap in the bulk phonon density of states (DoS) (e.g., frequency overlap) dictates the TIC and more frequency overlap leads to higher TIC. Here, we study over 2,000 interfaces described by the Lennard-Jones potential using equilibrium molecular dynamics simulations, whereby we systematically change the mass and stiffness of each side. We show that the trends in TIC do not generally follow that of the bulk phonon DoS overlap, but instead more closely follow the vibrational power spectrum overlap for the interfacial atoms. We then identify the frequency overlap in the interfacial power spectra as an improved descriptor for understanding the qualitative trends in TIC. Although improved, the results show that the basic intuition of frequency overlap is still insufficient to explain all of the features, as the remaining variations are shown to arise from anharmonicity, which is a critical effect to include in interface calculations above cryogenic temperatures.

Thermal conductance of interfaces with molecular layers - low temperature transient absorption study on gold nanorods supported on self assembled monolayers

NASA Astrophysics Data System (ADS)

Wang, Wei; Huang, Jingyu; Murphy, Catherine; Cahill, David; University of Illinois At Urbana Champaign, Department of Materials Science; Engineering Team; Department Collaboration

2011-03-01

While heat transfer via phonons across solid-solid boundary has been a core field in condense matter physics for many years, vibrational energy transport across molecular layers has been less well elucidated. We heat rectangular-shaped gold nanocrystals (nanorods) with Ti-sapphire femtosecond pulsed laser at their longitudinal surface plasmon absorption wavelength to watch how their temperature evolves in picoseconds transient. We observed single exponential decay behavior, which suggests that the heat dissipation is only governed by a single interfacial conductance value. The ``RC'' time constant was 300ps, corresponding to a conductance value of 95MW/ m 2 K. This interfacial conductance value is also a function of ambient temperature since at temperatures as low as 80K, which are below the Debye temperature of organic layers, several phonon modes were quenched, which shut down the dominating channels that conduct heat at room temperature.

Vertical vibration effect on the Rayleigh-Benard-Marangoni instability in a two-layer system of fluids with deformable interface

NASA Astrophysics Data System (ADS)

Lyubimova, T.; Lyubimov, D.; Parshakova, Ya.

2017-04-01

The effect of vertical vibrations on the Rayleigh-Benard-Marangoni instability of a two-layer system of immiscible incompressible viscous fluids subjected to a constant vertical heat flux at the external boundaries is studied in the framework of the generalized Boussinesq approximation taking into account the interface deformations. The study is performed using the averaging approach under the assumption that the vibration period is small in comparison with the hydrodynamical time scales and the product of the vibration amplitude and the Boussinesq parameter is small in comparison with the layer thickness. It has been found that the long-wave instability is not affected by vibrations of small and moderate intensity. It turned out that vibrations have a stabilizing effect on the finite-wavelength perturbations in a wide range of parameters.

Vibration harvesting in traffic tunnels to power wireless sensor nodes

NASA Astrophysics Data System (ADS)

Wischke, M.; Masur, M.; Kröner, M.; Woias, P.

2011-08-01

Monitoring the traffic and the structural health of traffic tunnels requires numerous sensors. Powering these remote and partially embedded sensors from ambient energies will reduce maintenance costs, and improve the sensor network performance. This work reports on vibration levels detected in railway and road tunnels as a potential energy source for embedded sensors. The measurement results showed that the vibrations at any location in the road tunnel and at the wall in the railway tunnel are too small for useful vibration harvesting. In contrast, the railway sleeper features usable vibrations and sufficient mounting space. For this application site, a robust piezoelectric vibration harvester was designed and equipped with a power interface circuit. Within the field test, it is demonstrated that sufficient energy is harvested to supply a microcontroller with a radio frequency (RF) interface.

Passive Isolators for use on the International Space Station

NASA Technical Reports Server (NTRS)

Houston, Janice; Gattis, Christy

2003-01-01

The value of the International Space Station (ISS) as a premier microgravity environment is currently at risk due to structure-borne vibration. The vibration sources are varied and include crew activities such as exercising or simply moving from module to module, and electro- mechanical equipment such as fans and pumps. Given such potential degradation of usable microgravity, anything that can be done to dampen vibration on-orbit will significantly benefit microgravity users. Most vibration isolation schemes, both active and passive, have proven to be expensive - both operationally and from the cost of integrating isolation systems into primary/secondary structural interfaces (e.g., the ISS module/rack interface). Recently, passively absorptive materials have been tested at the bolt interfaces between the operating equipment and support structure (secondary/tertiary structural interfaces). The results indicate that these materials may prove cost-effective in mitigating the vibrational problems of the ISS. We report herein tests of passive absorbers placed at the interface of a vibration-inducing component: the Development Distillation Assembly, a subassembly of the Urine Processing Assembly, which is a rotating centrifuge and cylinder assembly attached to a mounting plate. Passive isolators were installed between this mounting plate and its support shelf. Three materials were tested: BISCO HT-800, Sorbothane 30 and Sorbothane 50, plus a control test with a hard shim. In addition, four distinct combinations of the HT-800 and Sorbothane 50 were tested. Results show a significant (three orders of magnitude) reduction of transmitted energy, as measured in power spectral density (PSD), using the isolation materials. It is noted, however, that passive materials cannot prevent the transmission of very strong forces or absorb the total energy induced from structural resonances.

Plane Evanescent Waves and Interface Waves

NASA Astrophysics Data System (ADS)

Luppé, F.; Conoir, J. M.; El Kettani, M. Ech-Cherif; Lenoir, O.; Izbicki, J. L.; Duclos, J.; Poirée, B.

The evanescent plane wave formalism is used to obtain the characteristic equation of the normal vibration modes of a plane elastic solid embedded in a perfect fluid. Simple drawings of the real and imaginary parts of complex wave vectors make quite clear the choice of the Riemann sheets on which the roots of the characteristic equation are to be looked for. The generalized Rayleigh wave and the Scholte - Stoneley wave are then described. The same formalism is used to describe Lamb waves on an elastic plane plate immersed in water. The damping, due to energy leaking in the fluid, is shown to be directly given by the projection of evanescence vectors on the interface. Measured values of the damping coefficient are in good agreement with those derived from calculations. The width of the angular resonances associated to Lamb waves or Rayleigh waves is also directly related to this same evanescence vectors projection, as well as the excitation coefficient of a given Lamb wave excited by a plane incident wave. This study shows clearly the strong correlation between the resonance point of view and the wave one in plane interface problems.

Fluoroethylene Carbonate as a Directing Agent in Amorphous Silicon Anodes: Electrolyte Interface Structure Probed by Sum Frequency Vibrational Spectroscopy and Ab Initio Molecular Dynamics.

PubMed

Horowitz, Yonatan; Han, Hui-Ling; Soto, Fernando A; Ralston, Walter T; Balbuena, Perla B; Somorjai, Gabor A

2018-02-14

Fluorinated compounds are added to carbonate-based electrolyte solutions in an effort to create a stable solid electrolyte interphase (SEI). The SEI mitigates detrimental electrolyte redox reactions taking place on the anode's surface upon applying a potential in order to charge (discharge) the lithium (Li) ion battery. The need for a stable SEI is dire when the anode material is silicon as silicon cracks due to its expansion and contraction upon lithiation and delithiation (charge-discharge) cycles, consequently limiting the cyclability of a silicon-based battery. Here we show the molecular structures for ethylene carbonate (EC): fluoroethylene carbonate (FEC) solutions on silicon surfaces by sum frequency generation (SFG) vibrational spectroscopy, which yields vibrational spectra of molecules at interfaces and by ab initio molecular dynamics (AIMD) simulations at open circuit potential. Our AIMD simulations and SFG spectra indicate that both EC and FEC adsorb to the amorphous silicon (a-Si) through their carbonyl group (C═O) oxygen atom with no further desorption. We show that FEC additives induce the reorientation of EC molecules to create an ordered, up-right orientation of the electrolytes on the Si surface. We suggest that this might be helpful for Li diffusion under applied potential. Furthermore, FEC becomes the dominant species at the a-Si surface as the FEC concentration increases above 20 wt %. Our finding at open circuit potential can now initiate additive design to not only act as a sacrificial compound but also to produce a better suited SEI for the use of silicon anodes in the Li-ion vehicular industry.

The influence of traffic vibrations on the radon potential.

PubMed

Schmid, S; Wiegand, J

1998-02-01

The influence of traffic vibrations on the radon potential is analyzed in this study. Generally, the radon concentration in soil-gas increases through traffic vibrations. The influence of the vibrations is determined near railway tracks and heavy-traffic roads. Soils above natural, in-place, bedrock (solid and unconsolidated rocks) and backfills were studied. The type of vibrations, as well the soil material, have a pronounced influence on the amount of increase of the radon concentration. The spatial radius of influence is wider with railway traffic (>30 m) than with motor vehicle traffic (<25 m). Close to the traffic lanes the increase of the radon concentration by motor vehicle traffic is significantly higher (37%) than that by railway traffic (11.5%). There are no differences between locations, which lay above unconsolidated rock (11.1%), and locations above solid rock (11.8%). In addition to the increased radon concentrations, the averaged radon concentration decreases with increasing distance to the vibration source, but only at locations that lay above solid rock. Both phenomena can be explained by a "pump effect": the mechanical vibration of soil and mineral particles leads to an upward motion of the whole volume of soil-gas. During the vibrations the topmost soil layers lose radon to the atmosphere and as a result the upward transport is increased.

Measurements of the frame acoustic properties of porous and granular materials

NASA Astrophysics Data System (ADS)

Park, Junhong

2005-12-01

For porous and granular materials, the dynamic characteristics of the solid component (frame) are important design factors that significantly affect the material's acoustic properties. The primary goal of this study was to present an experimental method for measuring the vibration characteristics of this frame. The experimental setup was designed to induce controlled vibration of the solid component while minimizing the influence from coupling between vibrations of the fluid and the solid component. The Biot theory was used to verify this assumption, taking the two dilatational wave propagations and interactions into account. The experimental method was applied to measure the dynamic properties of glass spheres, lightweight microspheres, acoustic foams, and fiberglass. A continuous variation of the frame vibration characteristics with frequency similar to that of typical viscoelastic materials was measured. The vibration amplitude had minimal effects on the dynamic characteristics of the porous material compared to those of the granular material. For the granular material, materials comprised of larger particles and those under larger vibration amplitudes exhibited lower frame wave speeds and larger decay rates.

Analysis of the geometric parameters of a solitary waves-based harvester to enhance its power output

NASA Astrophysics Data System (ADS)

Rizzo, Piervincenzo; Li, Kaiyuan

2017-07-01

We present a harvester formed by a metamaterial, an isotropic medium bonded to the metamaterial, and a wafer-type transducer glued to the medium. The harvester conveys the distributed energy of a mechanical oscillator into a focal point where this energy is converted into electricity. The metamaterial is made with an array of granular chains that host the propagation of highly nonlinear solitary waves triggered by the impact of the oscillator. At the interface between the chains and the isotropic solid, part of the acoustic energy refracts into the solid where it triggers the vibration of the solid and coalesces at a point. Here, the transducer converts the focalized stress wave and the waves generated by the reverberation with the edges into electric potential. The effects of the harvester’s geometric parameters on the amount of electrical power that can be harvested are quantified numerically. The results demonstrate that the power output of the harvester increases a few orders of magnitude when the appropriate geometric parameters are selected.

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

DOE PAGES

Zhu, Yizhou; He, Xingfeng; Mo, Yifei

2015-12-11

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

2D heterodyne-detected sum frequency generation study on the ultrafast vibrational dynamics of H{sub 2}O and HOD water at charged interfaces

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

Inoue, Ken-ichi; Singh, Prashant C.; Nihonyanagi, Satoshi

2015-06-07

Two-dimensional heterodyne-detected vibrational sum-frequency generation (2D HD-VSFG) spectroscopy is applied to study the ultrafast vibrational dynamics of water at positively charged aqueous interfaces, and 2D HD-VSFG spectra of cetyltrimethylammonium bromide (CTAB)/water interfaces in the whole hydrogen-bonded OH stretch region (3000 cm{sup −1} ≤ ω{sub pump} ≤ 3600 cm{sup −1}) are measured. 2D HD-VSFG spectrum of the CTAB/isotopically diluted water (HOD-D{sub 2}O) interface exhibits a diagonally elongated bleaching lobe immediately after excitation, which becomes round with a time constant of ∼0.3 ps due to spectral diffusion. In contrast, 2D HD-VSFG spectrum of the CTAB/H{sub 2}O interface at 0.0 ps clearly showsmore » two diagonal peaks and their cross peaks in the bleaching region, corresponding to the double peaks observed at 3230 cm{sup −1} and 3420 cm{sup −1} in the steady-state HD-VSFG spectrum. Horizontal slices of the 2D spectrum show that the relative intensity of the two peaks of the bleaching at the CTAB/H{sub 2}O interface gradually change with the change of the pump frequency. We simulate the pump-frequency dependence of the bleaching feature using a model that takes account of the Fermi resonance and inhomogeneity of the OH stretch vibration, and the simulated spectra reproduce the essential features of the 2D HD-VSFG spectra of the CTAB/H{sub 2}O interface. The present study demonstrates that heterodyne detection of the time-resolved VSFG is critically important for studying the ultrafast dynamics of water interfaces and for unveiling the underlying mechanism.« less

Vertically aligned carbon nanotube arrays as thermal interface material for vibrational structure of piezoelectric transformer

NASA Astrophysics Data System (ADS)

Chen, Lie; Ju, Bin; Feng, Zhihua; Zhao, Yang

2018-07-01

The application and characterization of thermal interface material (TIM) for vibrational structures is investigated in this paper. The vibrating feature during the operation requires unique solution for its thermal management, since the connection between the device and heat dissipater should be able to conduct heat efficiently and impose minimum constraint onto the vibration simultaneously. As a typical vibrational device, piezoelectric transformers (PTs) are discussed in this paper. The PTs have urgent demands for thermal dissipation since their power conversion efficiency decrease rapidly with the rising temperature. A novel method by applying vertically aligned carbon nanotube (VACNT) arrays to the interface between PT and heat dissipater is presented to enhance the performance of piezoelectric transformers. VACNT arrays are one of the excellent TIMs. It can directly establish thermal contact between two surfaces by van der Waals’ forces. In addition, the unique anisotropic character of CNT arrays provides enough flexibility to accommodate the vibration during the operation. Different configurations of TIMs are compared with each other in this work, including CNT arrays, tape of polypropylene (PP) membrane and without heat transfer structure (HTS). The results indicate that the temperature rise is lowest and the efficiency is highest at the same power density while CNT arrays served as the TIM. Almost no significant fretting and wearing damage occurred on PT electrode surface with CNT arrays TIM even after working continuously for 120 days. Meanwhile, the thermo-physical properties of CNT arrays at contact interface are measured by optical transient thermo-reflectance technique.

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

PubMed

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

2009-04-30

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

The interaction of sound with a poroelastic ground

NASA Astrophysics Data System (ADS)

Hickey, C. J.

2012-12-01

An airborne acoustic wave impinging on the surface of the ground provides a good mechanical source for investigating the near surface. Since the ground is porous, the impinging sound wave induces motion of the fluid within the pores as well as vibrating the solid framework. The most complete understanding of the interaction of airborne sound with the ground is to treat the ground as a poroelastic or poroviscoelastic medium. This treatment predicts that three types of waves can propagate in a ground with a deformable framework: two compressional waves, the fast or Type I and slow or Type II wave and one shear wave. Model calculations of the energy partition and an air-soil interface predict that most of the energy is partitioned into the Type II compressional wave, less into the Type I compressional wave, and little energy is partitioned into the shear wave. However, when measuring the solid motion of the soil one must consider how much of that wave energy is in terms of solid velocity. The deformation associated with Type II compressional wave has only a small contribution from the solid component whereas the bulk deformation of the Type I compressional wave has a solid to fluid deformation ratio of approximately one. This modeling suggests that the soil solid velocity induced by an acoustic source is associated with the Type I compressional wave. In other words, the airborne source is simply an inefficient seismic source.

Basic research needs and opportunities on interfaces in solar materials

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

Czanderna, A. W.; Gottschall, R. J.

1981-04-01

The workshop on research needs and recommended research programs on interfaces in solar energy conversion devices was held June 30-July 3, 1980. The papers deal mainly with solid-solid, solid-liquid, and solid-gas interfaces, sometimes involving multilayer solid-solid interfaces. They deal mainly with instrumental techniques of studying these interfaces so they can be optimized, so they can be fabricated with quality control and so changes with time can be forecast. The latter is required because a long lifetime (20 yrs is suggested) is necessary for economic reasons. Fifteen papers have been entered individually into EDB and ERA. (LTN)

Dynamics of Dangling Od-Stretch at the Air/water Interface by Heterodyne-Detected Sfg Spectroscopy

NASA Astrophysics Data System (ADS)

Stiopkin, I. V.; Weeraman, C.; Shalhout, F.; Benderskii, A. V.

2009-06-01

SFG spectra of dangling OD-stretch at the air/water interface contain information on vibrational dephasing dynamics, ultrafast reorientational molecular motion, and vibrational energy transfer. To better separate these processes we conducted heterodyne-detected SFG experiments to measure real and imaginary contributions of the SFG spectrum of the dangling OD-stretch at the air/D_2O interface for SSP, PPP, and SPS polarizations. Variations in the temporal profiles of the SFG signals for these three polarizations will be also discussed.

Quantitative Interpretation of Polarization SFG Vibrational Spectra of Air/Methanol Interface

NASA Astrophysics Data System (ADS)

Wu, Hui; Zhang, Wen-kai; Gan, Wei; Cui, Zhi-feng; Wang, Hong-fei

2006-06-01

Even though in IR and Raman spectra of liquid methanol there is always an apparent feature for the asymmetric stretching mode of the CH3 group around 2970 cm-1, this feature has not been observed in the Sum Frequency Generation Vibrational Spectroscopy (SFG-VS) in any polarizations from the air/methanol interface. Here we present a treatment based on a corrected bond additivity model to quantitatively interpret the SFG-VS of the air/methanol interface from the IR and Raman spectra of liquid methanol.

Study on the Pulsed Flashover Characteristics of Solid-Solid Interface in Electrical Devices Poured by Epoxy Resin

NASA Astrophysics Data System (ADS)

Li, Manping; Wu, Kai; Yang, Zhanping; Ding, Man; Liu, Xin; Cheng, Yonghong

2014-09-01

In electrical devices poured by epoxy resin, there are a lot of interfaces between epoxy resin and other solid dielectrics, i.e. solid-solid interfaces. Experiments were carried out to study the flashover characteristics of two typical solid-solid interfaces (epoxy-ceramic and epoxy-PMMA) under steep high-voltage impulse for different electrode systems (coaxial electrodes and finger electrodes) and different types of epoxy resin (neat epoxy resin, polyether modified epoxy resin and polyurethane modified epoxy resin). Results showed that, the flashover of solid-solid interface is similar to the breakdown of solid dielectric, and there are unrecoverable carbonated tracks after flashover. Under the same distance of electrodes, the electric stress of coaxial electrodes is lower than that of finger electrodes; and after the flashover, there are more severe breakdown and larger enhanced surface conductivity at interface for coaxial electrodes, as compared with the case of finger electrode. The dielectric properties are also discussed.

The Finite Element Simulation of the Upper Airway of Patients with Moderate and Severe Obstructive Sleep Apnea Hypopnea Syndrome

PubMed Central

Luo, Huiping; Scholp, Austin

2017-01-01

Objectives To investigate the snoring modes of patients with Obstructive Sleep Apnea Hypopnea Syndrome and to discover the main sources of snoring in soft tissue vibrations. Methods A three-dimensional finite element model was developed with SolidEdge to simulate the human upper airway. The inherent modal simulation was conducted to obtain the frequencies and the corresponding shapes of the soft tissue vibrations. The respiration process was simulated with the fluid-solid interaction method through ANSYS. Results The first 6 orders of modal vibration were 12 Hz, 18 Hz, 21 Hz, 22 Hz, 36 Hz, and 39 Hz. Frequencies of modes 1, 2, 4, and 5 were from tongue vibrations. Frequencies of modes 3 and 6 were from soft palate vibrations. Steady pressure distribution and air distribution lines in the upper airway were shown clearly in the fluid-solid interaction simulation results. Conclusions We were able to observe the vibrations of soft tissue and the modeled airflow by applying the finite element methods. Future studies could focus on improving the soft tissues vibration compliances by adjusting the model parameters. Additionally, more attention should be paid to vibrational components below 20 Hz when performing an acoustic analysis of human snore sounds due to the presence of these frequencies in this model. PMID:29204444

The Finite Element Simulation of the Upper Airway of Patients with Moderate and Severe Obstructive Sleep Apnea Hypopnea Syndrome.

PubMed

Luo, Huiping; Scholp, Austin; Jiang, Jack J

2017-01-01

To investigate the snoring modes of patients with Obstructive Sleep Apnea Hypopnea Syndrome and to discover the main sources of snoring in soft tissue vibrations. A three-dimensional finite element model was developed with SolidEdge to simulate the human upper airway. The inherent modal simulation was conducted to obtain the frequencies and the corresponding shapes of the soft tissue vibrations. The respiration process was simulated with the fluid-solid interaction method through ANSYS. The first 6 orders of modal vibration were 12 Hz, 18 Hz, 21 Hz, 22 Hz, 36 Hz, and 39 Hz. Frequencies of modes 1, 2, 4, and 5 were from tongue vibrations. Frequencies of modes 3 and 6 were from soft palate vibrations. Steady pressure distribution and air distribution lines in the upper airway were shown clearly in the fluid-solid interaction simulation results. We were able to observe the vibrations of soft tissue and the modeled airflow by applying the finite element methods. Future studies could focus on improving the soft tissues vibration compliances by adjusting the model parameters. Additionally, more attention should be paid to vibrational components below 20 Hz when performing an acoustic analysis of human snore sounds due to the presence of these frequencies in this model.

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.

Seismic vibration source

NASA Technical Reports Server (NTRS)

Dowler, W. L.; Varsi, G.; Yang, L. C. (Inventor)

1979-01-01

A system for vibrating the earth in a location where seismic mapping is to take place is described. A relatively shallow hole formed in the earth, such as a hole 10 feet deep, placing a solid propellant in the hole, sealing a portion of the hole above the solid propellant with a device that can rapidly open and close to allow a repeatedly interrupted escape of gas. The propellant is ignited so that high pressure gas is created which escapes in pulses to vibrate the earth.

The vibrational spectra and structure of 4-methyl oxaloacetate (carbomethoxypyruvic acid)

NASA Astrophysics Data System (ADS)

Schiering, David W.; Katon, J. E.

1986-04-01

The vibrational spectra of solid 4-methyl oxalocetate have been recorded. Infrared spectra were collected at ambient and liquid nitrogen temperatures; Raman spectra were collected at ambient temperature only. A tentative vibrational assignment of the solid is proposed based on a dimer structure composed of two enolic monomer units hydrogen bonded through the carboxylic acid group. 4-Methyl oxaloacetate was found to undergo keto—enol tautomerization in solution, and the solvent dependency of this equilibrium was demonstrated.

Ultrasonic Processing of Materials

NASA Astrophysics Data System (ADS)

Han, Qingyou

2015-08-01

Irradiation of high-energy ultrasonic vibration in metals and alloys generates oscillating strain and stress fields in solids, and introduces nonlinear effects such as cavitation, acoustic streaming, and radiation pressure in molten materials. These nonlinear effects can be utilized to assist conventional material processing processes. This article describes recent research at Oak Ridge National Labs and Purdue University on using high-intensity ultrasonic vibrations for degassing molten aluminum, processing particulate-reinforced metal matrix composites, refining metals and alloys during solidification process and welding, and producing bulk nanostructures in solid metals and alloys. Research results suggest that high-intensity ultrasonic vibration is capable of degassing and dispersing small particles in molten alloys, reducing grain size during alloy solidification, and inducing nanostructures in solid metals.

Translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I

NASA Astrophysics Data System (ADS)

Takahashi, Masae; Ishikawa, Yoichi

2013-06-01

We perform dispersion-corrected first-principles calculations, and far-infrared (terahertz) spectroscopic experiments at 4 K, to examine translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I. The calculated frequencies and relative intensities reproduce the observed spectrum to accuracy of 11 cm-1 or less. The stronger one of the two peaks assigned to the translational mode includes the stretching vibration of the weak hydrogen bond between the acetyl groups of a neighboring one-dimensional chain. The calculation of aspirin form II performed for comparison gives the stretching vibration of the weak hydrogen bond in one-dimensional chain.

Surface characterization of imidazolium-based ionic liquids with cyano-functionalized anions at the gas-liquid interface using sum frequency generation spectroscopy.

PubMed

Peñalber, Chariz Y; Grenoble, Zlata; Baker, Gary A; Baldelli, Steven

2012-04-21

Advancement in the field of ionic liquid technology requires a comprehensive understanding of their surface properties, as a wide range of chemical reactions occur mainly at interfaces. As essential media currently used in several technological applications, their accurate molecular level description at the gas-liquid interface is of utmost importance. Due to the high degree of chemical information provided in the vibrational spectrum, vibrational spectroscopy gives the most detailed model for molecular structure. The inherently surface-sensitive technique, sum frequency generation (SFG) spectroscopy, in combination with bulk-sensitive vibrational spectroscopic techniques such as FTIR and Raman, has been used in this report to characterize the surface of cyano-containing ionic liquids, such as [BMIM][SCN], [BMIM][DCA], [BMIM][TCM] and [EMIM][TCB] at the gas-liquid interface. By structural variation of the anion while keeping the cation constant, emphasis on the molecular arrangement of the anion at the gas-liquid interface is reported, and its subsequent role (if any) in determining the surface molecular orientation of the cation. Vibrational modes seen in the C-H stretching region revealed the presence of the cation at the gas-liquid interface. The cation orientation is independent of the type of cyano-containing anion, however, a similar arrangement at the surface as reported in previous studies was found, with the imidazolium ring lying flat at the surface, and the alkyl chains pointing towards the gas phase. SFG results show that all three anions of varying symmetry, namely, [DCA](-) (C(2v)), [TCM](-)(D(3h)) and [TCB](-) (T(d)) in ionic liquids [BMIM]DCA], [BMIM][TCM] and [EMIM][TCB] are significantly tilted from the surface plane, while the linear [SCN](-) in [BMIM][SCN] exhibited poor ordering, as seen in the absence of its C-N stretching mode in the SFG vibrational spectra. This journal is © the Owner Societies 2012

Soil chemical insights provided through vibrational spectroscopy

USDA-ARS?s Scientific Manuscript database

Vibrational spectroscopy techniques provide a powerful approach to study environmental materials and processes. These multifunctional analysis tools can be used to probe molecular vibrations of solid, liquid, and gaseous samples for characterizing materials, elucidating reaction mechanisms, and exam...

Solvent effect on the vibrational spectra of Carvedilol.

PubMed

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

2012-09-01

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

Fluid Physics Under a Stochastic Acceleration Field

NASA Technical Reports Server (NTRS)

Vinals, Jorge

2001-01-01

The research summarized in this report has involved a combined theoretical and computational study of fluid flow that results from the random acceleration environment present onboard space orbiters, also known as g-jitter. We have focused on a statistical description of the observed g-jitter, on the flows that such an acceleration field can induce in a number of experimental configurations of interest, and on extending previously developed methodology to boundary layer flows. Narrow band noise has been shown to describe many of the features of acceleration data collected during space missions. The scale of baroclinically induced flows when the driving acceleration is random is not given by the Rayleigh number. Spatially uniform g-jitter induces additional hydrodynamic forces among suspended particles in incompressible fluids. Stochastic modulation of the control parameter shifts the location of the onset of an oscillatory instability. Random vibration of solid boundaries leads to separation of boundary layers. Steady streaming ahead of a modulated solid-melt interface enhances solute transport, and modifies the stability boundaries of a planar front.

High Burn-Up Spent Nuclear Fuel Vibration Integrity Study

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

Wang, Jy-An John; Wang, Hong; Jiang, Hao

2015-01-01

The Oak Ridge National Laboratory (ORNL) has developed the cyclic integrated reversible-bending fatigue tester (CIRFT) approach to successfully demonstrate the controllable fatigue fracture on high burnup (HBU) spent nuclear fuel (SNF) in a normal vibration mode. CIRFT enables examination of the underlying mechanisms of SNF system dynamic performance. Due to the inhomogeneous composite structure of the SNF system, the detailed mechanisms of the pellet-pellet and pellet-clad interactions and the stress concentration effects at the pellet-pellet interface cannot be readily obtained from a CIRFT system measurement. Therefore, finite element analyses (FEAs) are used to translate the global moment-curvature measurement into localmore » stress-strain profiles for further investigation. The major findings of CIRFT on the HBU SNF are as follows: SNF system interface bonding plays an important role in SNF vibration performance. Fuel structure contributes to SNF system stiffness. There are significant variations in stress and curvature of SNF systems during vibration cycles resulting from segment pellets and clad interactions. SNF failure initiates at the pellet-pellet interface region and appears to be spontaneous.« less

Vibration, acoustic, and shock design and test criteria for components on the Solid Rocket Boosters (SRB), Lightweight External Tank (LWT), and Space Shuttle Main Engines (SSME)

NASA Technical Reports Server (NTRS)

1984-01-01

The vibration, acoustics, and shock design and test criteria for components and subassemblies on the space shuttle solid rocket booster (SRB), lightweight tank (LWT), and main engines (SSME) are presented. Specifications for transportation, handling, and acceptance testing are also provided.

Conformational and vibrational reassessment of solid paracetamol

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

Ultrafast inter- and intramolecular vibrational energy transfer between molecules at interfaces studied by time- and polarization-resolved SFG spectroscopy.

PubMed

Yamamoto, Susumu; Ghosh, Avishek; Nienhuys, Han-Kwang; Bonn, Mischa

2010-10-28

We present experimental results on femtosecond time-resolved surface vibrational spectroscopy aimed at elucidating the sub-picosecond reorientational dynamics of surface molecules. The approach, which relies on polarization- and time-resolved surface sum frequency generation (SFG), provides a general means to monitor interfacial reorientational dynamics through vibrations inherent in surface molecules in their electronic ground state. The technique requires an anisotropic vibrational excitation of surface molecules using orthogonally polarized infrared excitation light. The decay of the resulting anisotropy is followed in real-time. We employ the technique to reveal the reorientational dynamics of vibrational transition dipoles of long-chain primary alcohols on the water surface, and of water molecules at the water-air interface. The results demonstrate that, in addition to reorientational motion of specific molecules or molecular groups at the interface, inter- and intramolecular energy transfer processes can serve to scramble the initial anisotropy very efficiently. In the two exemplary cases demonstrated here, energy transfer occurs much faster than reorientational motion of interfacial molecules. This has important implications for the interpretation of static SFG spectra. Finally, we suggest experimental schemes and strategies to decouple effects resulting from energy transfer from those associated with surface molecular motion.

Field joint environmental protection system vibration/pressurization qualification

NASA Technical Reports Server (NTRS)

Cook, M.

1989-01-01

The procedures used and results obtained from vibration testing the redesigned solid rocket motor (RSRM) field joint environmental protection system (FJEPS), hereafter referred to as the joint protection system (JPS) are documented. The major purposes were to certify that the flight-designed JPS will withstand the dynamic environmental conditions of the redesigned solid rocket booster, and to certify that the cartridge check valve (vent valve) will relieve pressure build-up under the JPS during the initial 120 sec of flight. Also, an evaluation of the extruded cork insulation bonding was performed after the vibration testing.

Carbon Nanotubes Arranged As Smart Interfaces in Lipid Langmuir-Blodgett Films Enhancing the Enzymatic Properties of Penicillinase for Biosensing Applications.

PubMed

Scholl, Fabio A; Morais, Paulo V; Gabriel, Rayla C; Schöning, Michael J; Siqueira, José R; Caseli, Luciano

2017-09-13

In this paper, carbon nanotubes (CNTs) were incorporated in penicillinase-phospholipid Langmuir and Langmuir-Blodgett (LB) films to enhance the enzyme catalytic properties. Adsorption of the penicillinase and CNTs at dimyristoylphosphatidic acid (DMPA) monolayers at the air-water interface was investigated by surface pressure-area isotherms, vibrational spectroscopy, and Brewster angle microscopy. The floating monolayers were transferred to solid supports through the LB technique, forming mixed DMPA-CNTs-PEN films, which were investigated by quartz crystal microbalance, vibrational spectroscopy, and atomic force microscopy. Enzyme activity was studied with UV-vis spectroscopy and the feasibility of the supramolecular device nanostructured as ultrathin films were essayed in a capacitive electrolyte-insulator-semiconductor (EIS) sensor device. The presence of CNTs in the enzyme-lipid LB film not only tuned the catalytic activity of penicillinase but also helped conserve its enzyme activity after weeks, showing increased values of activity. Viability as penicillin sensor was demonstrated with capacitance/voltage and constant capacitance measurements, exhibiting regular and distinctive output signals over all concentrations used in this work. These results may be related not only to the nanostructured system provided by the film, but also to the synergism between the compounds on the active layer, leading to a surface morphology that allowed a fast analyte diffusion because of an adequate molecular accommodation, which also preserved the penicillinase activity. This work therefore demonstrates the feasibility of employing LB films composed of lipids, CNTs, and enzymes as EIS devices for biosensing applications.

Deducing 2D crystal structure at the liquid/solid interface with atomic resolution: a combined STM and SFG study.

PubMed

McClelland, Arthur A; Ahn, Seokhoon; Matzger, Adam J; Chen, Zhan

2009-11-17

Sum frequency generation vibrational spectroscopy (SFG) has been applied to study two-dimensional (2D) crystals formed by an isophthalic acid diester on the surface of highly oriented pyrolytic graphite, providing complementary measurements to scanning tunneling microscopy (STM) and computational modeling. SFG results indicate that both aromatic and C=O groups in the 2D crystal tilt from the surface. This study demonstrates that a combination of SFG and STM techniques can be used to gain a more complete picture of 2D crystal structure, and it is necessary to consider solvent-2D crystal interactions and dynamics in the computer models to achieve an accurate representation of interfacial structure.

Inducing rostrum interfacial waves by fluid-solid coupling in a Chinese river dolphin (Lipotes vexillifer )

NASA Astrophysics Data System (ADS)

Song, Zhongchang; Zhang, Yu; Wei, Chong; Wang, Xianyan

2016-01-01

Through numerically solving the appropriate wave equations, propagation of biosonar signals in a Chinese river dolphin (baiji) was studied. The interfacial waves along the rostrum-tissue interfaces, including both compressional (longitudinal) and shear (transverse) waves in the solid rostrum through fluid-solid coupling were examined. The baiji's rostrum was found to effect acoustic beam formation not only as an interfacial wave generator but also as a sound reflector. The wave propagation patterns in the solid rostrum were found to significantly change the wave movement through the bone. Vibrations in the rostrum, expressed in solid displacement, initially increased but eventually decreased from posterior to anterior sides, indicating a complex physical process. Furthermore, the comparisons among seven cases, including the combination of (1) the rostrum, melon, and air sacs; (2) rostrum-air sacs; (3) rostrum-melon; (4) only rostrum; (5) air sacs-melon; (6) only air sacs; and (7) only melon revealed that the cases including the rostrum were better able to approach the complete system by inducing rostrum-tissue interfacial waves and reducing the differences in main beam angle and -3 dB beam width. The interfacial waves in the rostrum were considered complementary with reflection to determine the obbligato role of the rostrum in the baiji's biosonar emission. The far-field beams formed from complete fluid-solid models and non-fluid-solid models were compared to reveal the effects brought by the consideration of shear waves of the solid structures of the baiji. The results may provide useful information for further understanding the role of the rostrum in this odontocete species.

Inducing rostrum interfacial waves by fluid-solid coupling in a Chinese river dolphin (Lipotesvexillifer).

PubMed

Song, Zhongchang; Zhang, Yu; Wei, Chong; Wang, Xianyan

2016-01-01

Through numerically solving the appropriate wave equations, propagation of biosonar signals in a Chinese river dolphin (baiji) was studied. The interfacial waves along the rostrum-tissue interfaces, including both compressional (longitudinal) and shear (transverse) waves in the solid rostrum through fluid-solid coupling were examined. The baiji's rostrum was found to effect acoustic beam formation not only as an interfacial wave generator but also as a sound reflector. The wave propagation patterns in the solid rostrum were found to significantly change the wave movement through the bone. Vibrations in the rostrum, expressed in solid displacement, initially increased but eventually decreased from posterior to anterior sides, indicating a complex physical process. Furthermore, the comparisons among seven cases, including the combination of (1) the rostrum, melon, and air sacs; (2) rostrum-air sacs; (3) rostrum-melon; (4) only rostrum; (5) air sacs-melon; (6) only air sacs; and (7) only melon revealed that the cases including the rostrum were better able to approach the complete system by inducing rostrum-tissue interfacial waves and reducing the differences in main beam angle and -3 dB beam width. The interfacial waves in the rostrum were considered complementary with reflection to determine the obbligato role of the rostrum in the baiji's biosonar emission. The far-field beams formed from complete fluid-solid models and non-fluid-solid models were compared to reveal the effects brought by the consideration of shear waves of the solid structures of the baiji. The results may provide useful information for further understanding the role of the rostrum in this odontocete species.

Lattice vibration modes in type-II superlattice InAs/GaSb with no-common-atom interface and overlapping vibration spectra

NASA Astrophysics Data System (ADS)

Liu, Henan; Yue, Naili; Zhang, Yong; Qiao, Pengfei; Zuo, Daniel; Kesler, Ben; Chuang, Shun Lien; Ryou, Jae-Hyun; Justice, James D.; Dupuis, Russell

2015-06-01

Heterostructures like InAs /GaSb superlattices (SLs) are distinctly different from well-studied ones like GaAs /AlAs SLs in terms of band alignment, common interface atom, and phonon spectrum overlapping of the constituents, which manifests as stark differences in their electronic and vibrational properties. This paper reports a comprehensive examination of all four types of phonon modes (confined, quasiconfined, extended, and interface) that have long been predicted for the InAs /GaSb SL, with the observation and interpretation of a set of phonon modes by performing cleaved edge μ -Raman study with polarization analysis. Furthermore, we show a signature of symmetry reduction from D2 d for GaAs /AlAs SL to C2 v for InAs/GaSb SL revealed as a phonon-polariton effect.

Protein adsorption at the electrified air-water interface: implications on foam stability.

PubMed

Engelhardt, Kathrin; Rumpel, Armin; Walter, Johannes; Dombrowski, Jannika; Kulozik, Ulrich; Braunschweig, Björn; Peukert, Wolfgang

2012-05-22

The surface chemistry of ions, water molecules, and proteins as well as their ability to form stable networks in foams can influence and control macroscopic properties such as taste and texture of dairy products considerably. Despite the significant relevance of protein adsorption at liquid interfaces, a molecular level understanding on the arrangement of proteins at interfaces and their interactions has been elusive. Therefore, we have addressed the adsorption of the model protein bovine serum albumin (BSA) at the air-water interface with vibrational sum-frequency generation (SFG) and ellipsometry. SFG provides specific information on the composition and average orientation of molecules at interfaces, while complementary information on the thickness of the adsorbed layer can be obtained with ellipsometry. Adsorption of charged BSA proteins at the water surface leads to an electrified interface, pH dependent charging, and electric field-induced polar ordering of interfacial H(2)O and BSA. Varying the bulk pH of protein solutions changes the intensities of the protein related vibrational bands substantially, while dramatic changes in vibrational bands of interfacial H(2)O are simultaneously observed. These observations have allowed us to determine the isoelectric point of BSA directly at the electrolyte-air interface for the first time. BSA covered air-water interfaces with a pH near the isoelectric point form an amorphous network of possibly agglomerated BSA proteins. Finally, we provide a direct correlation of the molecular structure of BSA interfaces with foam stability and new information on the link between microscopic properties of BSA at water surfaces and macroscopic properties such as the stability of protein foams.

Thermodynamic Investigation of the Effect of Interface Curvature on the Solid-Liquid Equilibrium and Eutectic Point of Binary Mixtures.

PubMed

Liu, Fanghui; Zargarzadeh, Leila; Chung, Hyun-Joong; Elliott, Janet A W

2017-10-12

Thermodynamic phase behavior is affected by curved interfaces in micro- and nanoscale systems. For example, capillary freezing point depression is associated with the pressure difference between the solid and liquid phases caused by interface curvature. In this study, the thermal, mechanical, and chemical equilibrium conditions are derived for binary solid-liquid equilibrium with a curved solid-liquid interface due to confinement in a capillary. This derivation shows the equivalence of the most general forms of the Gibbs-Thomson and Ostwald-Freundlich equations. As an example, the effect of curvature on solid-liquid equilibrium is explained quantitatively for the water/glycerol system. Considering the effect of a curved solid-liquid interface, a complete solid-liquid phase diagram is developed over a range of concentrations for the water/glycerol system (including the freezing of pure water or precipitation of pure glycerol depending on the concentration of the solution). This phase diagram is compared with the traditional phase diagram in which the assumption of a flat solid-liquid interface is made. We show the extent to which nanoscale interface curvature can affect the composition-dependent freezing and precipitating processes, as well as the change in the eutectic point temperature and concentration with interface curvature. Understanding the effect of curvature on solid-liquid equilibrium in nanoscale capillaries has applications in the food industry, soil science, cryobiology, nanoporous materials, and various nanoscience fields.

Systems and methods for monitoring a solid-liquid interface

DOEpatents

Stoddard, Nathan G; Lewis, Monte A.; Clark, Roger F

2013-06-11

Systems and methods are provided for monitoring a solid-liquid interface during a casting process. The systems and methods enable determination of the location of a solid-liquid interface during the casting process.

Stability of the fluid interface in a Hele-Shaw cell subjected to horizontal vibrations

NASA Astrophysics Data System (ADS)

Lyubimova, T. P.; Lyubimov, D. V.; Sadilov, E. S.; Popov, D. M.

2017-07-01

The stability of the horizontal interface of two immiscible viscous fluids in a Hele-Shaw cell subject to gravity and horizontal vibrations is studied. The problem is reduced to the generalized Hill equation, which is solved analytically by the multiple scale method and numerically. The long-wave instability, the resonance (parametric resonance) excitation of waves at finite frequencies of vibrations (for the first three resonances), and the limit of high-frequency vibrations are studied analytically under the assumption of small amplitudes of vibrations and small viscosity. For finite amplitudes of vibrations, finite wave numbers, and finite viscosity, the study is performed numerically. The influence of the specific natural control parameters and physical parameters of the system on its instability threshold is discussed. The results provide extension to other results [J. Bouchgl, S. Aniss, and M. Souhar, Phys. Rev. E 88, 023027 (2013), 10.1103/PhysRevE.88.023027], where the authors considered a similar problem but took into account viscosity in the basic state and did not consider it in the equations for perturbations.

Experimentally quantifying anion polarizability at the air/water interface.

PubMed

Tong, Yujin; Zhang, Igor Ying; Campen, R Kramer

2018-04-03

The adsorption of large, polarizable anions from aqueous solution on the air/water interface controls important atmospheric chemistry and is thought to resemble anion adsorption at hydrophobic interfaces generally. While the favourability of adsorption of such ions is clear, quantifying adsorption thermodynamics has proven challenging because it requires accurate description of the structure of the anion and its solvation shell at the interface. In principle anion polarizability offers a structural window, but to the best of our knowledge there has so far been no experimental technique that allowed its characterization with interfacial specificity. Here, we meet this challenge using interface-specific vibrational spectroscopy of Cl-O vibrations of the [Formula: see text] anion at the air/water interface and report that the interface breaks the symmetry of the anion, the anisotropy of [Formula: see text]'s polarizability tensor is more than two times larger than in bulk water and concentration dependent, and concentration-dependent polarizability changes are consistent with correlated changes in surface tension.

The Twinkling Fractal Theory of the Glass Transition: Applications to Soft Matter

NASA Astrophysics Data System (ADS)

Wool, Richard

2012-02-01

The Twinkling Fractal Theory (TFT) of the glass transition has recently been demonstrated experimentally [J.F. Stanzione et al., J. Non Cryst. Sol., (2011, 357,311]. The hard to-soft matter transition is characterized by the presence of solid fractal clusters with liquid-like pools that are dynamically interchanging via their anharmonic intermolecular potentials with Boltzmann energy populations with a characteristic temperature dependent vibrational density of states g(φ) ˜ φ^df . The twinkling fractal frequencies φ cover a range of 10^12 Hz to 10-10Hz and the fractal solid clusters of size R have a lifetime τ ˜ R^Df/df, where the fractal dimension Df 2.4 and the fracton dimension df = 4/3. Here we explore its application to a number of soft matter issues. These include (a) Confinement effects on Tg reduction in thin films of thickness h, where by virtue of large cluster exclusion, δTg ˜ 1/h^Df/df; (b) Tg gradients near bulk surfaces, where the smaller clusters on the surface have a faster relaxation time; (c) Effect of twinkling surfaces on cell growth, where at T Tg + 20 C, there exists a twinkling fractal range that leads to bell-shaped enhancement of cell growth and chemical up-regulation via the twinkling surfaces ``communicating `` with the cells through their vibrations; and (d) adhesion above and below Tg where topological fluctuations associated with g(φ) promotes the development of nano-nails at the interface.

Role of anisotropy in determining stability of electrodeposition at solid-solid interfaces

NASA Astrophysics Data System (ADS)

Ahmad, Zeeshan; Viswanathan, Venkatasubramanian

2017-10-01

We investigate the stability of electrodeposition at solid-solid interfaces for materials exhibiting an anisotropic mechanical response. The stability of electrodeposition or resistance to the formation of dendrites is studied within a linear stability analysis. The deformation and stress equations are solved using the Stroh formalism and faithfully recover the boundary conditions at the interface. The stability parameter is used to quantify the stability of different solid-solid interfaces incorporating the full anisotropy of the elastic tensor of the two materials. Results show a high degree of variability in the stability parameter depending on the crystallographic orientation of the solids in contact, and point to opportunities for exploiting this effect in developing Li metal anodes.

Acoustic and vibrational damping in porous solids.

PubMed

Göransson, Peter

2006-01-15

A porous solid may be characterized as an elastic-viscoelastic and acoustic-viscoacoustic medium. For a flexible, open cell porous foam, the transport of energy is carried both through the sound pressure waves propagating through the fluid in the pores, and through the elastic stress waves carried through the solid frame of the material. For a given situation, the balance between energy dissipated through vibration of the solid frame, changes in the acoustic pressure and the coupling between the waves varies with the topological arrangement, choice of material properties, interfacial conditions, etc. Engineering of foams, i.e. designs built on systematic and continuous relationships between polymer chemistry, processing, micro-structure, is still a vision for the future. However, using state-of-the-art simulation techniques, multiple layer arrangements of foams may be tuned to provide acoustic and vibrational damping at a low-weight penalty. In this paper, Biot's modelling of porous foams is briefly reviewed from an acoustics and vibrations perspective with a focus on the energy dissipation mechanisms. Engineered foams will be discussed in terms of results from simulations performed using finite element solutions. A layered vehicle-type structure is used as an example.

Vibrational characterisation of a crystallised oligoaniline: a model compound of polyaniline

NASA Astrophysics Data System (ADS)

Quillard, Sophie; Corraze, Benoı̂t; Boyer, Marie Isabelle; Fayad, Elias; Louarn, Guy; Froyer, Gérard

2001-09-01

We present a detailed study on the vibrational properties of N,N‧-diphenyl-1,4-phenylenediamine in different crystalline forms. A new triclinic form of the molecule has been obtained through appropriate recrystallization procedure. This polymorphism of the crystalline state was associated to different vibrational features. These results are discussed with regards to the possible conformations of the molecule. In order to complete the study, thin solid films of these materials were also elaborated by vacuum sublimation of the molecule, upon selected conditions of rate, deposition and thickness. Spectroscopic measurements of these layers are showed and compared to those obtained on the crystalline solid forms. We performed convenient oxidation processes of this neutral N,N‧-diphenyl-1,4-phenylenediamine (powder and thin solid film) leading to the formation of the correspondent radical cation species. A comparison with radical cation generated in solution by electrochemical oxidative method is done. Vibrational characterisations of this doped oligomer were achieved in each case and finally, the observed differences are discussed in terms of conformation.

Vertical structures in vibrated wormlike micellar solutions

NASA Astrophysics Data System (ADS)

Epstein, Tamir; Deegan, Robert

2008-11-01

Vertically vibrated shear thickening particulate suspensions can support a free-standing interfaces oriented parallel to gravity. We find that shear thickening worm-like micellar solutions also support such vertical interfaces. Above a threshold in acceleration, the solution spontaneously accumulates into a labyrinthine pattern characterized by a well-defined vertical edge. The formation of vertical structures is of interest because they are unique to shear-thickening fluids, and they indicate the existence of an unknown stress bearing mechanism.

Structural and vibrational properties of solid nitromethane under high pressure by density functional theory.

PubMed

Liu, Hong; Zhao, Jijun; Wei, Dongqing; Gong, Zizheng

2006-03-28

The structural, vibrational, and electronic properties of solid nitromethane under hydrostatic pressure of up to 20 GPa have been studied using density functional theory. The changes of cell volume, the lattice constants, and the molecular geometry of solid nitromethane under hydrostatic loading are examined, and the bulk modulus B0 and its pressure derivative B0' are fitted from the volume-pressure relation. Our theoretical results are compared with available experiments. The change of electron band gap of nitromethane under high pressure is also discussed. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the nitromethane crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

Experimental determination of damping of plate vibrations in a viscous fluid

NASA Astrophysics Data System (ADS)

Egorov, A. G.; Kamalutdinov, A. M.; Nuriev, A. N.; Paimushin, V. N.

2017-05-01

A method of determining the aerodynamic-drag coefficient of flat vibrating plates from the vibrogram of free damping vibrations of cantilever-fixed duralumin samples has been developed. From the results of our experiments, simple approximating formulas determining the decrement of damping vibrations and the aerodynamic-drag coefficient through the dimensionless vibration amplitude and the Stokes parameter are proposed. The approach developed in this study for determining the aerodynamic-drag coefficient of a vibrating plate can be a useful alternative to purely hydrodynamic methods of finding the drag of vibrating solids.

Hybrid active vibration control of rotorbearing systems using piezoelectric actuators

NASA Technical Reports Server (NTRS)

Palazzolo, A. B.; Jagannathan, S.; Kascak, A. F.; Montague, G. T.; Kiraly, L. J.

1993-01-01

The vibrations of a flexible rotor are controlled using piezoelectric actuators. The controller includes active analog components and a hybrid interface with a digital computer. The computer utilizes a grid search algorithm to select feedback gains that minimize a vibration norm at a specific operating speed. These gains are then downloaded as active stillnesses and dampings with a linear fit throughout the operating speed range to obtain a very effective vibration control.

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.

Stacking fault energies of face-centered cubic concentrated solid solution alloys

DOE PAGES

Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen

2017-06-22

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp-to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of themore » vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.« less

Stacking fault energies of face-centered cubic concentrated solid solution alloys

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

Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp-to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of themore » vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.« less

Three-dimensional finite element analysis of acoustic instability of solid propellant rocket motors

NASA Technical Reports Server (NTRS)

Hackett, R. M.; Juruf, R. S.

1976-01-01

A three dimensional finite element solution of the acoustic vibration problem in a solid propellant rocket motor is presented. The solution yields the natural circular frequencies of vibration and the corresponding acoustic pressure mode shapes, considering the coupled response of the propellant grain to the acoustic oscillations occurring in the motor cavity. The near incompressibility of the solid propellant is taken into account in the formulation. A relatively simple example problem is solved in order to illustrate the applicability of the analysis and the developed computer code.

A continuum treatment of sliding in Eulerian simulations of solid-solid and solid-fluid interfaces

NASA Astrophysics Data System (ADS)

Subramaniam, Akshay; Ghaisas, Niranjan; Lele, Sanjiva

2017-11-01

A novel treatment of sliding is developed for use in an Eulerian framework for simulating elastic-plastic deformations of solids coupled with fluids. In this method, embedded interfacial boundary conditions for perfect sliding are imposed by enforcing the interface normal to be a principal direction of the Cauchy stress and appropriate consistency conditions ensure correct transmission and reflection of waves at the interface. This sliding treatment may be used either to simulate a solid-solid sliding interface or to incorporate an internal slip boundary condition at a solid-fluid interface. Sliding laws like the Coulomb friction law can also be incorporated with relative ease into this framework. Simulations of sliding interfaces are conducted using a 10th order compact finite difference scheme and a Localized Artificial Diffusivity (LAD) scheme for shock and interface capturing. 1D and 2D simulations are used to assess the accuracy of the sliding treatment. The Richmyer-Meshkov instability between copper and aluminum is simulated with this sliding treatment as a demonstration test case. Support for this work was provided through Grant B612155 from the Lawrence Livermore National Laboratory, US Department of Energy.

Vibrational Action Spectroscopy of Solids: New Surface-Sensitive Technique

NASA Astrophysics Data System (ADS)

Wu, Zongfang; Płucienik, Agata; Feiten, Felix E.; Naschitzki, Matthias; Wachsmann, Walter; Gewinner, Sandy; Schöllkopf, Wieland; Staemmler, Volker; Kuhlenbeck, Helmut; Freund, Hans-Joachim

2017-09-01

Vibrational action spectroscopy employing infrared radiation from a free-electron laser has been successfully used for many years to study the vibrational and structural properties of gas phase aggregates. Despite the high sensitivity of this method no relevant studies have yet been conducted for solid sample surfaces. We have set up an experiment for the application of this method to such targets, using infrared light from the free-electron laser of the Fritz Haber Institute. In this Letter, we present first results of this technique with adsorbed argon and neon atoms as messengers. We were able to detect surface-located vibrations of a thin V2O3(0 0 0 1 ) film on Au(111) as well as adsorbate vibrations, demonstrating that this method is highly surface sensitive. We consider that the dominant channel for desorption of the messenger atoms is direct inharmonic vibrational coupling, which is essentially insensitive to subsurface or bulk vibrations. Another channel is thermal desorption due to sample heating by absorption of infrared light. The high surface sensitivity of the nonthermal channel and its insensitivity to subsurface modes makes this technique an ideal tool for the study of surface-located vibrations.

Vibrational Action Spectroscopy of Solids: New Surface-Sensitive Technique.

PubMed

Wu, Zongfang; Płucienik, Agata; Feiten, Felix E; Naschitzki, Matthias; Wachsmann, Walter; Gewinner, Sandy; Schöllkopf, Wieland; Staemmler, Volker; Kuhlenbeck, Helmut; Freund, Hans-Joachim

2017-09-29

Vibrational action spectroscopy employing infrared radiation from a free-electron laser has been successfully used for many years to study the vibrational and structural properties of gas phase aggregates. Despite the high sensitivity of this method no relevant studies have yet been conducted for solid sample surfaces. We have set up an experiment for the application of this method to such targets, using infrared light from the free-electron laser of the Fritz Haber Institute. In this Letter, we present first results of this technique with adsorbed argon and neon atoms as messengers. We were able to detect surface-located vibrations of a thin V_{2}O_{3}(0001) film on Au(111) as well as adsorbate vibrations, demonstrating that this method is highly surface sensitive. We consider that the dominant channel for desorption of the messenger atoms is direct inharmonic vibrational coupling, which is essentially insensitive to subsurface or bulk vibrations. Another channel is thermal desorption due to sample heating by absorption of infrared light. The high surface sensitivity of the nonthermal channel and its insensitivity to subsurface modes makes this technique an ideal tool for the study of surface-located vibrations.

Lithium cell tests at Marshall Space Flight Center. [batteries for range safety and frustrum location aid in the shuttle solid rocket booster

NASA Technical Reports Server (NTRS)

Paschal, L. E.

1977-01-01

Three 18 AH Li-CF batteries with a polypropylene separator and using dimethyl sulfite in Li as F6 for the electrolyte will be placed in each shuttle solid rocket booster for range safety and frustrum location aid. Mechanical vibration, acceleration, random and design vibration, and discharge evaluation tests are discussed.

Voids at the tunnel-soil interface for calculation of ground vibration from underground railways

NASA Astrophysics Data System (ADS)

Jones, Simon; Hunt, Hugh

2011-01-01

Voids at the tunnel-soil interface are not normally considered when predicting ground vibration from underground railways. The soil is generally assumed to be continuously bonded to the outer surface of the tunnel to simplify the modelling process. Evidence of voids around underground railways motivated the study presented herein to quantify the level of uncertainty in ground vibration predictions associated with neglecting to include such voids at the tunnel-soil interface. A semi-analytical method is developed which derives discrete transfers for the coupled tunnel-soil model based on the continuous Pipe-in-Pipe method. The void is simulated by uncoupling the appropriate nodes at the interface to prevent force transfer between the systems. The results from this investigation show that relatively small voids ( 4 m×90∘) can significantly affect the rms velocity predictions in the near-field and moderately affect predictions in the far-field. Sensitivity of the predictions to void length and void sector angle are both deemed to be significant. The findings from this study suggest that the uncertainty associated with assuming a perfect bond at the tunnel-soil interface in an area with known voidage can reasonably reach ±5 dB and thus should be considered in the design process.

Magnetic Fields Can Control Heat and Sound

DTIC Science & Technology

2015-03-23

solids. When we talk to each other, the vocal chords of the speaker vibrate , causing the air coming from his lungs to vibrate as well. This creates...Physics, and Materials Science & Engineering at The Ohio State University Sound is carried by periodic vibrations of atoms in gases, liquids and...sound waves, which then propagate through the air until they hit a listener’s eardrums and make them vibrate as well. From these vibrations , the listener

Dynamic stabilization of classical Rayleigh-Taylor instability

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

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

2011-09-15

Dynamic stabilization of classical Rayleigh-Taylor instability is studied by modeling the interface vibration with the simplest possible wave form, namely, a sequence of Dirac deltas. As expected, stabilization results to be impossible. However, in contradiction to previously reported results obtained with a sinusoidal driving, it is found that in general the perturbation amplitude is larger than in the classical case. Therefore, no beneficial effect can be obtained from the vertical vibration of a Rayleigh-Taylor unstable interface between two ideal fluids.

Structural and thermal interface characteristics of Stirling cycle cryocoolers for space applications

NASA Technical Reports Server (NTRS)

Boyle, R.; James, E.; Miller, P.; Arillo, V.; Sparr, L.; Castles, S.

1991-01-01

Integration of a Stirling cycle cryocooler into a flight system will require careful attention to the thermal, structural, and electrical interfaces between the cryocooler, the instrument and the spacecraft. These issues are currently under investigation by National Aeronautics and Space Administration/Goddard Space Flight Center personnel in laboratory tests of representative longlife cryocoolers. An 80 K cryocooler has been instrumented as a testbed for vibration control systems characterization. Initial vibration data using a new six-DOF force dynamometer is presented in this report.

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

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

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

2010-11-15

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

Molecular dynamics study of structure and vibrational spectra at zwitterionoic lipid/aqueous KCl, NaCl, and CaCl2 solution interfaces

NASA Astrophysics Data System (ADS)

Ishiyama, Tatsuya; Shirai, Shinnosuke; Okumura, Tomoaki; Morita, Akihiro

2018-06-01

Molecular dynamics (MD) simulations of KCl, NaCl, and CaCl2 solution/dipalmytoylphosphatidylcholine lipid interfaces were performed to analyze heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectra in relation to the interfacial water structure. The present MD simulation well reproduces the experimental spectra and elucidates a specific cation effect on the interfacial structure. The K+, Na+, and Ca2+ cation species penetrate in the lipid layer more than the anions in this order, due to the electrostatic interaction with negative polar groups of lipid, and the electric double layer between the cations and anions cancels the intrinsic orientation of water at the water/lipid interface. These mechanisms explain the HD-VSFG spectrum of the water/lipid interface and its spectral perturbation by adding the ions. The lipid monolayer reverses the order of surface preference of the cations at the solution/lipid interface from that at the solution/air interface.

Phonon Transport at Crystalline Si/Ge Interfaces: The Role of Interfacial Modes of Vibration

PubMed Central

Gordiz, Kiarash; Henry, Asegun

2016-01-01

We studied the modal contributions to heat conduction at crystalline Si and crystalline Ge interfaces and found that more than 15% of the interface conductance arises from less than 0.1% of the modes in the structure. Using the recently developed interface conductance modal analysis (ICMA) method along with a new complimentary methodology, we mapped the correlations between modes, which revealed that a small group of interfacial modes, which exist between 12–13 THz, exhibit extremely strong correlation with other modes in the system. It is found that these interfacial modes (e.g., modes with large eigen vectors for interfacial atoms) are enabled by the degree of anharmonicity near the interface, which is higher than in the bulk, and therefore allows this small group of modes to couple to all others. The analysis sheds light on the nature of localized vibrations at interfaces and can be enlightening for other investigations of localization. PMID:26979787

A quantitative study of factors influencing lamellar eutectic morphology during solidification

NASA Technical Reports Server (NTRS)

Kaukler, W. F. S.

1981-01-01

The factors that influence the shape of the solid-liquid interface of a lamellar binary eutectic alloy are evaluated. Alloys of carbon tetrabromide and hexachloroethane which serve as a transparent analogue of lamellar metallic eutectics are used. The observed interface shapes are analyzed by computer-aided methods. The solid-liquid interfacial free energies of each of the individual phases comprising the eutectic system are measured as a function of composition using a 'grain boundary groove' technique. The solid-liquid interfacial free energy of the two phases are evaluated directly from the eutectic interface. The phase diagram for the system, the heat of fusion as a function of composition, and the density as a function of composition are measured. The shape of the eutectic interface is controlled mainly by the solid-liquid and solid-solid interfacial free energy relationships at the interface and by the temperature gradient present, rather than by interlamellar diffusion in the liquid at the interface, over the range of growth rates studied.

Effects of Noise and Vibration on the Solid to Liquid Fluidization Transition in Small Dense Granular Systems Under Shear

NASA Astrophysics Data System (ADS)

Melhus, Martin Frederic

2011-07-01

Granular materials exhibit bulk properties that are distinct from conventional solids, liq- uids, and gases, due to the dissipative nature of the inter-granular forces. Understanding the fundamentals of granular materials draws upon and gives insight into many fields at the current frontiers of physics, such as plasticity of solids, fracture and friction, com- plex systems such as colloids, foams and suspensions, and a variety of biological systems. Particulate flows are widespread in geophysics, and are also essential to many industries. Despite the importance of these phenomena, we lack a theoretical model that explains most behaviors of granular materials. Since granular assemblies are highly dissipative, they are often far from mechanical equilibrium, making most classical analyses inappli- cable. A theory for dilute granular systems exists, but for dense granular systems (by far the majority of granular systems in the real world) no comparable theory is accepted. We approach this problem by examining the fluidization, or transition from solid to liquid, in dense granular systems. In this study, the separate effects of random noise and vibration on the static to flowing transition of a dense granular assembly under planar shear is studied numerically using soft contact particle dynamics simulations in two dimensions. We focus on small systems in a thin planar Couette cell, examining the bistable region while increasing shear, with varying amounts of random noise or vibration, and determine the statistics of the shear required for the onset of flow. We find that the applied power is the key parameter in determining the magnitude of the effects of the noise or vibration, with vibration frequency also having an influence. Similarities and differences between noise and vibration are determined, and the results compare favorably with a two phase model for dense granular flow.

Ambient-Pressure X-ray Photoelectron Spectroscopy to Characterize the Solid/Liquid Interface: Probing the Electrochemical Double Layer

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

Favaro, Marco; Liu, Zhi; Crumlin, Ethan J.

Ambient-pressure X-ray photoelectron spectroscopy (APXPS) has contributed greatly to a wide range of research fields, including environmental science, catalysis, and electrochemistry, to name a few. The use of this technique at synchrotron facilities primarily focused on probing the solid/gas interface; however, it quickly advanced to the probing of liquid/vapor interfaces and solid/liquid interfaces through an X-ray-transparent window. Most recently, combining APXPS with “Tender” X-rays (~2.5 keV to 8 keV) on beamline 9.3.1 at the Advanced Light Source in Lawrence Berkeley National Laboratory (which can generate photoelectrons with much longer inelastic mean free paths) has enabled us to probe the solid/liquidmore » interface without needing a window. This innovation allows us to probe interfacial chemistries of electrochemically controlled solid/liquid interfaces undergoing charge transfer reactions. Lastly, these advancements have transitioned APXPS from a traditional surface science tool to an essential interface science technique.« less

Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study

DOE PAGES

Sun, Yang; Zhang, Feng; Ye, Zhuo; ...

2016-07-12

The structural ordering at solid-liquid interfaces far from equilibrium is studied with molecular dynamics simulations for the Al-Sm system. Using the van-Hove self-correlation function as the criterion to identify attachment/detachment events that occur at the interface, we are able to determine the time-dependent interface position, and characterize the detailed interfacial structure ordering surrounding the attached atoms. For the interface between an undercooled Al90Sm10 liquid and a metastable cubic structure, the solid induces the crystalline order of the cubic phase in the liquid layers, promoting the continuous growth of the crystal phase. When the same liquid is put in contact withmore » f.c.c. Al, Sm from the liquid can still attach to the solid interface despite its insolubility in the Al lattice. Non-f.c.c. order is revealed surrounding the attached Sm atoms. Lastly, we show that the local structure ordering at interface is highly correlated to solid packing and liquid ordering.« less

Ambient-Pressure X-ray Photoelectron Spectroscopy to Characterize the Solid/Liquid Interface: Probing the Electrochemical Double Layer

DOE PAGES

Favaro, Marco; Liu, Zhi; Crumlin, Ethan J.

2017-03-31

Ambient-pressure X-ray photoelectron spectroscopy (APXPS) has contributed greatly to a wide range of research fields, including environmental science, catalysis, and electrochemistry, to name a few. The use of this technique at synchrotron facilities primarily focused on probing the solid/gas interface; however, it quickly advanced to the probing of liquid/vapor interfaces and solid/liquid interfaces through an X-ray-transparent window. Most recently, combining APXPS with “Tender” X-rays (~2.5 keV to 8 keV) on beamline 9.3.1 at the Advanced Light Source in Lawrence Berkeley National Laboratory (which can generate photoelectrons with much longer inelastic mean free paths) has enabled us to probe the solid/liquidmore » interface without needing a window. This innovation allows us to probe interfacial chemistries of electrochemically controlled solid/liquid interfaces undergoing charge transfer reactions. Lastly, these advancements have transitioned APXPS from a traditional surface science tool to an essential interface science technique.« less

Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-Azomethane

DOE PAGES

Gaenko, Alexander; DeFusco, Albert; Varganov, Sergey A.; ...

2014-10-20

This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabilities of the combined programs are demonstrated with a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane. Energies, gradients, and nonadiabatic coupling matrix elements were obtained with the state-averaged complete active space self-consistent field method, as implemented in GAMESS. The influence of initial vibrational excitationmore » on the outcome of the photoinduced isomerization is explored. Increased vibrational excitation in the CNNC torsional mode shortens the excited state lifetime. Depending on the degree of vibrational excitation, the excited state lifetime varies from ~60–200 fs. As a result, these short lifetimes are in agreement with time-resolved photoionization mass spectroscopy experiments.« less

Bubbling in vibrated granular films.

PubMed

Zamankhan, Piroz

2011-02-01

With the help of experiments, computer simulations, and a theoretical investigation, a general model is developed of the flow dynamics of dense granular media immersed in air in an intermediate regime where both collisional and frictional interactions may affect the flow behavior. The model is tested using the example of a system in which bubbles and solid structures are produced in granular films shaken vertically. Both experiments and large-scale, three-dimensional simulations of this system are performed. The experimental results are compared with the results of the simulation to verify the validity of the model. The data indicate evidence of formation of bubbles when peak acceleration relative to gravity exceeds a critical value Γ(b). The air-grain interfaces of bubblelike structures are found to exhibit fractal structure with dimension D=1.7±0.05.

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.

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

NASA Astrophysics Data System (ADS)

Ahmad, Zeeshan; Viswanathan, Venkatasubramanian

2017-08-01

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

Convection-induced distortion of a solid-liquid interface

NASA Technical Reports Server (NTRS)

Schaefer, R. J.; Coriell, S. R.

1984-01-01

Measurements of convective flow fields and solid-liquid interface shapes during the solidification of a pure and a slightly alloyed transparent material reveal that the convective transport of solute can cause a macroscopic depression to develop in the solid-liquid interface. This effect occurs under conditions close to those which are predicted to produce morphological instability of a planar interface. A cellular or dendritic microstructure later develops within the interface depression. The convection is attributed to the effect of radial temperature gradients in the crystal growth apparatus.

Role of anisotropy in determining stability of electrodeposition at solid-solid interfaces

DOE PAGES

Ahmad, Zeeshan; Viswanathan, Venkatasubramanian

2017-10-24

Here, we investigate the stability of electrodeposition at solid-solid interfaces for materials exhibiting an anisotropic mechanical response. The stability of electrodeposition or resistance to the formation of dendrites is studied within a linear stability analysis. The deformation and stress equations are solved using the Stroh formalism and faithfully recover the boundary conditions at the interface. The stability parameter is used to quantify the stability of different solid-solid interfaces incorporating the full anisotropy of the elastic tensor of the two materials. Our results show a high degree of variability in the stability parameter depending on the crystallographic orientation of the solidsmore » in contact, and point to opportunities for exploiting this effect in developing Li metal anodes.« less

Extending the Local Mode Hamiltonian Into the Condensed Phase: Using Vibrational Sum Frequency Generation to Study the Benzene-Air Interface

NASA Astrophysics Data System (ADS)

Johnson, Britta; Sibert, Edwin

2017-06-01

Surfaces and interfaces play an important role in understanding many chemical process; they also contain molecular configurations and vibrations that are unique compared to those seen in the bulk and gas phases. Sum frequency generated (SFG) vibrational spectroscopy provides an incredibly detailed picture of these interfaces. In particular, the CH stretch region of the spectrum contains an extensive degree of information about the molecular vibrations and arrangements at the surface or interface. The presence of a strong bandwidth SFG signal for the benzene/air interface has generated controversy since it was discovered; since benzene is centrosymmetric, no SFG signal is expected. It has been hypothesized that this signal is primarily a result of bulk contributions that results from electric quadrupole transitions. Our work focuses on testing this conclusion by calculating a theoretical VSF spectrum from pure surface contributions using a mixed quantum/classical local mode Hamiltonian. We take as a starting point our local mode CH/OH stretch Hamiltonian, that was previously used to study alkylbenzenes, benzene-(H_2O)_n, and DPOE-water clusters, and extend it to the condensed phase by including shifts in the intensities and frequencies as a function of the environment. This environment is modeled using a SAPT-based force-field that accurately reproduces the quadrupole for the benzene dimer. A series of independent time-dependent trajectories are used to obtain an ensemble of surface configurations and calculate the appropriate correlation functions. These correlations functions allow us to determine the origins of the VSF signal. Our talk will focus on the challenges of extending our local mode Hamiltonian into the condensed phase.

Vibrational spectroscopy of water at interfaces

PubMed Central

Skinner, J. L.; Pieniazek, P. A.; Gruenbaum, S. M.

2011-01-01

Conspectus Recent experimental advances in vibrational spectroscopy, such as ultrafast pulses and heterodyne detection, have made it possible to probe the structure and dynamics of bulk and interfacial water in unprecedented detail. We consider three aqueous interfaces: the water liquid/vapor interface, the interface between water and the surfactant headgroups of reverse micelles, and the interface between water and the lipid headgroups of aligned multi-bilayers. In the first case, sum-frequency spectroscopy is used to probe the interface, while in the second and third cases, the confined water pools are sufficiently small that techniques of bulk spectroscopy such as FTIR, pump-probe, 2DIR, etc. can be used to probe the interfacial water. In this review, we discuss our attempts to model these three systems and interpret the existing experiments. In particular, for the water liquid/vapor interface we find that three-body interactions are essential for reproducing the experimental sum-frequency spectrum, and presumably for the structure of the interface as well. The observed spectrum is interpreted as arising from overlapping and cancelling positive and negative contributions from molecules in different hydrogen-bonding environments. For the reverse micelles, our theoretical models confirm that the experimentally observed blue shift of the water OD stretch (for dilute HOD in H2O) arises from weaker hydrogen bonding to sulfonate oxygens. We interpret the observed slow-down in water rotational dynamics as arising from curvature-induced frustration. For the water confined between lipid bilayers, our theoretical models confirm that the experimentally observed red shift of the water OD stretch arises from stronger hydrogen bonding to phosphate oxygens. We develop a model for heterogeneous vibrational lifetime distributions, and implement the model to calculate isotropic and anisotropic pump-probe decays, and compare with experiment. PMID:22032305

Behavior of ceramic particles at the solid-liquid metal interface in metal matrix composites

NASA Technical Reports Server (NTRS)

Stefanescu, D. M.; Dhindaw, B. K.; Kacar, S. A.; Moitra, A.

1988-01-01

Directional solidification results were obtained in order to investigate particle behavior at the solid-liquid interface in Al-2 pct Mg (cellular interface) and Al-6.1 pct Ni (eutectic interface) alloys. It is found that particles can be entrapped in the solid if adequate solidification rates and temperature gradients are used. Model results showed critical velocity values slightly higher than those obtained experimentally.

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

Altshuler, Gennady; Manor, Ofer, E-mail: manoro@technion.ac.il

A MHz vibration, or an acoustic wave, propagating in a solid substrate may support the convective spreading of a liquid film. Previous studies uncovered this ability for fully wetting silicon oil films under the excitation of a MHz Rayleigh surface acoustic wave (SAW), propagating in a lithium niobate substrate. Partially wetting de-ionized water films, however, appeared immune to this spreading mechanism. Here, we use both theory and experiment to reconsider this situation and show partially wetting water films may spread under the influence of a propagating MHz vibration. We demonstrate distinct capillary and convective (vibrational/acoustic) spreading regimes that are governedmore » by a balance between convective and capillary mechanisms, manifested in the non-dimensional number θ{sup 3}/We, where θ is the three phase contact angle of the liquid with the solid substrate and We ≡ ρU{sup 2}H/γ; ρ, γ, H, and U are the liquid density, liquid/vapour surface tension, characteristic film thickness, and the characteristic velocity amplitude of the propagating vibration on the solid surface, respectively. Our main finding is that the vibration will support a continuous spreading motion of the liquid film out of a large reservoir if the convective mechanism prevails (θ{sup 3}/We < 1); otherwise (θ{sup 3}/We > 1), the dynamics of the film is governed by the capillary mechanism.« less

Directional solidification of Pb-Sn eutectics with vibration

NASA Technical Reports Server (NTRS)

Caram, Rubens; Banan, Mohsen; Wilcox, William R.

1991-01-01

Pb-Sn eutectic alloy was directionally solidified at 1.4 to 3.2 cm/hr with forced convection induced by axial vibration of the growth ampoule with a frequency of 10 to 40 Hz and an amplitude of 0.5 to 1.0 mm. To determine the exact growth rate, an interface demarcation technique was applied. The lamellar spacing was increased 10 to 40 percent in ingots solidified with vibration compared to those solidified without vibration. The number of grain boundaries was increased by vibration. The average intensity of convection in the melt under axial vibration of the ampoule was estimated by comparing the experimental results with a theoretical model.

Force Limited Vibration Testing

NASA Technical Reports Server (NTRS)

Scharton, Terry; Chang, Kurng Y.

2005-01-01

This slide presentation reviews the concept and applications of Force Limited Vibration Testing. The goal of vibration testing of aerospace hardware is to identify problems that would result in flight failures. The commonly used aerospace vibration tests uses artificially high shaker forces and responses at the resonance frequencies of the test item. It has become common to limit the acceleration responses in the test to those predicted for the flight. This requires an analysis of the acceleration response, and requires placing accelerometers on the test item. With the advent of piezoelectric gages it has become possible to improve vibration testing. The basic equations have are reviewed. Force limits are analogous and complementary to the acceleration specifications used in conventional vibration testing. Just as the acceleration specification is the frequency spectrum envelope of the in-flight acceleration at the interface between the test item and flight mounting structure, the force limit is the envelope of the in-flight force at the interface . In force limited vibration tests, both the acceleration and force specifications are needed, and the force specification is generally based on and proportional to the acceleration specification. Therefore, force limiting does not compensate for errors in the development of the acceleration specification, e.g., too much conservatism or the lack thereof. These errors will carry over into the force specification. Since in-flight vibratory force data are scarce, force limits are often derived from coupled system analyses and impedance information obtained from measurements or finite element models (FEM). Fortunately, data on the interface forces between systems and components are now available from system acoustic and vibration tests of development test models and from a few flight experiments. Semi-empirical methods of predicting force limits are currently being developed on the basis of the limited flight and system test data. A simple two degree of freedom system is shown and the governing equations for basic force limiting results for this system are reviewed. The design and results of the shuttle vibration forces (SVF) experiments are reviewed. The Advanced Composition Explorer (ACE) also was used to validate force limiting. Test instrumentation and supporting equipment are reviewed including piezo-electric force transducers, signal processing and conditioning systems, test fixtures, and vibration controller systems. Several examples of force limited vibration testing are presented with some results.

Low vibration laboratory with a single-stage vibration isolation for microscopy applications.

PubMed

Voigtländer, Bert; Coenen, Peter; Cherepanov, Vasily; Borgens, Peter; Duden, Thomas; Tautz, F Stefan

2017-02-01

The construction and the vibrational performance of a low vibration laboratory for microscopy applications comprising a 100 ton floating foundation supported by passive pneumatic isolators (air springs), which rest themselves on a 200 ton solid base plate, are discussed. The optimization of the air spring system leads to a vibration level on the floating floor below that induced by an acceleration of 10 ng for most frequencies. Additional acoustic and electromagnetic isolation is accomplished by a room-in-room concept.

Liquid phase stabilization versus bubble formation at a nanoscale curved interface

NASA Astrophysics Data System (ADS)

Schiffbauer, Jarrod; Luo, Tengfei

2018-03-01

We investigate the nature of vapor bubble formation near a nanoscale-curved convex liquid-solid interface using two models: an equilibrium Gibbs model for homogenous nucleation, and a nonequilibrium dynamic van der Waals-diffuse-interface model for phase change in an initially cool liquid. Vapor bubble formation is shown to occur for sufficiently large radius of curvature and is suppressed for smaller radii. Solid-fluid interactions are accounted for and it is shown that liquid-vapor interfacial energy, and hence Laplace pressure, has limited influence over bubble formation. The dominant factor is the energetic cost of creating the solid-vapor interface from the existing solid-liquid interface, as demonstrated via both equilibrium and nonequilibrium arguments.

A solid-state digital temperature recorder for space use

NASA Technical Reports Server (NTRS)

Westbrook, R. M.; Bennett, L. D.; Steinhaver, R. A.; Deboo, G. J.

1981-01-01

A solid-state, digital, temperature recorder has been developed for use in space experiments. The recorder is completely self-contained and includes a temperature sensor; all necessary electronics for signal conditioning, processing, storing, control and timing; and a battery power supply. No electrical interfacing with the particular spacecraft on which the unit is used is required. The recorder is small, light, and sturdy, and has no moving parts. It uses only biocompatible materials and has passed vibration and shock spaceflight qualification tests. The unit is capable of storing 2048, -10 to +45 C, 8-bit temperature measurements taken at intervals selectable by factors of 2 from 1.875 to 240 min; data can be retained for at least 6 months. The basic recorder can be simplified to accommodate a variety of applications by adding memory to allow more data to be recorded, by changing the front end to permit measurements other than temperature to be made, and by using different batteries to realize various operating periods. Stored flight data are read out from the recorder by means of a ground read-out unit.

Indirect measurement of the solid/liquid interface using the minimization technique

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

Choi, H.; Chun, M.

1985-11-01

The phenomenon of solidification of a flowing fluid in a vertical tube is closely related to the relocation dynamics of molten nuclear fuels in hypothetical core-disruptive accidents of a liquid-metal fast breeder reactor. The knowledge of the transient shape and the position of the liquid/solid interface is of practical importance in analysis of phase change processes. Sparrow and Broadbent directly measured the solid liquid interface via experiments, whereas Viskanta observed the solid/liquid interface motion via a photographic method. In this paper, a new method to predict the transient position of the solid/liquid interface is developed. This method is based onmore » the minimization technique. To use this method one needs the temperature of the wall on which the phase change is to take place. The new technique is useful, in particular, for the case of inward solidification of a flowing fluid in a tube where direct measurement of the solid/liquid interface is not possible, whereas the tube wall temperature measurement is relatively easy.« less

Effects of poroelastic coefficients on normal vibration modes in vocal-fold tissues.

PubMed

Tao, Chao; Liu, Xiaojun

2011-02-01

The vocal-fold tissue is treated as a transversally isotropic fluid-saturated porous material. Effects of poroelastic coefficients on eigenfrequencies and eigenmodes of the vocal-fold vibration are investigated using the Ritz method. The study demonstrates that the often-used elastic model is only a particular case of the poroelastic model with an infinite fluid-solid mass coupling parameter. The elastic model may be considered appropriate for the vocal-fold tissue when the absolute value of the fluid-solid mass coupling parameter is larger than 10(5) kg/m(3). Otherwise, the poroelastic model may be more accurate. The degree of compressibility of the vocal tissue can also been described by the poroelastic coefficients. Finally, it is revealed that the liquid and solid components in a poroelastic model could have different modal shapes when the coupling between them is weak. The mode decoupling could cause desynchronization and irregular vibration of the folds.

Dynamics and mechanisms of interfacial photoinduced electron transfer processes of third generation photovoltaics and photocatalysis.

PubMed

Bauer, Christophe; Teuscher, Joël; Brauer, Jan C; Punzi, Angela; Marchioro, Arianna; Ghadiri, Elham; De Jonghe, Jelissa; Wielopolski, Mateusz; Banerji, Natalie; Moser, Jacques E

2011-01-01

Photoinduced electron transfer (PET) across molecular/bulk interfaces has gained attention only recently and is still poorly understood. These interfaces offer an excellent case study, pertinent to a variety of photovoltaic systems, photo- and electrochemistry, molecular electronics, analytical detection, photography, and quantum confinement devices. They play in particular a key role in the emerging fields of third-generation photovoltaic energy converters and artificial photosynthetic systems aimed at the production of solar fuels, creating a need for a better understanding and theoretical treatment of the dynamics and mechanisms of interfacial PET processes. We aim to achieve a fundamental understanding of these phenomena by designing experiments that can be used to test and alter modern theory and computational modeling. One example illustrating recent investigations into the details of the ultrafast processes that form the basis for photoinduced charge separation at a molecular/bulk interface relevant to dye-sensitized solar cells is briefly presented here: Kinetics of interfacial PET and charge recombination processes were measured by fs and ns transient spectroscopy in a heterogeneous donor-bridge-acceptor (D-B-A) system, where D is a Ru(II)(terpyridyl-PO3)(NCS)3 complex, B an oligo-p-phenylene bridge, and A nanocrystalline TiO2. The forward ET reaction was found to be faster than vibrational relaxation of the vibronic excited state of the donor. Instead, the back ET occurred on the micros time scale and involved fully thermalized species. The D-A distance dependence of the electron transfer rate was studied by varying the number of p-phenylene units contained in the bridge moiety. The remarkably low damping factor beta = 0.16 angstroms(-1) observed for the ultrafast charge injection from the dye excited state into the conduction band of TiO2 is attributed to the coupling of electron tunneling with nonequilibrium vibrations redistributed on the bridge, giving rise to polaronic transport of charges from the donor ligand to the acceptor solid oxide surface.

Directional solidification of Pb-Sn eutectic with vibration

NASA Technical Reports Server (NTRS)

Caram, Rubens; Banan, Mohsen; Wilcox, William R.

1991-01-01

Pb-Sn eutectic alloy was directionally solidified at 1.4 to 3.2 cm/hr with forced convection induced by axial vibration of the growth ampoule with a frequency of 10 to 40 Hz and an amplitude of 0.5 to 1.0 mm. To determine the exact growth rate, an interface demarcation technique was applied. The lamellar spacing was increased 10 to 40 percent in ingots solidified with vibration compared to those solidified without vibration. The average intensity of convection in the melt under axial vibration of the ampoule was estimated by comparing the experimental results with a theoretical model.

Self-assembly of a surfactin nanolayer at solid-liquid and air-liquid interfaces.

PubMed

Onaizi, Sagheer A; Nasser, M S; Al-Lagtah, Nasir M A

2016-05-01

Surfactin, a sustainable and environmentally friendly surface active agent, is used as a model to study the adsorption of biosurfactants at hydrophobic and hydrophilic solid-liquid interfaces as well as the air-liquid interface. Surfactin adsorption was monitored as a function of time and concentration using surface plasmon resonance (SPR) technique in the case of the solid-liquid interfaces or the drop shape analysis (DSA) technique in the case of the air-liquid interface. The results obtained in this study showed that surfactin adsorption at the "hard" hydrophobic (functionalized with octadecanethiol) solid-liquid and the "soft" air-liquid interface were 1.12 ± 0.01 mg m(-2) (area per molecule of 157 ± 2 Å(2)) and 1.11 ± 0.05 mg m(-2) (area per molecule of 159 ± 7 Å(2)), respectively, demonstrating the negligible effect of the interface "hardness" on surfactin adsorption. The adsorption of surfactin at the hydrophilic (functionalized with β-mercaptoethanol) solid-liquid interface was about threefold lower than its adsorption at the hydrophobic-liquid interfaces, revealing the importance of hydrophobic interaction in surfactin adsorption process. The affinity constant of surfactin for the investigated interfaces follows the following order: air > octadecanethiol > β-mercaptoethanol. Biosurfactants, such as surfactin, are expected to replace the conventional fossil-based surfactants in several applications, and therefore the current study is a contribution towards the fundamental understanding of biosurfactant behavior, on a molecular level, at hydrophobic and hydrophilic solid-liquid interfaces in addition to the air-liquid interface. Such understanding might aid further optimization of the utilization of surfactin in a number of industrial applications such as enhanced oil recovery, bioremediation, and detergency.

Hardware interface unit for control of shuttle RMS vibrations

NASA Technical Reports Server (NTRS)

Lindsay, Thomas S.; Hansen, Joseph M.; Manouchehri, Davoud; Forouhar, Kamran

1994-01-01

Vibration of the Shuttle Remote Manipulator System (RMS) increases the time for task completion and reduces task safety for manipulator-assisted operations. If the dynamics of the manipulator and the payload can be physically isolated, performance should improve. Rockwell has developed a self contained hardware unit which interfaces between a manipulator arm and payload. The End Point Control Unit (EPCU) is built and is being tested at Rockwell and at the Langley/Marshall Coupled, Multibody Spacecraft Control Research Facility in NASA's Marshall Space Flight Center in Huntsville, Alabama.

Analysis of dry friction damping characteristics for short cylindrical shell structures

NASA Astrophysics Data System (ADS)

Wang, Nengmao; Wang, Yanrong

2018-05-01

An efficient mathematical model to describe the friction of short cylindrical shell structures with a dry friction damping sleeve is proposed. The frictional force in the circumference and axial direction is caused by the opposing bending strains at the interface. Slipping will occur at part region of the interface and the mathematic model of the slipping region is established. Ignoring the effect of contact stiffness on the vibration analysis, the friction energy dissipation capability of damping sleeve would be calculated. Structural vibration mode, positive pressure at the interface and vibration stress of the short cylindrical shell structures is analyzed as influence factors to the critical damping ratio. The results show that the circumferential friction energy dissipation is more sensitive to the number of nodal diameter, and the circumferential friction damping ratio increases rapidly with the number of nodal diameter. The slipping frictional force would increase along with the positive pressure, but the slipping region would decrease with it. The peak damping ratio keeps nearly constant. But the vibration stress corresponding to peak damping ratio would increases with the positive pressure. The dry friction damping ratio of damping sleeve contains the effect of frictional force in the circumference and axial direction, and the axial friction plays a major role.

Relaxation of Vibrationally Excited States in Solid Binary Carbonate-Sulfate Systems

NASA Astrophysics Data System (ADS)

Aliev, A. R.; Akhmedov, I. R.; Kakagasanov, M. G.; Aliev, Z. A.; Gafurov, M. M.; Rabadanov, K. Sh.; Amirov, A. M.

2018-02-01

The processes of molecular relaxation in solid binary carbonate-sulfate systems, such as Li2CO3-Li2SO4, Na2CO3-Na2SO4, K2CO3-K2SO4, have been studied by Raman spectroscopy. It has been revealed that the relaxation time of CO 3 2- anion vibration ν1(A) in a binary system is higher than in an individual carbonate. It is shown that an increase in the relaxation rate may be explained by the existence of an additional mechanism of the relaxation of vibrationally excited states of a carbonate anion. This mechanism is associated with the excitation of the vibration of another anion (SO 4 2- ) and the "birth" of a lattice phonon. It has been established that the condition for the implementation of such a relaxation mechanism is that the difference between the frequencies of these vibrations must correspond to the region of a rather high density of phonon spectrum states.

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

Structural phase transitions and time-resolved dynamics of solid-supported interfacial methanol observed by reflection electron diffraction

NASA Astrophysics Data System (ADS)

Yang, Ding-Shyue; He, Xing; Wu, Chengyi

Due to their large scattering cross sections with matter, electrons are suitable for contactless probing of solid-supported surface assemblies, especially in a reflection geometry. Direct visualization of assembly structures through electron diffraction further enables studies of ultrafast structural dynamics through the pump-probe scheme as well as discoveries of hidden phase changes in equilibrium that have been obscure in spectroscopic measurements. In this presentation, we report our first observation of unique two-stage transformations of interfacial methanol on smooth hydrophobic surfaces. The finding may reconcile the inconsistent previous reports of the crystallization temperature using various indirect methods. Dynamically, energy transfer across a solid-molecule interface following photoexcitation of the substrate is found to be highly dependent on the structure of interfacial methanol. If it is only 2-dimensionally ordered, as the film thickness increases, a prolonged time in the decrease of diffraction intensity is seen, signifying an inefficient vibrational coupling in the surface normal direction. Implications of the dynamics results and an outlook of interfacial studies using time-resolved and averaged electron diffraction will be discussed. We gratefully acknowledge the support from the R. A. Welch Foundation (Grant No. E-1860), the Donors of the American Chemical Society Petroleum Research Fund (ACS-PRF), and the University of Houston.

Laser-induced vibration of a thin soap film.

PubMed

Emile, Olivier; Emile, Janine

2014-09-21

We report on the vibration of a thin soap film based on the optical radiation pressure force. The modulated low power laser induces a counter gravity flow in a vertical free-standing draining film. The thickness of the soap film is then higher in the upper region than in the lower region of the film. Moreover, the lifetime of the film is dramatically increased by a factor of 2. Since the laser beam only acts mechanically on the film interfaces, such a film can be employed in an optofluidic diaphragm pump, the interfaces behaving like a vibrating membrane and the liquid in-between being the fluid to be pumped. Such a pump could then be used in delicate micro-equipment, in chips where temperature variations are detrimental and even in biological systems.

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

PubMed

Yu, Chuang; Ganapathy, Swapna; Eck, Ernst R H van; Wang, Heng; Basak, Shibabrata; Li, Zhaolong; Wagemaker, Marnix

2017-10-20

Solid-state batteries potentially offer increased lithium-ion battery energy density and safety as required for large-scale production of electrical vehicles. One of the key challenges toward high-performance solid-state batteries is the large impedance posed by the electrode-electrolyte interface. However, direct assessment of the lithium-ion transport across realistic electrode-electrolyte interfaces is tedious. Here we report two-dimensional lithium-ion exchange NMR accessing the spontaneous lithium-ion transport, providing insight on the influence of electrode preparation and battery cycling on the lithium-ion transport over the interface between an argyrodite solid-electrolyte and a sulfide electrode. Interfacial conductivity is shown to depend strongly on the preparation method and demonstrated to drop dramatically after a few electrochemical (dis)charge cycles due to both losses in interfacial contact and increased diffusional barriers. The reported exchange NMR facilitates non-invasive and selective measurement of lithium-ion interfacial transport, providing insight that can guide the electrolyte-electrode interface design for future all-solid-state batteries.

Vibrational sum-frequency generation spectroscopy of ionic liquid 1-butyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate at the air-water interface

NASA Astrophysics Data System (ADS)

Saha, Ankur; SenGupta, Sumana; Kumar, Awadhesh; Choudhury, Sipra; Naik, Prakash D.

2016-08-01

The structure and orientation of room temperature ionic liquid (RTIL) 1-butyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate [PF3(C2F5)3], commonly known as [bmim][fap], have been investigated at the air-[bmim][fap] and air-water interfaces, employing vibrational sum-frequency generation (VSFG) spectroscopy. The VSFG spectra in the CH stretch region suggest presence of the [bmim] cation at the interfaces. Studies reveal that the butyl chain protrudes out into air, and the imidazolium ring lies almost planar to the interface. The CH stretch intensities get enhanced at the air-water interface, mainly because of polar orientation of imidazolium cation induced by interfacial water molecules. The OH stretch intensities are also enhanced at the air-water interface due to polar orientation of interfacial water molecules induced by [bmim][fap]. The Brewster angle microscopy suggests self aggregation of [bmim][fap] in the presence of water, and the aggregation becomes extensive showing dense surface domains with time. However, the surface pressure is almost unaffected due to aggregation.

Cyclic motion encoding for enhanced MR visualization of slip interfaces.

PubMed

Mariappan, Yogesh K; Glaser, Kevin J; Manduca, Armando; Ehman, Richard L

2009-10-01

To develop and test a magnetic resonance imaging-based method for assessing the mechanical shear connectivity across tissue interfaces with phantom experiments and in vivo feasibility studies. External vibrations were applied to phantoms and tissue and the differential motion on either side of interfaces within the media was mapped onto the phase of the MR images using cyclic motion encoding gradients. The phase variations within the voxels of functional slip interfaces reduced the net magnitude signal in those regions, thus enhancing their visualization. A simple two-compartment model was developed to relate this signal loss to the intravoxel phase variations. In vivo studies of the abdomen and forearm were performed to visualize slip interfaces in healthy volunteers. The phantom experiments demonstrated that the proposed technique can assess the functionality of shear slip interfaces and they provided experimental validation for the theoretical model developed. Studies of the abdomen showed that the slip interface between the small bowel and the peritoneal wall can be visualized. In the forearm, this technique was able to depict the slip interfaces between the functional compartments of the extrinsic forearm muscles. Functional shear slip interfaces can be visualized sensitively using cyclic motion encoding of externally applied tissue vibrations. (c) 2009 Wiley-Liss, Inc.

Understanding Protein-Interface Interactions of a Fusion Protein at Silicone Oil-Water Interface Probed by Sum Frequency Generation Vibrational Spectroscopy.

PubMed

Li, Yaoxin; Pan, Duohai; Nashine, Vishal; Deshmukh, Smeet; Vig, Balvinder; Chen, Zhan

2018-02-01

Protein adsorbed at the silicone oil-water interface can undergo a conformational change that has the potential to induce protein aggregation on storage. Characterization of the protein structures at interface is therefore critical for understanding the protein-interface interactions. In this article, we have applied sum frequency generation (SFG) spectroscopy for studying the secondary structures of a fusion protein at interface and the surfactant effect on protein adsorption to silicone oil-water interface. SFG and chiral SFG spectra from adsorbed protein in the amide I region were analyzed. The presence of beta-sheet vibrational band at 1635 cm -1 implies the protein secondary structure was likely perturbed when protein adsorbed at silicone oil interface. The time-dependent SFG study showed a significant reduction in the SFG signal of preadsorbed protein when polysorbate 20 was introduced, suggesting surfactant has stronger interaction with the interface leading to desorption of protein from the interface. In the preadsorbed surfactant and a mixture of protein/polysorbate 20, SFG analysis confirmed that surfactant can dramatically prevent the protein adsorption to silicone oil surface. This study has demonstrated the potential of SFG for providing the detailed molecular level understanding of protein conformation at interface and assessing the influence of surfactant on protein adsorption behavior. Copyright © 2018 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Seminar on Understanding Digital Control and Analysis in Vibration Test Systems, part 2

NASA Technical Reports Server (NTRS)

1975-01-01

A number of techniques for dealing with important technical aspects of the random vibration control problem are described. These include the generation of pseudo-random and true random noise, the control spectrum estimation problem, the accuracy/speed tradeoff, and control correction strategies. System hardware, the operator-system interface, safety features, and operational capabilities of sophisticated digital random vibration control systems are also discussed.

Nonlinear air-coupled emission: The signature to reveal and image microdamage in solid materials

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

Solodov, Igor; Busse, Gerd

2007-12-17

It is shown that low-frequency elastic vibrations of near-surface planar defects cause high-frequency ultrasonic radiation in surrounding air. The frequency conversion mechanism is concerned with contact nonlinearity of the defect vibrations and provides efficient generation of air-coupled higher-order ultraharmonics, ultrasubharmonics, and combination frequencies. The nonlinear air-coupled ultrasonic emission is applied for location and high-resolution imaging of damage-induced defects in a variety of solid materials.

FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures

NASA Astrophysics Data System (ADS)

Alcolea Palafox, M.; Kattan, D.; Afseth, N. K.

2018-04-01

A theoretical and experimental vibrational study of the anti-HIV d4T (stavudine or Zerit) nucleoside analogue was carried out. The predicted spectra in the three most stable conformers in the biological active anti-form of the isolated state were compared. Comparison of the conformers with those of the natural nucleoside thymidine was carried out. The calculated spectra were scaled by using different scaling procedures and three DFT methods. The TLSE procedure leads to the lowest error and is thus recommended for scaling. With the population of these conformers the IR gas-phase spectra were predicted. The crystal unit cell of the different polymorphism forms of d4T were simulated through dimer forms by using DFT methods. The scaled spectra of these dimer forms were compared. The FT-IR spectrum was recorded in the solid state in the 400-4000 cm-1 range. The respective vibrational bands were analyzed and assigned to different normal modes of vibration by comparison with the scaled vibrational values of the different dimer forms. Through this comparison, the polymorphous form of the solid state sample was identified. The study indicates that d4T exist only in the ketonic form in the solid state. The results obtained were in agreement with those determined in related anti-HIV nucleoside analogues.

Understanding the liquid-liquid (water-hexane) interface

NASA Astrophysics Data System (ADS)

Murad, Sohail; Puri, Ishwar K.

2017-10-01

Nonequilibrium molecular dynamics simulations are employed to investigate the interfacial thermal resistance of nanoscale hexane-water interfaces subject to an applied heat flux. Our studies show that these liquid-liquid interfaces exhibit behavior significantly dissimilar to that of solid-liquid and solid-vapor interfaces. Notably, the thermal resistance of a hexane-water interface is contingent on the interfacial temperature gradient alone with negligible dependence on the mean interfacial temperature, while the solid-liquid dependent strongly on the interfacial temperature. Application of a heat flux also increases the interface thickness significantly as compared to an equilibrium isothermal interface. Since liquid-liquid interfaces have been proposed for diverse applications, e.g., sensors for wastewater treatment and for extraction of toxic ions from water, they can be designed to be wider by applying a heat flux. This may allow the interface to be used for other applications not possible currently because of the very limited thickness of the interface in isothermal systems.

Vibrationally resonant sum-frequency generation microscopy with a solid immersion lens

PubMed Central

Lee, Eun Seong; Lee, Sang-Won; Hsu, Julie; Potma, Eric O.

2014-01-01

We use a hemispheric sapphire lens in combination with an off-axis parabolic mirror to demonstrate high-resolution vibrationally resonant sum-frequency generation (VR-SFG) microscopy in the mid-infrared range. With the sapphire lens as an immersed solid medium, the numerical aperture (NA) of the parabolic mirror objective is enhanced by a factor of 1.72, from 0.42 to 0.72, close to the theoretical value of 1.76 ( = nsapphire). The measured lateral resolution is as high as 0.64 μm. We show the practical utility of the sapphire immersion lens by imaging collagen-rich tissues with and without the solid immersion lens. PMID:25071953

Vibrational spectroscopic investigation of polymorphs and cocrystals of indomethacin.

PubMed

Ali, Hassan Refat H; Alhalaweh, Amjad; Velaga, Sitaram P

2013-05-01

Identification of optimal solid form of an active pharmaceutical ingredient and form control are very important in drug development. Thus, the structural information of these forms and in-depth insight on the modes of molecular interactions are necessary, and vibrational spectroscopic methods are well suited for this purpose. In-depth structural analysis of different solid forms of indomethacin (IND) using Raman and infrared (IR) spectroscopy is the objective. We have investigated the modes of molecular interactions in polymorphs (α and γ), amorphous and discovered cocrystals of IND with nicotinamide (NIC) and trans-cinnamic acid (CIN) coformers. The solid forms of IND have been prepared; their purity has been verified by differential scanning calorimetry and powder X-ray diffractometry and then studied in the solid-state by Raman and IR spectroscopy. The modes of the interactions were closely investigated from the vibrational data. The key vibrational features of IND solid forms have been specified. The IR (C=O) band at 1713 cm(-1) attributed to cyclic acid dimer of γ IND has disappeared in IND-NIC/CIN whilst retained in IND-SAC cocrystal. IND cocrystallizes in different conformations and crystal lattices with different coformers. The cyclic acid dimer of IND has been kept on its cocrystallization with saccharin and it could have been broken with NIC and CIN. The complementary nature of Raman and IR spectroscopy allowed unambiguous investigation of the chemical composition of pharmaceutical materials which is of particular importance in the absence of detailed structural information, as in the case of IND-NIC and IND-CIN.

Erratum: "Low vibration laboratory with a single-stage vibration isolation for microscopy applications" [Rev. Sci. Instrum. 88, 023703 (2017)

NASA Astrophysics Data System (ADS)

Voigtländer, Bert; Coenen, Peter; Cherepanov, Vasily; Borgens, Peter; Duden, Thomas; Tautz, F. Stefan

2018-01-01

The construction and the vibrational performance of a low vibration laboratory for microscopy applications comprising a 100 ton floating foundation supported by passive pneumatic isolators (air springs), which rest themselves on a 200 ton solid base plate is discussed. The optimization of the air spring system lead to a vibration level on the floating floor below that induced by an acceleration of 10 ng for most frequencies. Additional acoustic and electromagnetic isolation is accomplished by a room-in-room concept.

Multi-Affinity for Growing Rough Interfaces of Bacterial Colonies

NASA Astrophysics Data System (ADS)

Kobayashi, N.; Ozawa, T.; Saito, K.; Yamazaki, Y.; Matsuyama, T.; Matsushita, M.

We have examined whether rough interfaces of bacterial colonies are multi-affine. We have used the bacterial species called textit{Bacillus subtilis}, which has been found to exhibit a variety of colony patterns when varying both the concentration of nutrient and solidity of agar medium. Consequently, we have found that the colony interface on a nutrient-rich, solid agar medium is multi-affine. On the other hand, the colony interface on a nutrient-rich, semi-solid agar medium is self-affine.

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

NASA Technical Reports Server (NTRS)

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

1982-01-01

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

Theoretical and experimental studies of the structure and vibrational spectra of NTO

NASA Astrophysics Data System (ADS)

Sorescu, Dan C.; Sutton, Teressa R. L.; Thompson, Donald L.; Beardall, David; Wight, Charles A.

1996-10-01

The structure and vibrational spectra of the high explosive 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) have been determined by ab initio molecular orbital calculations at the Hartree-Fock and second-order Møller-Plesset levels and by density functional theory (B3LYP). Experimental frequencies for the molecule have been determined from infrared spectra of pure NTO films and NTO molecules isolated in an argon matrix at 21 K. A force field for gas phase NTO has been obtained based on calculated results at the MP2/6-311G∗∗ level. In addition, a force field for solid state NTO has been constructed using the experimental vibrational frequencies for NTO films and scaled ab initio vibrational frequencies. Differences between the solid state and gas phase results indicate that the environment and preparation procedure exert a marked influence on the spectral characteristics of the NTO molecule.

Vibrational Dynamics of Interfacial Water by Free Induction Decay Sum Frequency Generation (FID-SFG) at the Al2O3(1120)/H2O Interface.

PubMed

Boulesbaa, Abdelaziz; Borguet, Eric

2014-02-06

The dephasing dynamics of a vibrational coherence may reveal the interactions of chemical functional groups with their environment. To investigate this process at a surface, we employ free induction decay sum frequency generation (FID-SFG) to measure the time that it takes for free OH stretch oscillators at the charged (pH ≈ 13, KOH) interface of alumina/water (Al2O3/H2O) to lose their collective coherence. By employing noncollinear optical parametric amplification (NOPA) technology and nonlinear vibrational spectroscopy, we showed that the single free OH peak actually corresponds to two distinct oscillators oriented opposite to each other and measured the total dephasing time, T2, of the free OH stretch modes at the Al2O3/H2O interface with a sub-40 fs temporal resolution. Our results suggested that the free OH oscillators associated with interfacial water dephase on the time scale of 89.4 ± 6.9 fs, whereas the homogeneous dephasing of interfacial alumina hydroxyls is an order of magnitude slower.

Evaluation of EDR-3 vibration, shock, temperature, and humidity recording unit

NASA Technical Reports Server (NTRS)

Rees, Kevin G.; Mondale, C. F.

1990-01-01

The purpose of this evaluation was to determine if the self-contained, off-the-shelf, Environmental Data Recorder 3 (EDR-3) could be qualified to monitor shock, vibration, and temperature during rail transportation of space shuttle solid rocket components. The evaluation testing started in November 1989 and continued until June 1990. Two EDR-3 units were used to monitor both on- and off-plant shipments of shuttle components. In addition, extensive testing was performed at Thiokol's Vibration Test facility, T-53. Testing demonstrated that the EDR-3 is capable of successfully monitoring actual shipments of solid rocket hardware. Thiokol metrology has verified the accuracy of temperature monitoring. In addition, calibrated shock/vibration testing demonstrated that the EDR-3 does accurately record acceleration. It is recommended that the vendor modify the EDR-3 data recovery system to allow remote communication via a 30-foot cable. This would permit communication with the unit mounted on a case segment after a rail car cover is installed. The vendor will make this change and produce a new model, designated EDR-3-10. It is further recommended that Thiokol qualify the EDR-3-10 for transportation monitoring of redesigned solid rocket motor (RSRM) components.

Multiphonon: Phonon Density of States tools for Inelastic Neutron Scattering Powder Data

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

Y. Y. Lin, Jiao; Islam, Fahima; Kresh, Max

The multiphonon python package calculates phonon density of states, a reduced representation of vibrational property of condensed matter (see, for example, Section “Density of Normal Modes” in Chapter 23 “Quantum Theory of the Harmonic Crystal” of (Ashcroft and Mermin 2011)), from inelastic neutron scattering (see, for example (B. Fultz et al. 2006–2016)) spectrum from a powder sample. Inelastic neutron spectroscopy (INS) is a probe of excitations in solids of vibrational or magnetic origins. In INS, neutrons can lose(gain) energy to(from) the solid in the form of quantized lattice vibrations – phonons. Measuring phonon density of states is usually the firstmore » step in determining the phonon properties of a material experimentally. Phonons play a very important role in understanding the physical properties of a solid, including thermal conductivity and electrical conductivity. Hence, INS is an important tool for studying thermoelectric materials (Budai et al. 2014, Li et al. (2015)), where low thermal conductivity and high electrical conductivity are desired. Study of phonon entropy also made important contributions to the research of thermal dynamics and phase stability of materials (B. Fultz 2010, bogdanoff2002phonon, swan2006vibrational).« less

On the nature of the excess heat capacity of mixing

NASA Astrophysics Data System (ADS)

Benisek, Artur; Dachs, Edgar

2011-03-01

The excess vibrational entropy (Δ S {vib/ex}) of several silicate solid solutions are found to be linearly correlated with the differences in end-member volumes (Δ V i ) and end-member bulk moduli (Δκ i ). If a substitution produces both, larger and elastically stiffer polyhedra, then the substituted ion will find itself in a strong enlarged structure. The frequency of its vibration is decreased because of the increase in bond lengths. Lowering of frequencies produces larger heat capacities, which give rise to positive excess vibrational entropies. If a substitution produces larger but elastically softer polyhedra, then increase and decrease of mean bond lengths may be similar in magnitude and their effect on the vibrational entropy tends to be compensated. The empirical relationship between Δ S {vib/ex}, Δ V i and Δκ i , as described by Δ S {vib/ex} = (Δ V i + mΔκ i ) f, was calibrated on six silicate solid solutions (analbite-sanidine, pyrope-grossular, forsterite-fayalite, analbite-anorthite, anorthite-sanidine, CaTs-diopside) yielding m = 0.0246 and f = 2.926. It allows the prediction of Δ S {vib/ex} behaviour of a solid solution based on its volume and bulk moduli end-member data.

Multiphonon: Phonon Density of States tools for Inelastic Neutron Scattering Powder Data

DOE PAGES

Y. Y. Lin, Jiao; Islam, Fahima; Kresh, Max

2018-01-29

The multiphonon python package calculates phonon density of states, a reduced representation of vibrational property of condensed matter (see, for example, Section “Density of Normal Modes” in Chapter 23 “Quantum Theory of the Harmonic Crystal” of (Ashcroft and Mermin 2011)), from inelastic neutron scattering (see, for example (B. Fultz et al. 2006–2016)) spectrum from a powder sample. Inelastic neutron spectroscopy (INS) is a probe of excitations in solids of vibrational or magnetic origins. In INS, neutrons can lose(gain) energy to(from) the solid in the form of quantized lattice vibrations – phonons. Measuring phonon density of states is usually the firstmore » step in determining the phonon properties of a material experimentally. Phonons play a very important role in understanding the physical properties of a solid, including thermal conductivity and electrical conductivity. Hence, INS is an important tool for studying thermoelectric materials (Budai et al. 2014, Li et al. (2015)), where low thermal conductivity and high electrical conductivity are desired. Study of phonon entropy also made important contributions to the research of thermal dynamics and phase stability of materials (B. Fultz 2010, bogdanoff2002phonon, swan2006vibrational).« less

Numerical study into the morphology and formation mechanisms of three-dimensional particle structures in vibrated cylindrical cavities with various heating conditions

NASA Astrophysics Data System (ADS)

Lappa, Marcello

2016-10-01

The present analysis extends the author's earlier work [Lappa, Phys. Fluids 26, 093301 (2014), 10.1063/1.4893078] on the properties of patterns formed by the spontaneous accumulation and ordering of solid particles in certain types of flow. It is shown that under certain conditions, when subjected to vibrations to induce natural flow, nonisothermal fluids with dispersed solid particles are characterized by intervals of solid-pattern-forming behavior due to particle rearrangements preceded by intervals in which no recognizable structures of solid matter can be detected. The dynamics of these systems are highly nonlinear in nature. Because this family of particle attractors is known to exhibit strong sensitivity to the symmetry properties of the considered vibrated system and related geometrical constraints, the present study attempts to clarify the related dynamics in a geometry with curved walls (cylindrical enclosure). In particular, by assuming vibrations always directed perpendicularly to the imposed temperature gradient, we show that the morphology, spatial extension (percentage of physical volume occupied), separation (spatial distance), and mechanisms responsible for the formation of the resulting particle structures change significantly according to whether the temperature gradient is parallel or perpendicular to the symmetry axis of the cylinder. This indicates that the physics is not invariant with respect to 90° rotations in space of the specific forcing considered (direction of the imposed temperature gradient and associated perpendicular vibrations). Additional insights into the problem are obtained by assessing separately the influence played by the time-averaged (mean) and oscillatory effects. According to the numerical results, the intriguing diversity of particle agglomerates results from the different role or importance played by (curved or straight) boundaries in constraining particles and from the different structure and topology of the resulting macroscopic (large-scale) thermovibrational flow oscillating in time at the same frequency of the imposed vibrations.

Thermal Vibrational Convection in a Two-phase Stratified Liquid

NASA Technical Reports Server (NTRS)

Chang, Qingming; Alexander, J. Iwan D.

2007-01-01

The response of a two-phase stratified liquid system subject to a vibration parallel to an imposed temperature gradient is analyzed using a hybrid thermal lattice Boltzmann method (HTLB). The vibrations considered correspond to sinusoidal translations of a rigid cavity at a fixed frequency. The layers are thermally and mechanically coupled. Interaction between gravity-induced and vibration-induced thermal convection is studied. The ability of applied vibration to enhance the flow, heat transfer and interface distortion is investigated. For the range of conditions investigated, the results reveal that the effect of vibrational Rayleigh number and vibrational frequency on a two-phase stratified fluid system is much different than that for a single-phase fluid system. Comparisons of the response of a two-phase stratified fluid system with a single-phase fluid system are discussed.

Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces.

PubMed

Roy, S; Gruenbaum, S M; Skinner, J L

2014-11-14

Understanding the structure of water near cell membranes is crucial for characterizing water-mediated events such as molecular transport. To obtain structural information of water near a membrane, it is useful to have a surface-selective technique that can probe only interfacial water molecules. One such technique is vibrational sum-frequency generation (VSFG) spectroscopy. As model systems for studying membrane headgroup/water interactions, in this paper we consider lipid and surfactant monolayers on water. We adopt a theoretical approach combining molecular dynamics simulations and phase-sensitive VSFG to investigate water structure near these interfaces. Our simulated spectra are in qualitative agreement with experiments and reveal orientational ordering of interfacial water molecules near cationic, anionic, and zwitterionic interfaces. OH bonds of water molecules point toward an anionic interface leading to a positive VSFG peak, whereas the water hydrogen atoms point away from a cationic interface leading to a negative VSFG peak. Coexistence of these two interfacial water species is observed near interfaces between water and mixtures of cationic and anionic lipids, as indicated by the presence of both negative and positive peaks in their VSFG spectra. In the case of a zwitterionic interface, OH orientation is toward the interface on the average, resulting in a positive VSFG peak.

New Approaches in Force-Limited Vibration Testing of Flight Hardware

NASA Technical Reports Server (NTRS)

Kolaini, Ali R.; Kern, Dennis L.

2012-01-01

To qualify flight hardware for random vibration environments the following methods are used to limit the loads in the aerospace industry: (1) Response limiting and notching (2) Simple TDOF model (3) Semi-empirical force limits (4) Apparent mass, etc. and (5) Impedance method. In all these methods attempts are made to remove conservatism due to the mismatch in impedances between the test and the flight configurations of the hardware that are being qualified. Assumption is the hardware interfaces have correlated responses. A new method that takes into account the un-correlated hardware interface responses are described in this presentation.

Physics and Chemistry on Well-Defined Semiconductor and Oxide Surfaces

NASA Astrophysics Data System (ADS)

Chen, Peijun

High resolution electron energy loss spectroscopy (HREELS) and other surface spectroscopic techniques have been employed to investigate the following two classes of surface/interface phenomena on well-defined semiconductor and oxide surfaces: (i) the fundamental physical and chemical processes involved in gas-solid interaction on silicon single crystal surfaces, and (ii) the physical and chemical properties of metal-oxide interfaces. The particular systems reported in this dissertation are: NH_3, PH_3 and B_ {10}H_{14} on Si(111)-(7 x 7); NH_3 on Si(100) -(2 x 1); atomic H on Si(111)-(7 x 7) and boron-modified Si(111); Al on Al_2O_3 and Sn on SiO_2.. On silicon surfaces, the surface dangling bonds function as the primary adsorption sites where surface chemical processes take place. The unambiguous identification of surface species by vibrational spectroscopy allows the elementary steps involved in these surface chemical processes to be followed on a molecular level. For adsorbate molecules such as NH_3 and PH_3, the nature of the initial low temperature (100 -300 K) adsorption is found to be dissociative, while that for B_{10}H_ {14} is non-dissociative. This has been deduced based upon the presence (or absence) of specific characteristic vibrational mode(s) on surface. By following the evolution of surface species as a function of temperature, the elementary steps leading to silicon nitride thin film growth and doping of silicon are elucidated. In the case of NH_3 on Si(111)-(7 x 7) and Si(100)-(2 x 1), a detailed understanding on the role of substrate surface structure in controlling the surface reactivity has been gained on the basis of a Si adatom backbond-strain relief mechanism on the Si(111) -(7 x 7). The electronic modification to Si(111) surface by subsurface boron doping has been shown to quench its surface chemistry, even for the most aggressive atomic H. This discovery is potentially meaningful to the technology of gas-phase silicon etching. The electron energy loss studies on the excitation of surface plasmon in heavily B-doped Si(111) and the investigation of surface optical phonon modes in aluminum oxide thin films provide insights into the sensitive dependence of the physical properties of a solid upon its chemical modification. Successful interpretations of these elementary excitation features are built upon the understanding of the fundamental physics of low-energy electron-solid interaction. Finally, the temperature behavior of the interfacial properties of Sn/SiO_2 are explored.

Ultrasonic transmission at solid-liquid interfaces

NASA Astrophysics Data System (ADS)

Wadley, Haydn N. G.; Queheillalt, Douglas T.; Lu, Yichi

1996-11-01

New non-invasive solid-liquid interface sensing technologies are a key element in the development of improved Bridman growth techniques for synthesizing single crystal semiconductor materials. Laser generated and optically detect ultrasonic techniques have the potential to satisfy this need. Using an anisotropic 3D ray tracing methodology combined with elastic constant data measured near the melting point, ultrasonic propagation in cylindrical single crystal bodies containing either a convex, flat, or concave solid-liquid interface has been simulated. Ray paths, wavefronts and the time-of-flight (TOF) of rays that travel from a source to an arbitrarily positioned receiver have all been calculated. Experimentally measured TOF data have been collected using laser generated, optically detected ultrasound on model systems with independently known interface shapes. Both numerically simulated and experimental data have shown that the solidification region can be easily identified from transmission TOF measurements because the velocity of the liquid is much smaller than that of the solid. Since convex and concave solid-liquid interfaces result in distinctively different TOF data profiles, the interface shape can also be readily determined from the TOF data. When TOF data collected in the diametral plane is used in conjunction with a nonlinear least squares algorithm, the interface geometry has been successfully reconstructed and ultrasonic velocities of both the solid and liquid obtained with reconstruction errors less than 5 percent.

Czochralski growth of NaNO3-LiNO3 solid solution single crystals using axial vibrational control technique

NASA Astrophysics Data System (ADS)

Avetissov, Igor; Sadovskiy, Andrei; Belov, Stanislav; Kong Khan, Chan; Mozhevitina, Elena; Sukhanova, Ekaterina; Zharikov, Eugeniy

2014-09-01

T-x diagram of LiNO3-NaNO3 quasi-binary system has been improved using an original technique based on Raman measurements of condense phase. (LiNO3)x(NaNO3)1-x solid solution single crystal has been grown at different regimes of axial vibrational control (AVC) technique. Significant difference in segregation coefficient behavior between AVC-CZ and conventional CZ grown crystals has appeared: with AVC intensity increase the segregation coefficient (SC) raises for light molecular weight elements, SC reduces for medium molecular weight elements, and SC remains practically unchangeable for heavy molecular weight elements. Effect of vibrational intensity on vibron and optical characteristics, microhardness of AVC-CZ (LiNO3)x(NaNO3)1-x solid solution single crystals has been studied. For the AVC-CZ crystals has been observed increases in microhardness as well as in optical transmission up to 10 rel% compare to conventional CZ grown crystals.

A quantum-mechanics molecular-mechanics scheme for extended systems

NASA Astrophysics Data System (ADS)

Hunt, Diego; Sanchez, Veronica M.; Scherlis, Damián A.

2016-08-01

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid-liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces.

A quantum-mechanics molecular-mechanics scheme for extended systems.

PubMed

Hunt, Diego; Sanchez, Veronica M; Scherlis, Damián A

2016-08-24

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid-liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces.

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

PubMed

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

2018-04-25

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

Intrinsic chirality and prochirality at Air/R-(+)- and S-(-)-limonene interfaces: spectral signatures with interference chiral sum-frequency generation vibrational spectroscopy.

PubMed

Fu, Li; Zhang, Yun; Wei, Zhe-Hao; Wang, Hong-Fei

2014-09-01

We report in this work detailed measurements of the chiral and achiral sum-frequency vibrational spectra in the C-H stretching vibration region (2800-3050 cm(-1)) of the air/liquid interfaces of R-(+)-limonene and S-(-)-limonene, using the recently developed high-resolution broadband sum-frequency generation vibrational spectroscopy (HR-BB-SFG-VS). The achiral SFG spectra of R-limonene and S-limonene, as well as the RS racemic mixture (50/50 equal amount mixture), show that the corresponding molecular groups of the R and S enantiomers are with the same interfacial orientations. The interference chiral SFG spectra of the limonene enantiomers exhibit a spectral signature from the chiral response of the Cα-H stretching mode, and a spectral signature from the prochiral response of the CH(2) asymmetric stretching mode, respectively. The chiral spectral feature of the Cα-H stretching mode changes sign from R-(+)-limonene to S-(-)-limonene surfaces, and disappears for the RS racemic mixture surface. While the prochiral spectral feature of the CH(2) asymmetric stretching mode is the same for R-(+)-limonene and S-(-)-limonene surfaces, and also surprisingly remains the same for the RS racemic mixture surface. Therefore, the structures of the R-(+)-limonene and the S-(-)-limonene at the liquid interfaces are nevertheless not mirror images to each other, even though the corresponding groups have the same tilt angle from the interfacial normal, i.e., the R-(+)-limonene and the S-(-)-limonene at the surface are diastereomeric instead of enantiomeric. These results provide detailed information in understanding the structure and chirality of molecular interfaces and demonstrate the sensitivity and potential of SFG-VS as a unique spectroscopic tool for chirality characterization and chiral recognition at the molecular interface. © 2014 Wiley Periodicals, Inc.

The Au(111)/IL interfacial nanostructure in the presence of precursors and its influence on the electrodeposition process.

PubMed

Borisenko, Natalia; Lahiri, Abhishek; Pulletikurthi, Giridhar; Cui, Tong; Carstens, Timo; Zahlbach, Janine; Atkin, Rob; Endres, Frank

2018-01-01

Ionic liquids have attracted significant interest as electrolytes for the electrodeposition of metals and semiconductors, but the details of the deposition processes are not yet well understood. In this paper, we give an overview of how the addition of various precursors (TaF 5 , SiCl 4 , and GaCl 3 ) affects the solid/IL interfacial structure. In situ Atomic Force Microscopy (AFM) and vibrational spectroscopy have been employed to study the changes of the Au(111)/IL interface and in the electrolytes, respectively. Ionic liquids with the 1-butyl-1-methylpyrrolidinium ([Py 1,4 ] + ) cation and bis(trifluoromethylsulfonyl)amide ([TFSA] - ), trifluoromethylsulfonate ([TfO] - ) and tris(pentafluoroethyl)trifluorophosphate ([FAP] - ) as anions were chosen for this purpose. In situ AFM force-distance measurements reveal that both the anion of the IL and the solutes (TaF 5 or GaCl 3 ) influence the Electrical Double Layer (EDL) structure of the Au(111)/IL interface, which can affect the deposition process of Ta and the morphology of the Ga electrodeposits, respectively. Furthermore, the concentration of the precursor can significantly alter the Au(111)/[Py 1,4 ][FAP]-SiCl 4 interfacial structure wherein the presence of 0.25 M SiCl 4 a double layer structure forms that facilitates Si deposition. This study may provide some critical insights into the structure of the electrode/IL interface for specific applications.

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

PubMed

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

2016-01-28

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

Degradation Mechanisms at the Li10GeP2S12/LiCoO2 Cathode Interface in an All-Solid-State Lithium-Ion Battery.

PubMed

Zhang, Wenbo; Richter, Felix H; Culver, Sean P; Leichtweiss, Thomas; Lozano, Juan G; Dietrich, Christian; Bruce, Peter G; Zeier, Wolfgang G; Janek, Jürgen

2018-06-20

All-solid-state batteries (ASSBs) show great potential for providing high power and energy densities with enhanced battery safety. While new solid electrolytes (SEs) have been developed with high enough ionic conductivities, SSBs with long operational life are still rarely reported. Therefore, on the way to high-performance and long-life ASSBs, a better understanding of the complex degradation mechanisms, occurring at the electrode/electrolyte interfaces is pivotal. While the lithium metal/solid electrolyte interface is receiving considerable attention due to the quest for high energy density, the interface between the active material and solid electrolyte particles within the composite cathode is arguably the most difficult to solve and study. In this work, multiple characterization methods are combined to better understand the processes that occur at the LiCoO 2 cathode and the Li 10 GeP 2 S 12 solid electrolyte interface. Indium and Li 4 Ti 5 O 12 are used as anode materials to avoid the instability problems associated with Li-metal anodes. Capacity fading and increased impedances are observed during long-term cycling. Postmortem analysis with scanning transmission electron microscopy, electron energy loss spectroscopy, X-ray diffraction, and X-ray photoelectron spectroscopy show that electrochemically driven mechanical failure and degradation at the cathode/solid electrolyte interface contribute to the increase in internal resistance and the resulting capacity fading. These results suggest that the development of electrochemically more stable SEs and the engineering of cathode/SE interfaces are crucial for achieving reliable SSB performance.

Conserved electrostatic fields at the Ras-effector interface measured through vibrational Stark effect spectroscopy explain the difference in tilt angle in the Ras binding domains of Raf and RalGDS.

PubMed

Walker, David M; Wang, Ruifei; Webb, Lauren J

2014-10-07

Vibrational Stark effect (VSE) spectroscopy was used to measure the electrostatic fields present at the interface of the human guanosine triphosphatase (GTPase) Ras docked with the Ras binding domain (RBD) of the protein kinase Raf. Nine amino acids located on the surface of Raf were selected for labeling with a nitrile vibrational probe. Eight of the probe locations were situated along the interface of Ras and Raf, and one probe was 2 nm away on the opposite side of Raf. Vibrational frequencies of the nine Raf nitrile probes were compared both in the monomeric, solvated protein and when docked with wild-type (WT) Ras to construct a comprehensive VSE map of the Ras-Raf interface. Molecular dynamics (MD) simulations employing an umbrella sampling strategy were used to generate a Boltzmann-weighted ensemble of nitrile positions in both the monomeric and docked complexes to determine the effect that docking has on probe location and orientation and to aid in the interpretation of VSE results. These results were compared to an identical study that was previously conducted on nine nitrile probes on the RBD of Ral guanidine dissociation stimulator (RalGDS) to make comparisons between the docked complexes formed when either of the two effectors bind to WT Ras. This comparison finds that there are three regions of conserved electrostatic fields that are formed upon docking of WT Ras with both downstream effectors. Conservation of this pattern in the docked complex then results in different binding orientations observed in otherwise structurally similar proteins. This work supports an electrostatic cause of the known binding tilt angle between the Ras-Raf and Ras-RalGDS complexes.

Power-Generation Characteristics After Vibration and Thermal Stresses of Thermoelectric Unicouples with CoSb3/Ti/Mo(Cu) Interfaces

NASA Astrophysics Data System (ADS)

Bae, Kwang Ho; Choi, Soon-Mok; Kim, Kyung-Hun; Choi, Hyoung-Seuk; Seo, Won-Seon; Kim, Il-Ho; Lee, Soonil; Hwang, Hae Jin

2015-06-01

Reliability tests for thermoelectric unicouples were carried out to investigate the adhesion properties of CoSb3/Ti/Mo(Cu) interfaces. The n-type In0.25 Co3.95Ni0.05Sb12 and p-type In0.25Co3FeSb12 bulks were prepared for fabricating a thermoelectric unicouple (one p- n couple) by an induction melting and a spark plasma sintering process. Mo-Cu alloy was selected as an electrode for the unicouples due to its high melting temperature and proper work function value. Many thermoelectric unicouples with the CoSb3/Ti/Mo(Cu) interfaces were fabricated with the proper brazing materials by means of a repeated firing process. Reliability of the unicouples with the interfaces was evaluated by a vibration test and a thermal cycling test. After the thermal cycling and vibration tests, the power-generation characteristics of the unicouples were compared with the unicouples before the tests. Even after the vibration test, electrical power with a power density of 0.5 W/cm2 was generated. The Ti-interlayer is considered as a possible candidate for making a reliable unicouple with high adhesion strength. With the thermal cycling test, the resistance of the unicouple increased and the electrical power from the unicouple decreased. A failure mode by the thermal cycling test was ascribed to a complex effect of micro-cracks originated from the thermal stress and oxidation problem of the thermoelectric materials; that is, a thick oxide layer more than 300 μm was detected after a high-temperature durability test of n-type In0.25Co3.95Ni0.05Sb12 material at 773 K in air for 7 days.

Environmental chemistry at vapor/water interfaces: insights from vibrational sum frequency generation spectroscopy.

PubMed

Jubb, Aaron M; Hua, Wei; Allen, Heather C

2012-01-01

The chemistry that occurs at surfaces has been an intense area of study for many years owing to its complexity and importance in describing a wide range of physical phenomena. The vapor/water interface is particularly interesting from an environmental chemistry perspective as this surface plays host to a wide range of chemistries that influence atmospheric and geochemical interactions. The application of vibrational sum frequency generation (VSFG), an inherently surface-specific, even-order nonlinear optical spectroscopy, enables the direct interrogation of various vapor/aqueous interfaces to elucidate the behavior and reaction of chemical species within the surface regime. In this review we discuss the application of VSFG to the study of a variety of atmospherically important systems at the vapor/aqueous interface. Chemical systems presented include inorganic ionic solutions prevalent in aqueous marine aerosols, small molecular solutes, and long-chain fatty acids relevant to fat-coated aerosols. The ability of VSFG to probe both the organization and reactions that may occur for these systems is highlighted. A future perspective toward the application of VSFG to the study of environmental interfaces is also provided.

Effect of van der Waals forces on thermal conductance at the interface of a single-wall carbon nanotube array and silicon

NASA Astrophysics Data System (ADS)

Feng, Ya; Zhu, Jie; Tang, Dawei

2014-12-01

Molecular dynamics simulations are performed to evaluate the effect of van der Waals forces among single-wall carbon nanotubes (SWNTs) on the interfacial thermal conductance between a SWNT array and silicon substrate. First, samples of SWNTs vertically aligned on silicon substrate are simulated, where both the number and arrangement of SWNTs are varied. Results reveal that the interfacial thermal conductance of a SWNT array/Si with van der Waals forces present is higher than when they are absent. To better understand how van der Waals forces affect heat transfer through the interface between SWNTs and silicon, further constructs of one SWNT surrounded by different numbers of other ones are studied, and the results show that the interfacial thermal conductance of the central SWNT increases with increasing van der Waals forces. Through analysis of the covalent bonds and vibrational density of states at the interface, we find that heat transfer across the interface is enhanced with a greater number of chemical bonds and that improved vibrational coupling of the two sides of the interface results in higher interfacial thermal conductance. Van der Waals forces stimulate heat transfer at the interface.

Interactions at the planar Ag3Sn/liquid Sn interface under ultrasonic irradiation.

PubMed

Shao, Huakai; Wu, Aiping; Bao, Yudian; Zhao, Yue; Liu, Lei; Zou, Guisheng

2017-11-01

The interactions at the interface between planar Ag 3 Sn and liquid Sn under ultrasonic irradiation were investigated. An intensive thermal grooving process occurred at Ag 3 Sn grain boundaries due to ultrasonic effects. Without ultrasonic application, planar shape of Ag 3 Sn layer gradually evolved into scalloped morphology after the solid-state Sn melting, due to a preferential dissolution of the intermetallic compounds from the regions at grain boundaries, which left behind the grooves embedding in the Ag 3 Sn layer. Under the effect of ultrasonic, stable grooves could be rapidly generated within an extremely short time (<10s) that was far less than the traditional soldering process (>10min). In addition, the deepened grooves leaded to the formation of necks at the roots of Ag 3 Sn grains, and further resulted in the strong detachment of intermetallic grains from the substrate. The intensive thermal grooving could promote the growth of Ag 3 Sn grains in the vertical direction but restrain their coarsening in the horizontal direction, consequently, an elongated morphology was presented. All these phenomena could be attributed to the acoustic cavitation and streaming effects of ultrasonic vibration. Copyright © 2017 Elsevier B.V. All rights reserved.

The Influence of Low Frequency Mechanical Vibrations on the Growth of Single Crystals

NASA Technical Reports Server (NTRS)

Feigelson, R. S.; Elwell, D.

1985-01-01

The optimum conditions for crystal growth are usually achieved either by suppressing convective fluid flows (e.g., by the use of a low-gravity environment) or by over-riding thermal and solutal convection by the use of a strong stirring action. A novel stirring technique has been developed which involves subjecting a vertical crucible to a circle in a horizontal plane (without rotation). Use of an amplitude of 3 mm at a frequency of approx 6 Hz produced complete mixing of a non-uniform aqueous liquid in a few seconds. The mixing action involved the downward flow of liquid in the outer annulus of the liquid, driven by surface waves. When the downward flowing liquid reaches the bottom of the crucible, it is reflected in a central, upward flowing spiral. This flow pattern should be beneficial for crystal growth by the Bridgman method since it will sweep impurities away from the walls and produce a more convex solid-liquid interface. Initial attempts to apply the new stirring technique to CdTe crystal growth did not show significant improvement in the number of crystals nucleated, but the interface shape appeared to be close to that predicted.

Suppressing interfacial water signals to assist the peak assignment of the N⁺-H stretching mode in sum frequency generation vibrational spectroscopy.

PubMed

Nguyen, Khoi Tan; Nguyen, Anh V

2015-11-21

Amines are one of the common functional groups of interest due to their abundant presence in natural proteins, surfactants and other chemicals. However, their accurate spectral assignment of vibrational modes, critical to interpreting SFG signals for characterizing various bio-interfaces such as protein-membrane interaction and surfactant adsorption, still remains elusive. Herein we present a systematic study to identify and justify the correct peak assignment of the N(+)-H stretching mode at the air-water interface. We used three special surfactants: hexadecylamine (a primary amine without counterions), dodecylamine hydrochloride (a primary amine with counterions) and hexadecyltrimethylammonium bromide as a control (the N(+)-H stretching mode is absent in this quarternary amine). We suppressed the SFG interfacial water signals using saturated NaCl solutions. Our designed experiments resolved the current controversy and concluded that the 3080 cm(-1) peak is from the N(+)-H vibrations, while the 3330 cm(-1) peak is not due to ammonium species but rather originates from the interfacial water vibrational modes or the backbone amide modes.

Vibrational characteristics of FRP-bonded concrete interfacial defects in a low frequency regime

NASA Astrophysics Data System (ADS)

Cheng, Tin Kei; Lau, Denvid

2014-04-01

As externally bonded fiber-reinforced polymer (FRP) is a critical load-bearing component of strengthened or retrofitted civil infrastructures, the betterment of structural health monitoring (SHM) methodology for such composites is imperative. Henceforth the vibrational characteristics of near surface interfacial defects involving delamination and trapped air pockets at the FRP-concrete interface are investigated in this study using a finite element approach. Intuitively, due to its lower interfacial stiffness compared with an intact interface, a damaged region is expected to have a set of resonance frequencies different from an intact region when excited by acoustic waves. It has been observed that, when excited acoustically, both the vibrational amplitudes and frequency peaks in the response spectrum of the defects demonstrate a significant deviation from an intact FRP-bonded region. For a thin sheet of FRP bonded to concrete with sizable interfacial defects, the fundamental mode under free vibration is shown to be relatively low, in the order of kHz. Due to the low resonance frequencies of the defects, the use of low-cost equipment for interfacial defect detection via response spectrum analysis is highly feasible.

Atomic Origins of the Self-Healing Function in Cement-Polymer Composites.

PubMed

Nguyen, Manh-Thuong; Wang, Zheming; Rod, Kenton A; Childers, M Ian; Fernandez, Carlos; Koech, Phillip K; Bennett, Wendy D; Rousseau, Roger; Glezakou, Vassiliki-Alexandra

2018-01-24

Motivated by recent advances in self-healing cement and epoxy polymer composites, we present a combined ab initio molecular dynamics and sum frequency generation (SFG) vibrational spectroscopy study of a calcium-silicate-hydrate/polymer interface. On stable, low-defect surfaces, the polymer only weakly adheres through coordination and hydrogen bonding interactions and can be easily mobilized toward defected surfaces. Conversely, on fractured surfaces, the polymer strongly anchors through ionic Ca-O bonds resulting from the deprotonation of polymer hydroxyl groups. In addition, polymer S-S groups are turned away from the cement-polymer interface, allowing for the self-healing function within the polymer. The overall elasticity and healing properties of these composites stem from a flexible hydrogen bonding network that can readily adapt to surface morphology. The theoretical vibrational signals associated with the proposed cement-polymer interfacial chemistry were confirmed experimentally by SFG vibrational spectroscopy.

Radial restricted solid-on-solid and etching interface-growth models

NASA Astrophysics Data System (ADS)

Alves, Sidiney G.

2018-03-01

An approach to generate radial interfaces is presented. A radial network recursively obtained is used to implement discrete model rules designed originally for the investigation in flat substrates. I used the restricted solid-on-solid and etching models as to test the proposed scheme. The results indicate the Kardar, Parisi, and Zhang conjecture is completely verified leading to a good agreement between the interface radius fluctuation distribution and the Gaussian unitary ensemble. The evolution of the radius agrees well with the generalized conjecture, and the two-point correlation function exhibits also a good agreement with the covariance of the Airy2 process. The approach can be used to investigate radial interfaces evolution for many other classes of universality.

Radial restricted solid-on-solid and etching interface-growth models.

PubMed

Alves, Sidiney G

2018-03-01

An approach to generate radial interfaces is presented. A radial network recursively obtained is used to implement discrete model rules designed originally for the investigation in flat substrates. I used the restricted solid-on-solid and etching models as to test the proposed scheme. The results indicate the Kardar, Parisi, and Zhang conjecture is completely verified leading to a good agreement between the interface radius fluctuation distribution and the Gaussian unitary ensemble. The evolution of the radius agrees well with the generalized conjecture, and the two-point correlation function exhibits also a good agreement with the covariance of the Airy_{2} process. The approach can be used to investigate radial interfaces evolution for many other classes of universality.

Investigation of surface charge density on solid-liquid interfaces by modulating the electrical double layer.

PubMed

Moon, Jong Kyun; Song, Myung Won; Pak, Hyuk Kyu

2015-05-20

A solid surface in contact with water or aqueous solution usually carries specific electric charges. These surface charges attract counter ions from the liquid side. Since the geometry of opposite charge distribution parallel to the solid-liquid interface is similar to that of a capacitor, it is called an electrical double layer capacitor (EDLC). Therefore, there is an electrical potential difference across an EDLC in equilibrium. When a liquid bridge is formed between two conducting plates, the system behaves as two serially connected EDLCs. In this work, we propose a new method for investigating the surface charge density on solid-liquid interfaces. By mechanically modulating the electrical double layers and simultaneously applying a dc bias voltage across the plates, an ac electric current can be generated. By measuring the voltage drop across a load resistor as a function of bias voltage, we can study the surface charge density on solid-liquid interfaces. Our experimental results agree very well with the simple equivalent electrical circuit model proposed here. Furthermore, using this method, one can determine the polarity of the adsorbed state on the solid surface depending on the material used. We expect this method to aid in the study of electrical phenomena on solid-liquid interfaces.

Sum frequency generation vibrational spectroscopy (SFG-VS) for complex molecular surfaces and interfaces: Spectral lineshape measurement and analysis plus some controversial issues

NASA Astrophysics Data System (ADS)

Wang, Hong-Fei

2016-12-01

Sum-frequency generation vibrational spectroscopy (SFG-VS) was first developed in the 1980s and it has been proven a uniquely sensitive and surface/interface selective spectroscopic probe for characterization of the structure, conformation and dynamics of molecular surfaces and interfaces. In recent years, there have been many progresses in the development of methodology and instrumentation in the SFG-VS toolbox that have significantly broadened the application to complex molecular surfaces and interfaces. In this review, after presenting a unified view on the theory and methodology focusing on the SFG-VS spectral lineshape, as well as the new opportunities in SFG-VS applications with such developments, some of the controversial issues that have been puzzling the community are discussed. The aim of this review is to present to the researchers and students interested in molecular surfaces and interfacial sciences up-to-date perspectives complementary to the existing textbooks and reviews on SFG-VS.

The interfacial structure of water droplets in a hydrophobic liquid

NASA Astrophysics Data System (ADS)

Smolentsev, Nikolay; Smit, Wilbert J.; Bakker, Huib J.; Roke, Sylvie

2017-05-01

Nanoscopic and microscopic water droplets and ice crystals embedded in liquid hydrophobic surroundings are key components of aerosols, rocks, oil fields and the human body. The chemical properties of such droplets critically depend on the interfacial structure of the water droplet. Here we report the surface structure of 200 nm-sized water droplets in mixtures of hydrophobic oils and surfactants as obtained from vibrational sum frequency scattering measurements. The interface of a water droplet shows significantly stronger hydrogen bonds than the air/water or hexane/water interface and previously reported planar liquid hydrophobic/water interfaces at room temperature. The observed spectral difference is similar to that of a planar air/water surface at a temperature that is ~50 K lower. Supercooling the droplets to 263 K does not change the surface structure. Below the homogeneous ice nucleation temperature, a single vibrational mode is present with a similar mean hydrogen-bond strength as for a planar ice/air interface.

Sum frequency generation vibrational spectroscopy (SFG-VS) for complex molecular surfaces and interfaces: Spectral lineshape measurement and analysis plus some controversial issues

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

Wang, Hong-Fei

Sum-frequency generation vibrational spectroscopy (SFG-VS) was first developed in the 1980s and it has been proven a uniquely sensitive and surface/interface selective spectroscopic probe for characterization of the structure, conformation and dynamics of molecular surfaces and interfaces. In recent years, there has been significant progress in the development of methodology and instrumentation in the SFG-VS toolbox that has significantly broadened the application to complex molecular surfaces and interfaces. In this review, after presenting a unified view on the theory and methodology focusing on the SFG-VS spectral lineshape, as well as the new opportunities in SFG-VS applications with such developments, somemore » of the controversial issues that have been puzzling the community are to be discussed. The aim of this review is to present to the researchers and students interested in molecular surfaces and interfacial sciences up-to-date perspectives complementary to the existing textbooks and reviews on SFG-VS.« less

Charge transfer kinetics at the solid-solid interface in porous electrodes

NASA Astrophysics Data System (ADS)

Bai, Peng; Bazant, Martin Z.

2014-04-01

Interfacial charge transfer is widely assumed to obey the Butler-Volmer kinetics. For certain liquid-solid interfaces, the Marcus-Hush-Chidsey theory is more accurate and predictive, but it has not been applied to porous electrodes. Here we report a simple method to extract the charge transfer rates in carbon-coated LiFePO4 porous electrodes from chronoamperometry experiments, obtaining curved Tafel plots that contradict the Butler-Volmer equation but fit the Marcus-Hush-Chidsey prediction over a range of temperatures. The fitted reorganization energy matches the Born solvation energy for electron transfer from carbon to the iron redox site. The kinetics are thus limited by electron transfer at the solid-solid (carbon-LixFePO4) interface rather than by ion transfer at the liquid-solid interface, as previously assumed. The proposed experimental method generalizes Chidsey’s method for phase-transforming particles and porous electrodes, and the results show the need to incorporate Marcus kinetics in modelling batteries and other electrochemical systems.

Fluorinated End-Groups in Electrolytes Induce Ordered Electrolyte/Anode Interface Even at Open-Circuit Potential as Revealed by Sum Frequency Generation Vibrational Spectroscopy

DOE PAGES

Horowitz, Yonatan; Han, Hui-Ling; Ralston, Walter T.; ...

2017-05-12

Fluorine-based additives have a tremendously beneficial effect on the performance of lithium-ion batteries, yet the origin of this phenomenon is unclear. This study shows that the formation of a solid-electrolyte interphase (SEI) on the anode surface in the first five charge/discharge cycles is affected by the stereochemistry of the electrolyte molecules on the anode surface starting at open-circuit potential (OCP). This study shows an anode-specific model system, the reduction of 1,2-diethoxy ethane with lithium bis(trifluoromethane)sulfonimide, as a salt on an amorphous silicon anode, and compares the electrochemical response and SEI formation to its fluorinated version, bis(2,2,2-trifluoroethoxy) ethane (BTFEOE), by summore » frequency generation (SFG) vibrational spectroscopy under reaction conditions. The SFG results suggest that the —CF 3 end-groups of the linear ether BTFEOE change their adsorption orientation on the a-Si surface at OCP, leading to a better protective layer. Finally, supporting evidence from ex situ scanning electron microscopy and X-ray photoelectron spectroscopy depth profiling measurements shows that the fluorinated ether, BTFEOE, yields a smooth SEI on the a-Si surface and enables lithium ions to intercalate deeper into the a-Si bulk.« less

Fluorinated End-Groups in Electrolytes Induce Ordered Electrolyte/Anode Interface Even at Open-Circuit Potential as Revealed by Sum Frequency Generation Vibrational Spectroscopy

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

Horowitz, Yonatan; Han, Hui-Ling; Ralston, Walter T.

Fluorine-based additives have a tremendously beneficial effect on the performance of lithium-ion batteries, yet the origin of this phenomenon is unclear. This study shows that the formation of a solid-electrolyte interphase (SEI) on the anode surface in the first five charge/discharge cycles is affected by the stereochemistry of the electrolyte molecules on the anode surface starting at open-circuit potential (OCP). This study shows an anode-specific model system, the reduction of 1,2-diethoxy ethane with lithium bis(trifluoromethane)sulfonimide, as a salt on an amorphous silicon anode, and compares the electrochemical response and SEI formation to its fluorinated version, bis(2,2,2-trifluoroethoxy) ethane (BTFEOE), by summore » frequency generation (SFG) vibrational spectroscopy under reaction conditions. The SFG results suggest that the —CF 3 end-groups of the linear ether BTFEOE change their adsorption orientation on the a-Si surface at OCP, leading to a better protective layer. Finally, supporting evidence from ex situ scanning electron microscopy and X-ray photoelectron spectroscopy depth profiling measurements shows that the fluorinated ether, BTFEOE, yields a smooth SEI on the a-Si surface and enables lithium ions to intercalate deeper into the a-Si bulk.« less

n-Alkane adsorption to polar silica surfaces.

PubMed

Brindza, Michael R; Ding, Feng; Fourkas, John T; Walker, Robert A

2010-03-21

The structures of medium-length n-alkane species (C(8)-C(11)) adsorbed to a hydrophilic silica/vapor interface were examined using vibrational sum frequency spectroscopy. Experiments sampling out-of-plane orientation show a clear pattern in vibrational band intensities that implies chains having primarily all-trans conformations lying flat along the interface. Further analysis shows that the methylene groups of the alkane chains have their local symmetry axes directed into and away from the surface. Spectra acquired under different polarization conditions interlock to reinforce this picture of interfacial structure and organization. Variation in signal intensities with chain length suggests that correlation between adsorbed monomers weakens with increasing chain length. This result stands in contrast with alkane behavior at neat liquid/vapor interfaces where longer length alkanes show considerably more surface induced ordering than short chain alkanes.

Modeling of axial vibrational control technique for CdTe VGF crystal growth under controlled cadmium partial pressure

NASA Astrophysics Data System (ADS)

Avetissov, I.; Kostikov, V.; Meshkov, V.; Sukhanova, E.; Grishechkin, M.; Belov, S.; Sadovskiy, A.

2014-01-01

A VGF growth setup assisted by axial vibrations of baffle submerged into CdTe melt with controlled Cd partial pressure was designed. An influence of baffle shape on flow velocity map, temperature distribution in CdTe melt and interface shape of growing crystal was analyzed by numerical simulation and physical modeling. To produce the desirable shape of crystal melt interface we slant under different angles vertical generatrix in a cylindrical disk and made chasing on faceplates of a disk. It was ascertained that a disk with conical generatrix formed more intensive convective flows from a faceplate with larger diameter. It was shown that at CdTe VGF crystal growth rate about 10 mm/h application of AVC technique made it possible to produce convex interface for 2 in. crystal diameter.

Origin of the blueshift of water molecules at interfaces of hydrophilic cyclic compounds

PubMed Central

Tomobe, Katsufumi; Yamamoto, Eiji; Kojić, Dušan; Sato, Yohei; Yasui, Masato; Yasuoka, Kenji

2017-01-01

Water molecules at interfaces of materials exhibit enigmatic properties. A variety of spectroscopic studies have observed a high-frequency motion in these water molecules, represented by a blueshift, at both hydrophobic and hydrophilic interfaces. However, the molecular mechanism behind this blueshift has remained unclear. Using Raman spectroscopy and ab initio molecular dynamics simulations, we reveal the molecular mechanism of the blueshift of water molecules around six monosaccharide isomers. In the first hydration shell, we found weak hydrogen-bonded water molecules that cannot have a stable tetrahedral water network. In the water molecules, the vibrational state of the OH bond oriented toward the bulk solvent strongly contributes to the observed blueshift. Our work suggests that the blueshift in various solutions originates from the vibrational motions of these observed water molecules. PMID:29282448

Change of the isoelectric point of hemoglobin at the air/water interface probed by the orientational flip-flop of water molecules.

PubMed

Devineau, Stéphanie; Inoue, Ken-Ichi; Kusaka, Ryoji; Urashima, Shu-Hei; Nihonyanagi, Satoshi; Baigl, Damien; Tsuneshige, Antonio; Tahara, Tahei

2017-04-19

Elucidation of the molecular mechanisms of protein adsorption is of essential importance for further development of biotechnology. Here, we use interface-selective nonlinear vibrational spectroscopy to investigate protein charge at the air/water interface by probing the orientation of interfacial water molecules. We measured the Im χ (2) spectra of hemoglobin, myoglobin, serum albumin and lysozyme at the air/water interface in the CH and OH stretching regions using heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectroscopy, and we deduced the isoelectric point of the protein by monitoring the orientational flip-flop of water molecules at the interface. Strikingly, our measurements indicate that the isoelectric point of hemoglobin is significantly lowered (by about one pH unit) at the air/water interface compared to that in the bulk. This can be predominantly attributed to the modifications of the protein structure at the air/water interface. Our results also suggest that a similar mechanism accounts for the modification of myoglobin charge at the air/water interface. This effect has not been reported for other model proteins at interfaces probed by conventional VSFG techniques, and it emphasizes the importance of the structural modifications of proteins at the interface, which can drastically affect their charge profiles in a protein-specific manner. The direct experimental approach using HD-VSFG can unveil the changes of the isoelectric point of adsorbed proteins at various interfaces, which is of major relevance to many biological applications and sheds new light on the effect of interfaces on protein charge.

Influence of Combined Whole-Body Vibration Plus G-Loading on Visual Performance

NASA Technical Reports Server (NTRS)

Adelstein, Bernard D.; Beutter, Brent Robert; Kaiser, Mary K.; McCann, Robert S.; Stone, Leland S.; Anderson, Mark R.; Renema, Fritz; Paloski, William H.

2009-01-01

Recent engineering analyses of the integrated Ares-Orion stack show that vibration levels for Orion crews have the potential to be much higher than those experienced in Gemini, Apollo, and Shuttle vehicles. Of particular concern to the Constellation Program (CxP) is the 12 Hz thrust oscillation (TO) that the Ares-I rocket develops during the final 20 seconds preceding first-stage separation, at maximum G-loading. While the structural-dynamic mitigations being considered can assure that vibration due to TO is reduced to below the CxP crew health limit, it remains to be determined how far below this limit vibration must be reduced to enable effective crew performance during launch. Moreover, this "performance" vibration limit will inform the operations concepts (and crew-system interface designs) for this critical phase of flight. While Gemini and Apollo studies provide preliminary guidance, the data supporting the historical limits were obtained using less advanced interface technologies and very different operations concepts. In this study, supported by the Exploration Systems Mission Directorate (ESMD) Human Research Program, we investigated display readability-a fundamental prerequisite for any interaction with electronic crew-vehicle interfaces-while observers were subjected to 12 Hz vibration superimposed on the 3.8 G loading expected for the TO period of ascent. Two age-matched groups of participants (16 general population and 13 Crew Office) performed a numerical display reading task while undergoing sustained 3.8 G loading and whole-body vibration at 0, 0.15, 0.3, 0.5, and 0.7 g in the eyeballs in/out (x-axis) direction. The time-constrained reading task used an Orion-like display with 10- and 14-pt non-proportional sans-serif fonts, and was designed to emulate the visual acquisition and processing essential for crew system monitoring. Compared to the no-vibration baseline, we found no significant effect of vibration at 0.15 and 0.3 g on task error rates (ER) or response times (RT). Significant degradations in both ER and RT, however, were observed at 0.5 and 0.7 g for 10-pt, and at 0.7 g for 14-pt font displays. These objective performance measures were mirrored by participants' subjective ratings. Interestingly, we found that the impact of vibration on ER increased with distance from the center of the display, but only for vertical displacements. Furthermore, no significant ER or RT aftereffects were detected immediately following vibration, regardless of amplitude. Lastly, given that our reading task required no specialized spaceflight expertise, our finding that effects were not statistically distinct between our two groups is not surprising. The results from this empirical study provide initial guidance for evaluating the display readability trade-space between text-font size and vibration amplitude. However, the outcome of this work should be considered preliminary in nature for a number of reasons: 1. The single 12 Hz x-axis vibration employed was based on earlier load-cycle models of the induced TO environment at the end of Ares-I first stage flight. Recent analyses of TO mitigation designs suggest that significant concurrent off-axis vibration may also occur. 2. The shirtsleeve environment in which we tested fails to capture the full kinematic and dynamic complexity of the physical interface between crewmember and the still-to-bematured helmet-suit-seat designs, and the impact these will have for vibration transmission and consequent performance. 3. By examining performance in this reading and number processing task, we are only assessing readability, a first and necessary step that in itself does not directly address the performance of more sophisticated operational tasks such as vehicle-health monitoring or manual control of the vehicle.

Site-specific orientation of an α-helical peptide ovispirin-1 from isotope-labeled SFG spectroscopy.

PubMed

Ding, Bei; Laaser, Jennifer E; Liu, Yuwei; Wang, Pengrui; Zanni, Martin T; Chen, Zhan

2013-11-27

Sum-frequency generation (SFG) vibrational spectroscopy is often used to probe the backbone structures and orientations of polypeptides at surfaces. Using the ovispirin-1 polypeptide at the solid/liquid interface of polystyrene, we demonstrate for the first time that SFG can probe the polarization response of a single-isotope-labeled residue. To interpret the spectral intensities, we simulated the spectra using an excitonic Hamiltonian approach. We show that the polarization dependence of either the label or the unlabeled amide I band alone does not provide sufficient structural constraints to obtain both the tilt and the twist of the ovispirin helix at a solid/liquid interface, but that both can be determined from the polarization dependence of the complete spectrum. For ovispirin, the detailed analysis of the polarized SFG experimental data shows that the helix axis is tilted at roughly 138° from the surface normal, and the transition dipole of the isotope-labeled C═O group is tilted at 23° from the surface normal, with the hydrophobic region facing the polystyrene surface. We further demonstrate that the Hamiltonian approach is able to address the coupling effect and the structural disorder. For comparison, we also collected the FTIR spectrum of ovispirin under similar conditions, which reveals the enhanced sensitivity of SFG for structural studies of single monolayer peptide surfaces. Our study provides insight into how structural and environmental effects appear in SFG spectra of the amide I band and establishes that SFG of isotope-labeled peptides will be a powerful technique for elucidating secondary structures with residue-by-residue resolution.

Site-specific Orientation of an α-helical Peptide Ovispirin-1 from Isotope Labeled SFG Spectroscopy

PubMed Central

Ding, Bei; Laaser, Jennifer E.; Liu, Yuwei; Wang, Pengrui; Zanni, Martin T.; Chen, Zhan

2013-01-01

Sum-frequency generation (SFG) vibrational spectroscopy is often used to probe the backbone structures and orientations of polypeptides at surfaces. Using the ovispirin-1 polypeptide at the solid/liquid interface of polystyrene, we demonstrate for the first time that SFG can probe the polarization response of a single isotope labeled residue. To interpret the spectral intensities, we simulated the spectra using an excitonic Hamiltonian approach. We show that the polarization dependence of either the label or the unlabeled amide I band alone does not provide sufficient structural constraints to obtain both the tilt and the twist of the ovispirin helix at a solid/liquid interface, but that both can be determined from the polarization dependence of the complete spectrum. For ovispirin, the detailed analysis of the polarized SFG experimental data shows that the helix axis is tilted at roughly 138 degrees from the surface normal, and the transition dipole of the isotope labeled C=O group is tilted at 23 degrees from the surface normal, with the hydrophobic region facing the polystyrene surface. We further demonstrated that the Hamiltonian approach is able to address the coupling effect and the structural disorder. For comparison, we also collected the FTIR spectrum of ovispirin under similar conditions, which reveals the enhanced sensitivity of SFG for structural studies of single monolayer peptide surfaces. Our study provides insight into how structural and environmental effects appear in SFG spectra of the amide I band and establishes that SFG of isotope labeled peptides will be a powerful technique for elucidating secondary structures with residue-by-residue resolution. PMID:24228619

Pressure Oscillations and Structural Vibrations in Space Shuttle RSRM and ETM-3 Motors

NASA Technical Reports Server (NTRS)

Mason, D. R.; Morstadt, R. A.; Cannon, S. M.; Gross, E. G.; Nielsen, D. B.

2004-01-01

The complex interactions between internal motor pressure oscillations resulting from vortex shedding, the motor's internal acoustic modes, and the motor's structural vibration modes were assessed for the Space Shuttle four-segment booster Reusable Solid Rocket Motor and for the five-segment engineering test motor ETM-3. Two approaches were applied 1) a predictive procedure based on numerically solving modal representations of a solid rocket motor s acoustic equations of motion and 2) a computational fluid dynamics two-dimensional axi-symmetric large eddy simulation at discrete motor burn times.

KENNEDY SPACE CENTER, FLA. - A camera is installed on the aft skirt of a solid rocket booster in preparation for a vibration test of the Mobile Launcher Platform with SRBs and external tank mounted. The MLP will roll from one bay to another in the Vehicle Assembly Building.

NASA Image and Video Library

2003-11-06

KENNEDY SPACE CENTER, FLA. - A camera is installed on the aft skirt of a solid rocket booster in preparation for a vibration test of the Mobile Launcher Platform with SRBs and external tank mounted. The MLP will roll from one bay to another in the Vehicle Assembly Building.

Investigation of compositional segregation during unidirectional solidification of solid solution semiconducting alloys

NASA Technical Reports Server (NTRS)

Wang, J. C.

1982-01-01

Compositional segregation of solid solution semiconducting alloys in the radial direction during unidirectional solidification was investigated by calculating the effect of a curved solid liquid interface on solute concentration at the interface on the solid. The formulation is similar to that given by Coriell, Boisvert, Rehm, and Sekerka except that a more realistic cylindrical coordinate system which is moving with the interface is used. Analytical results were obtained for very small and very large values of beta with beta = VR/D, where V is the velocity of solidification, R the radius of the specimen, and D the diffusivity of solute in the liquid. For both very small and very large beta, the solute concentration at the interface in the solid C(si) approaches C(o) (original solute concentration) i.e., the deviation is minimal. The maximum deviation of C(si) from C(o) occurs for some intermediate value of beta.

How interfaces affect hydrophobically driven polymer folding.

PubMed

Jamadagni, Sumanth N; Godawat, Rahul; Dordick, Jonathan S; Garde, Shekhar

2009-04-02

Studies of folding-unfolding of hydrophobic polymers in water provide an excellent starting point to probe manybody hydrophobic interactions in the context of realistic self-assembly processes. Such studies in bulk water have highlighted the similarities between thermodynamics of polymer collapse and of protein folding, and emphasized the role of hydration-water structure, density, and fluctuations-in the folding kinetics. Hydrophobic polymers are interfacially active-that is, they prefer locations at aqueous interfaces relative to bulk water-consistent with their low solubility. How does the presence of a hydrophobic solid surface or an essentially hydrophobic vapor-water interface affect the structural, thermodynamic, and kinetic aspects of polymer folding? Using extensive molecular dynamics simulations, we show that the large hydrophobic driving force for polymer collapse in bulk water is reduced at a solid alkane-water interface and further reduced at a vapor-water interface. As a result, at the solid-water interface, folded structures are marginally stable, whereas the vapor-liquid interface unfolds polymers completely. Structural sampling is also significantly affected by the interface. For example, at the solid-water interface, polymer conformations are quasi-2- dimensional, with folded states being pancake-like structures. At the vapor-water interface, the hydrophobic polymer is significantly excluded from the water phase and freely samples a broad range of compact to extended structures. Interestingly, although the driving force for folding is considerably lower, kinetics of folding are faster at both interfaces, highlighting the role of enhanced water fluctuations and dynamics at a hydrophobic interface.

Ne matrix spectra of the sym-C6Br3F3+ radical cation

USGS Publications Warehouse

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

1981-01-01

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

Dynamic stabilization of the Rayleigh-Taylor instability of miscible liquids and the related "frozen waves"

NASA Astrophysics Data System (ADS)

Wolf, Gerd Gerhard H.

2018-02-01

Superimposed miscible liquids, the heavier one on top, when subjected to vibrations vertical to their interface (dynamic stabilization), can only be maintained for a certain period. A mechanism is presented explaining the resulting process of degradation and "anomalous diffusion" through that interface. Superimposed liquids, the lighter one on top, exposed to horizontal vibrations, develop a saw-tooth-like pattern called "frozen waves." These are subject to conditions similar to those of dynamic stabilization and, if miscible, thus can also only be maintained for a certain period. A further analysis of these processes would be desirable, also in view of their relation to analogue phenomena.

Influence of the side chain and substrate on polythiophene thin film surface, bulk, and buried interfacial structures.

PubMed

Xiao, Minyu; Jasensky, Joshua; Zhang, Xiaoxian; Li, Yaoxin; Pichan, Cayla; Lu, Xiaolin; Chen, Zhan

2016-08-10

The molecular structures of organic semiconducting thin films mediate the performance of various devices composed of such materials. To fully understand how the structures of organic semiconductors alter on substrates due to different polymer side chains and different interfacial interactions, thin films of two kinds of polythiophene derivatives with different side-chains, poly(3-hexylthiophene) (P3HT) and poly(3-potassium-6-hexanoate thiophene) (P3KHT), were deposited and compared on various surfaces. A combination of analytical tools was applied in this research: contact angle goniometry and X-ray photoelectron spectroscopy (XPS) were used to characterize substrate dielectric surfaces with varied hydrophobicity for polymer film deposition; X-ray diffraction and UV-vis spectroscopy were used to examine the polythiophene film bulk structure; sum frequency generation (SFG) vibrational spectroscopy was utilized to probe the molecular structures of polymer film surfaces in air and buried solid/solid interfaces. Both side-chain hydrophobicity and substrate hydrophobicity were found to mediate the crystallinity of the polythiophene film, as well as the orientation of the thiophene ring within the polymer backbone at the buried polymer/substrate interface and the polymer thin film surface in air. For the same type of polythiophene film deposited on different substrates, a more hydrophobic substrate surface induced thiophene ring alignment with the surface normal at both the buried interface and on the surface in air. For different films (P3HT vs. P3KHT) deposited on the same dielectric substrate, a more hydrophobic polythiophene side chain caused the thiophene ring to align more towards the surface at the buried polymer/substrate interface and on the surface in air. We believe that the polythiophene surface, bulk, and buried interfacial molecular structures all influence the hole mobility within the polythiophene film. Successful characterization of an organic conducting thin film surface, buried interfacial, and bulk structures is a first crucial step in understanding the structure-function relationship of such films in order to optimize device performance. An in-depth understanding on how the side-chain influences the interfacial and surface polymer orientation will guide the future molecular structure design of organic semiconductors.

KENNEDY SPACE CENTER, FLA. - The crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, along the crawlerway in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - The crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, along the crawlerway in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

System level mechanical testing of the Clementine spacecraft

NASA Technical Reports Server (NTRS)

Haughton, James; Hauser, Joseph; Raynor, William; Lynn, Peter

1994-01-01

This paper discusses the system level structural testing that was performed to qualify the Clementine Spacecraft for flight. These tests included spin balance, combined acoustic and axial random vibration, lateral random vibration, quasi-static loads, pyrotechnic shock, modal survey and on-orbit jitter simulation. Some innovative aspects of this effort were: the simultaneously combined acoustic and random vibration test; the mass loaded interface modal survey test; and the techniques used to assess how operating on board mechanisms and thrusters affect sensor vision.

Entropy in statistical energy analysis.

PubMed

Le Bot, Alain

2009-03-01

In this paper, the second principle of thermodynamics is discussed in the framework of statistical energy analysis (SEA). It is shown that the "vibrational entropy" and the "vibrational temperature" of sub-systems only depend on the vibrational energy and the number of resonant modes. A SEA system can be described as a thermodynamic system slightly out of equilibrium. In steady-state condition, the entropy exchanged with exterior by sources and dissipation exactly balances the production of entropy by irreversible processes at interface between SEA sub-systems.

Analytical model for vibration prediction of two parallel tunnels in a full-space

NASA Astrophysics Data System (ADS)

He, Chao; Zhou, Shunhua; Guo, Peijun; Di, Honggui; Zhang, Xiaohui

2018-06-01

This paper presents a three-dimensional analytical model for the prediction of ground vibrations from two parallel tunnels embedded in a full-space. The two tunnels are modelled as cylindrical shells of infinite length, and the surrounding soil is modelled as a full-space with two cylindrical cavities. A virtual interface is introduced to divide the soil into the right layer and the left layer. By transforming the cylindrical waves into the plane waves, the solution of wave propagation in the full-space with two cylindrical cavities is obtained. The transformations from the plane waves to cylindrical waves are then used to satisfy the boundary conditions on the tunnel-soil interfaces. The proposed model provides a highly efficient tool to predict the ground vibration induced by the underground railway, which accounts for the dynamic interaction between neighbouring tunnels. Analysis of the vibration fields produced over a range of frequencies and soil properties is conducted. When the distance between the two tunnels is smaller than three times the tunnel diameter, the interaction between neighbouring tunnels is highly significant, at times in the order of 20 dB. It is necessary to consider the interaction between neighbouring tunnels for the prediction of ground vibrations induced underground railways.

Experiments on Ultrasonic Lubrication Using a Piezoelectrically-assisted Tribometer and Optical Profilometer

PubMed Central

Dong, Sheng; Dapino, Marcelo

2015-01-01

Friction and wear are detrimental to engineered systems. Ultrasonic lubrication is achieved when the interface between two sliding surfaces is vibrated at a frequency above the acoustic range (20 kHz). As a solid-state technology, ultrasonic lubrication can be used where conventional lubricants are unfeasible or undesirable. Further, ultrasonic lubrication allows for electrical modulation of the effective friction coefficient between two sliding surfaces. This property enables adaptive systems that modify their frictional state and associated dynamic response as the operating conditions change. Surface wear can also be reduced through ultrasonic lubrication. We developed a protocol to investigate the dependence of friction force reduction and wear reduction on the linear sliding velocity between ultrasonically lubricated surfaces. A pin-on-disc tribometer was built which differs from commercial units in that a piezoelectric stack is used to vibrate the pin at 22 kHz normal to the rotating disc surface. Friction and wear metrics including effective friction force, volume loss, and surface roughness are measured without and with ultrasonic vibrations at a constant pressure of 1 to 4 MPa and three different sliding velocities: 20.3, 40.6, and 87 mm/sec. An optical profilometer is utilized to characterize the wear surfaces. The effective friction force is reduced by 62% at 20.3 mm/sec. Consistently with existing theories for ultrasonic lubrication, the percent reduction in friction force diminishes with increasing speed, down to 29% friction force reduction at 87 mm/sec. Wear reduction remains essentially constant (49%) at the three speeds considered. PMID:26436691

Temperature effect on the vibrational dynamics of cyclodextrin inclusion complexes: investigation by FTIR-ATR spectroscopy and numerical simulation.

PubMed

Crupi, Vincenza; Majolino, Domenico; Venuti, Valentina; Guella, Graziano; Mancini, Ines; Rossi, Barbara; Verrocchio, Paolo; Viliani, Gabriele; Stancanelli, Rosanna

2010-07-01

The vibrational dynamics of solid inclusion complexes of the nonsteroidal anti-inflammatory drug Ibuprofen (IBP) with beta-cyclodextrin (beta-CD) and methyl-beta-cyclodextrin (Me-beta-CD) has been investigated by using attenuated total reflection-Fourier transform infrared FTIR-ATR spectroscopy, in order to monitor the changes induced, as a consequence of complexation, on the vibrational spectrum of IBP, in the wavenumber range 600-4000 cm(-1). Quantum chemical calculations were performed on monomeric and dimeric structures of IBP, derived from symmetric hydrogen bonding of the two carboxylic groups, in order to unambiguously assign some characteristic IR bands in the IBP spectrum. The evolution in temperature from 250 to 340 K of the C horizontal lineO stretching vibration, described by a best-fit procedure, allowed us to extract the thermodynamic parameter DeltaH associated to the binding of IBP with betaCDs in the solid phase. By comparing these results, Me-beta-CD has been shown to be the most effective carrier for IBP.

A scalable nonlinear fluid-structure interaction solver based on a Schwarz preconditioner with isogeometric unstructured coarse spaces in 3D

NASA Astrophysics Data System (ADS)

Kong, Fande; Cai, Xiao-Chuan

2017-07-01

Nonlinear fluid-structure interaction (FSI) problems on unstructured meshes in 3D appear in many applications in science and engineering, such as vibration analysis of aircrafts and patient-specific diagnosis of cardiovascular diseases. In this work, we develop a highly scalable, parallel algorithmic and software framework for FSI problems consisting of a nonlinear fluid system and a nonlinear solid system, that are coupled monolithically. The FSI system is discretized by a stabilized finite element method in space and a fully implicit backward difference scheme in time. To solve the large, sparse system of nonlinear algebraic equations at each time step, we propose an inexact Newton-Krylov method together with a multilevel, smoothed Schwarz preconditioner with isogeometric coarse meshes generated by a geometry preserving coarsening algorithm. Here "geometry" includes the boundary of the computational domain and the wet interface between the fluid and the solid. We show numerically that the proposed algorithm and implementation are highly scalable in terms of the number of linear and nonlinear iterations and the total compute time on a supercomputer with more than 10,000 processor cores for several problems with hundreds of millions of unknowns.

A scalable nonlinear fluid–structure interaction solver based on a Schwarz preconditioner with isogeometric unstructured coarse spaces in 3D

DOE PAGES

Kong, Fande; Cai, Xiao-Chuan

2017-03-24

Nonlinear fluid-structure interaction (FSI) problems on unstructured meshes in 3D appear many applications in science and engineering, such as vibration analysis of aircrafts and patient-specific diagnosis of cardiovascular diseases. In this work, we develop a highly scalable, parallel algorithmic and software framework for FSI problems consisting of a nonlinear fluid system and a nonlinear solid system, that are coupled monolithically. The FSI system is discretized by a stabilized finite element method in space and a fully implicit backward difference scheme in time. To solve the large, sparse system of nonlinear algebraic equations at each time step, we propose an inexactmore » Newton-Krylov method together with a multilevel, smoothed Schwarz preconditioner with isogeometric coarse meshes generated by a geometry preserving coarsening algorithm. Here ''geometry'' includes the boundary of the computational domain and the wet interface between the fluid and the solid. We show numerically that the proposed algorithm and implementation are highly scalable in terms of the number of linear and nonlinear iterations and the total compute time on a supercomputer with more than 10,000 processor cores for several problems with hundreds of millions of unknowns.« less

Vibrational Stark Effect to Probe the Electric-Double Layer of the Ionic Liquid-Metal Electrodes

NASA Astrophysics Data System (ADS)

Garcia Rey, Natalia; Moore, Alexander Knight; Toyouchi, Shuichi; Dlott, Dana

2017-06-01

Vibrational sum frequency generation (VSFG) spectroscopy is used to study the effect of room temperature ionic liquids (RTILs) in situ at the electrical double layer (EDL). RTILs have been recognized as electrolytes without solvent for applications in batteries, supercapacitors and electrodeposition^{1}. The molecular response of the RTIL in the EDL affects the performance of these devices. We use the vibrational Stark effect on CO as a probe to detect the changes in the electric field affected by the RTIL across the EDL on metal electrodes. The Stark effect is a shift in the frequency in response to an externally applied electric field and also influenced by the surrounding electrolyte and electrode^{2}. The CO Stark shift is monitored by the CO-VSFG spectra on Pt or Ag in a range of different imidazolium-based RTILs electrolytes, where their composition is tuned by exchanging the anion, the cation or the imidazolium functional group. We study the free induction decay (FID)^{3} of the CO to monitor how the RTIL structure and composition affect the vibrational relaxation of the CO. Combining the CO vibrational Stark effect and the FID allow us to understand how the RTIL electrochemical response, molecular orientation response and collective relaxation affect the potential drop of the electric field across the EDL, and, in turn, how determines the electrical capacitance or reactivity of the electrolyte/electrode interface. ^{1}Fedorov, M. V.; Kornyshev, A. A., Ionic Liquids at Electrified Interfaces. Chem. Rev. 2014, 114, 2978-3036. ^{2} (a) Lambert, D. K., Vibrational Stark Effect of Adsorbates at Electrochemical Interfaces. Electrochim. Acta 1996, 41, 623-630. (b) Oklejas, V.; Sjostrom, C.; Harris, J. M., SERS Detection of the Vibrational Stark Effect from Nitrile-Terminated SAMs to Probe Electric Fields in the Diffuse Double-Layer. J. Am. Chem. Soc. 2002, 124, 2408-2409. ^{3}Symonds, J. P. R.; Arnolds, H.; Zhang, V. L.; Fukutani, K.; King, D. A.,Broadband Femtosecond Sum-Frequency Spectroscopy of CO on Ru{1010} in the Frequency and Time Domains. J. Chem. Phys. 2004, 120, 7158-7164.

Interfacial phonon scattering and transmission loss in >1 μm thick silicon-on-insulator thin films

NASA Astrophysics Data System (ADS)

Jiang, Puqing; Lindsay, Lucas; Huang, Xi; Koh, Yee Kan

2018-05-01

Scattering of phonons at boundaries of a crystal (grains, surfaces, or solid/solid interfaces) is characterized by the phonon wavelength, the angle of incidence, and the interface roughness, as historically evaluated using a specularity parameter p formulated by Ziman [Electrons and Phonons (Clarendon Press, Oxford, 1960)]. This parameter was initially defined to determine the probability of a phonon specularly reflecting or diffusely scattering from the rough surface of a material. The validity of Ziman's theory as extended to solid/solid interfaces has not been previously validated. To better understand the interfacial scattering of phonons and to test the validity of Ziman's theory, we precisely measured the in-plane thermal conductivity of a series of Si films in silicon-on-insulator (SOI) wafers by time-domain thermoreflectance (TDTR) for a Si film thickness range of 1-10 μm and a temperature range of 100-300 K. The Si /SiO2 interface roughness was determined to be 0.11 ±0.04 nm using transmission electron microscopy (TEM). Furthermore, we compared our in-plane thermal conductivity measurements to theoretical calculations that combine first-principles phonon transport with Ziman's theory. Calculations using Ziman's specularity parameter significantly overestimate values from the TDTR measurements. We attribute this discrepancy to phonon transmission through the solid/solid interface into the substrate, which is not accounted for by Ziman's theory for surfaces. The phonons that are specularly transmitted into an amorphous layer will be sufficiently randomized by the time they come back to the crystalline Si layer, the effect of which is practically equivalent to a diffuse reflection at the interface. We derive a simple expression for the specularity parameter at solid/amorphous interfaces and achieve good agreement between calculations and measurement values.

Water: a responsive small molecule.

PubMed

Shultz, Mary Jane; Vu, Tuan Hoang; Meyer, Bryce; Bisson, Patrick

2012-01-17

Unique among small molecules, water forms a nearly tetrahedral yet flexible hydrogen-bond network. In addition to its flexibility, this network is dynamic: bonds are formed or broken on a picosecond time scale. These unique features make probing the local structure of water challenging. Despite the challenges, there is intense interest in developing a picture of the local water structure due to water's fundamental importance in many fields of chemistry. Understanding changes in the local network structure of water near solutes likely holds the key to unlock problems from analyzing parameters that determine the three dimensional structure of proteins to modeling the fate of volatile materials released into the atmosphere. Pictures of the local structure of water are heavily influenced by what is known about the structure of ice. In hexagonal I(h) ice, the most stable form of solid water under ordinary conditions, water has an equal number of donor and acceptor bonds; a kind of symmetry. This symmetric tetrahedral coordination is only approximately preserved in the liquid. The most obvious manifestation of this altered tetrahedral bonding is the greater density in the liquid compared with the solid. Formation of an interface or addition of solutes further modifies the local bonding in water. Because the O-H stretching frequency is sensitive to the environment, vibrational spectroscopy provides an excellent probe for the hydrogen-bond structure in water. In this Account, we examine both local interactions between water and small solutes and longer range interactions at the aqueous surface. Locally, the results suggest that water is not a symmetric donor or acceptor, but rather has a propensity to act as an acceptor. In interactions with hydrocarbons, action is centered at the water oxygen. For soluble inorganic salts, interaction is greater with the cation than the anion. The vibrational spectrum of the surface of salt solutions is altered compared with that of neat water. Studies of local salt-water interactions suggest that the picture of the local water structure and the ion distribution at the surface deduced from the surface vibrational spectrum should encompass both ions of the salt.

Optical, morphological and structural characterization of Langmuir-Schaefer films of a functionalized copper phthalocyanine.

PubMed

Giancane, Gabriele; Filippo, Emanuela; Manno, Daniela; Serra, Antonio; Valli, Ludovico

2011-11-01

Langmuir-Schaefer (LS) films of copper(II) tetrakis-(isoprpoxy-carbonyl)-phthalocyanine (TiPCuPc) have been deposited onto various solid supports. Its floating film have been characterized at the air-water interface by means of Brewster Angle Microscopy and Langmuir curves. Vibrational modes of multilayer transferred LS film have been studied by Raman spectroscopy and the optical parameters (refractive index n and extinction coefficient k) have been determined in the visible range of the electromagnetic spectrum. Linearly polarized light absorbance measurements have been performed at room temperature in the 400-800 nm spectral range and the average orientation of the phthalocyanine rings have been estimated. Transmission electron microscopy has been also used to characterize the morphological properties of the LS film and a close packed arrangement of the deposited molecules has been observed. Copyright © 2011 Elsevier Inc. All rights reserved.

Calibration-free portable Young's-modulus tester with isolated langasite oscillator.

PubMed

Ogi, Hirotsugu; Sakamoto, Yuto; Hirao, Masahiko

2014-09-01

A ballpoint-pen-type portable ultrasonic oscillator is developed for quantitative measurement of Young's modulus on a solid. It consists of an electrodeless rod-shaped langasite oscillator with a tungsten-carbide spherical-shaped tip at the end, permanent magnets for making a constant force at the contact interface, and antennas for exciting and detecting the longitudinal vibration contactlessly. The resonance frequency of the oscillator is changed by contact with the specimen, reflecting Young's modulus of the specimen at the contact area. The langasite oscillator is supported at the nodal points so that its acoustical contact occurs only at the specimen, making a calibration-free measurement realistic. Young's moduli of various specimens were evaluated within 15% error just by touching the specimens with the probe. The error becomes smaller than 10% for lower Young-modulus materials (<∼150 GPa). Copyright © 2014 Elsevier B.V. All rights reserved.

Dynamic microscopy of nanoscale cluster growth at the solid-liquid interface.

PubMed

Williamson, M J; Tromp, R M; Vereecken, P M; Hull, R; Ross, F M

2003-08-01

Dynamic processes at the solid-liquid interface are of key importance across broad areas of science and technology. Electrochemical deposition of copper, for example, is used for metallization in integrated circuits, and a detailed understanding of nucleation, growth and coalescence is essential in optimizing the final microstructure. Our understanding of processes at the solid-vapour interface has advanced tremendously over the past decade due to the routine availability of real-time, high-resolution imaging techniques yielding data that can be compared quantitatively with theory. However, the difficulty of studying the solid-liquid interface leaves our understanding of processes there less complete. Here we analyse dynamic observations--recorded in situ using a novel transmission electron microscopy technique--of the nucleation and growth of nanoscale copper clusters during electrodeposition. We follow in real time the evolution of individual clusters, and compare their development with simulations incorporating the basic physics of electrodeposition during the early stages of growth. The experimental technique developed here is applicable to a broad range of dynamic phenomena at the solid-liquid interface.

Surface vibrational structure at alkane liquid/vapor interfaces

NASA Astrophysics Data System (ADS)

Esenturk, Okan; Walker, Robert A.

2006-11-01

Broadband vibrational sum frequency spectroscopy (VSFS) has been used to examine the surface structure of alkane liquid/vapor interfaces. The alkanes range in length from n-nonane (C9H20) to n-heptadecane (C17H36), and all liquids except heptadecane are studied at temperatures well above their bulk (and surface) freezing temperatures. Intensities of vibrational bands in the CH stretching region acquired under different polarization conditions show systematic, chain length dependent changes. Data provide clear evidence of methyl group segregation at the liquid/vapor interface, but two different models of alkane chain structure can predict chain length dependent changes in band intensities. Each model leads to a different interpretation of the extent to which different chain segments contribute to the anisotropic interfacial region. One model postulates that changes in vibrational band intensities arise solely from a reduced surface coverage of methyl groups as alkane chain length increases. The additional methylene groups at the surface must be randomly distributed and make no net contribution to the observed VSF spectra. The second model considers a simple statistical distribution of methyl and methylene groups populating a three dimensional, interfacial lattice. This statistical picture implies that the VSF signal arises from a region extending several functional groups into the bulk liquid, and that the growing fraction of methylene groups in longer chain alkanes bears responsibility for the observed spectral changes. The data and resulting interpretations provide clear benchmarks for emerging theories of molecular structure and organization at liquid surfaces, especially for liquids lacking strong polar ordering.

On the absence of reverse running waves in general displacement of lattice vibration in popular books on solid state theory

NASA Astrophysics Data System (ADS)

Xia, Shangda; Lou, Liren

2018-05-01

In this article we point out that there is a deficiency in the presentation of the general solution of harmonic lattice vibration, the omission of half of the allowed running waves, in many popular textbooks published since 1940, e.g. O Madelung’s 1978 Introduction to Solid-State Theory and J Solyom’s 2007 Fundamentals of the Physics of Solids, vol 1. So we provide a revised presentation, which gives a complete general solution and demonstrates clearly that the conventional complex normal coordinate should be a superposition of two coordinates (multiplied by a factor \\sqrt{1/2}) of running waves travelling oppositely along q and -q, not only a coordinate of a unidirectional running wave as many books considered. It is noticed that the book, Quantum Theory of the Solid State: An Introduction, by L Kantorovich, published in 2004, and the review article, ‘Phonons in perfect crystals’ by W Cochran and R A Cowly, published in 1967, for a one-dimensional single-atom chain gave correct (but not normalized) formulae for the general solution of lattice vibration and the normal coordinate. However, both of them stated still that each normal coordinate describes an independent mode of vibration, which in our opinion needs to be further discussed. Moreover, in books such as Fundamentals of the Physics of Solids, vol 1, by J Solyom, and The Physics and Chemistry of Solids, by S R Elliott, published in 2006 and 2007, respectively, the reverse waves were still lost. Hence, we also discuss a few related topics. In quantization of the lattice vibration, the introduction of the conventional two (not one) independent phonon operators in a normal coordinate is closely related to the ‘independence’ of the two constituent waves mentioned above, and we propose a simple propositional relation between the phonon operator and the corresponding running wave coordinate. Moreover, only the coordinate of the superposition wave (not the running wave), as the normal coordinate can give the correct quantization commutation relations. In addition, there is an interference between the direct and reverse running waves in kinetic and potential energies, which also questions the popular term ‘normal mode’ for a running wave mode. Therefore we have made a few suggestions and discuss the terms of relative quantities.

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

NASA Technical Reports Server (NTRS)

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

1985-01-01

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

The CFVib Experiment: Control of Fluids in Microgravity with Vibrations

NASA Astrophysics Data System (ADS)

Fernandez, J.; Sánchez, P. Salgado; Tinao, I.; Porter, J.; Ezquerro, J. M.

2017-10-01

The Control of Fluids in Microgravity with Vibrations (CFVib) experiment was selected for the 2016 Fly Your Thesis! programme as part of the 65th ESA Parabolic Flight Campaign. The aim of the project is to observe the potentially complex behaviour of vibrated liquids in weightless environments and to investigate the extent to which small-amplitude vibrations can be used to influence and control this behaviour. Piezoelectric materials are used to generate high-frequency vibrations to drive surface waves and large-scale reorientation of the interface. The theory of vibroequilibria, which treats the quasi-stationary surface configurations achieved by this reorientation, was used to predict interesting parameter regimes and interpret fluid behaviour. Here we describe the scientific motivation, objectives, and design of the experiment.

A new model for fluid velocity slip on a solid surface.

PubMed

Shu, Jian-Jun; Teo, Ji Bin Melvin; Chan, Weng Kong

2016-10-12

A general adsorption model is developed to describe the interactions between near-wall fluid molecules and solid surfaces. This model serves as a framework for the theoretical modelling of boundary slip phenomena. Based on this adsorption model, a new general model for the slip velocity of fluids on solid surfaces is introduced. The slip boundary condition at a fluid-solid interface has hitherto been considered separately for gases and liquids. In this paper, we show that the slip velocity in both gases and liquids may originate from dynamical adsorption processes at the interface. A unified analytical model that is valid for both gas-solid and liquid-solid slip boundary conditions is proposed based on surface science theory. The corroboration with the experimental data extracted from the literature shows that the proposed model provides an improved prediction compared to existing analytical models for gases at higher shear rates and close agreement for liquid-solid interfaces in general.

A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer-Draw Graphical Interface.

PubMed

Presti, Davide; Pedone, Alfonso; Licari, Daniele; Barone, Vincenzo

2017-05-09

We present the implementation of the solid state (SoS)NMR module for the simulation of several 1D and 2D NMR spectra of all the elements in the periodic table in the virtual multifrequency spectrometer (VMS). This module is fully integrated with the graphical user interface of VMS (VMS-Draw) [Licari et al., J. Comput. Chem. 36, 2015, 321-334], a freeware tool which allows a user-friendly handling of structures and analyses of advanced spectroscopical properties of chemical compounds-from model systems to real-world applications. Besides the numerous modules already available in VMS for the study of electronic, optical, vibrational, vibronic, and EPR properties, here the simulation of NMR spectra is presented with a particular emphasis on those techniques usually employed to investigate solid state systems. The SoSNMR module benefits from its ability to work under both periodic and nonperiodic conditions, such that small molecules/molecular clusters can be treated, as well as extended three-dimensional systems enforcing (or not) translational periodicity. These features allow VMS to simulate spectra resulting from NMR calculations by some popular quantum chemistry codes, namely Gaussian09/16, Castep, and Quantum Espresso. The effectiveness of the SoSNMR module of VMS is examined throughout the manuscript, and applied to simulate 1D static, MAS, and VAS NMR spectra as well as 2D correlation (90°, MAS) and MQMAS spectra of active NMR nuclei embedded in different amorphous and crystalline systems of actual interest in chemistry and material science. Finally, the program is able to simulate the spectra of both the total ensemble of spin-active nuclei present in the system and of subensembles differentiated depending on the chemical environment of the first and second coordination sphere in a very general way applicable to any kind of systems.

The cohesive law of particle/binder interfaces in solid propellants

NASA Astrophysics Data System (ADS)

Tan, H.

2011-10-01

Solid propellants are treated as composites with high volume fraction of particles embedded in the polymeric binder. A micromechanics model is developed to establish the link between the microscopic behavior of particle/binder interfaces and the macroscopic constitutive information. This model is then used to determine the tension/shearing coupled interface cohesive law of a redesigned solid rocket motor propellant, based on the experimental data of the stress-strain and dilatation-strain curves for the material under slow rate uniaxial tension.

Active hopper for promoting flow of bulk granular or powdered solids

DOEpatents

Saunders, Timothy; Brady, John D.

2013-04-02

An apparatus that promotes the flow of materials has a body having an inner shape for holding the materials, a wall having a shape that approximates a portion of the inner shape of the body, and a vibrator attached to the wall. The wall may be disposed vertically within the body close to the body's inner shape. The vibrator transfers vibrations to the wall to agitate the material and encourage material flow.

Application of THz Vibrational Spectroscopy to Molecular Characterization and the Theoretical Fundamentals: An Illustration Using Saccharide Molecules.

PubMed

Zhang, Feng; Wang, Houng-Wei; Tominaga, Keisuke; Hayashi, Michitoshi; Hasunuma, Tomohisa; Kondo, Akihiko

2017-02-01

This work illustrates several theoretical fundamentals for the application of THz vibrational spectroscopy to molecular characterization in the solid state using two different types of saccharide systems as examples. Four subjects have been specifically addressed: (1) the qualitative differences in the molecular vibrational signatures monitored by THz and mid-IR vibrational spectroscopy; (2) the selection rules for THz vibrational spectroscopy as applied to crystalline and amorphous systems; (3) a normal mode simulation, using α-l-xylose as an example; and (4) a rigorous mode analysis to quantify the percentage contributions of the intermolecular and intramolecular vibrations to the normal mode of interest. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The effect of track load correlation on ground-borne vibration from railways

NASA Astrophysics Data System (ADS)

Ntotsios, Evangelos; Thompson, David; Hussein, Mohammed

2017-08-01

In predictions of ground-borne vibration from railways, it is generally assumed that the unevenness profile of the wheel and rail is fully correlated between the two rails and the two wheels of an axle. This leads to identical contact forces at the two rails and can allow further simplifications of the vehicle model, the track model and the track/ground interface conditions. In the present paper, the level of correlation of the track loading at the wheel/rail interface due to rail unevenness and its influence on predictions of ground vibration is investigated. The extent to which the unevenness of the two rails is correlated has been estimated from measurements of track geometry obtained with track recording vehicles for four different tracks. It was found that for wavelengths longer than about 3 m the unevenness of the two rails can be considered to be strongly correlated and in phase. To investigate the effect of this on ground vibration, an existing model expressed in the wavenumber-frequency domain is extended to include separate inputs on the two rails. The track is modelled as an infinite invariant linear structure resting on an elastic stratified half-space. This is excited by the gravitational loading of a passing train and the irregularity of the contact surfaces between the wheels and the rails. The railway model is developed in this work to be versatile so that it can account or discard the effect of load correlations on the two rails beside the effects of variation of the tractions across the width of the track-ground interface and the vehicle sprung mass, as well as the roll motion of the sleepers and the axle. A comparative analysis is carried out on the influence of these factors on the response predictions using numerical simulations. It is shown that, when determining the vibration in the free field, it is important to include in the model the traction variation across the track-ground interface and the non-symmetrical loading at the two rails that occurs for unevenness wavelengths shorter than about 3 m.

Engineering the Membrane/Electrode Interface To Improve the Performance of Solid-State Supercapacitors.

PubMed

Huang, Chun; Zhang, Jin; Snaith, Henry J; Grant, Patrick S

2016-08-17

This paper investigates the effect of adding a 450 nm layer based on porous TiO2 at the interface between a 4.5 μm carbon/TiO2 nanoparticle-based electrode and a polymer electrolyte membrane as a route to improve energy storage performance in solid-state supercapacitors. Electrochemical characterization showed that adding the interface layer reduced charge transfer resistance, promoted more efficient ion transfer across the interface, and significantly improved charge/discharge dynamics in a solid-state supercapacitor, resulting in an increased areal capacitance from 45.3 to 111.1 mF cm(-2) per electrode at 0.4 mA cm(-2).

Colossal super saturation of oxygen at the iron-aluminum interfaces fabricated using solid state welding

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

Sridharan, Niyanth; Isheim, D.; Seidman, David N.

Solid state joining is achieved in three steps, (i) interface asperity deformation, (ii) oxide dispersion, followed by (iii) atomic contact and bonding. Atomically clean metallic surfaces without an oxide layer bond spontaneously. Despite its importance the oxide dispersion mechanism is not well studied. In this work the first ever atom probe study of iron-aluminum solid state welds show that the oxygen concentration at the interface is 20 at.%. This is significantly lower than any equilibrium oxide concentration. Here, we therefore propose that the high-strain rate deformation at the interfaces renders the oxide unstable resulting in the observed concentration of oxygen.

Colossal super saturation of oxygen at the iron-aluminum interfaces fabricated using solid state welding

DOE PAGES

Sridharan, Niyanth; Isheim, D.; Seidman, David N.; ...

2016-12-14

Solid state joining is achieved in three steps, (i) interface asperity deformation, (ii) oxide dispersion, followed by (iii) atomic contact and bonding. Atomically clean metallic surfaces without an oxide layer bond spontaneously. Despite its importance the oxide dispersion mechanism is not well studied. In this work the first ever atom probe study of iron-aluminum solid state welds show that the oxygen concentration at the interface is 20 at.%. This is significantly lower than any equilibrium oxide concentration. Here, we therefore propose that the high-strain rate deformation at the interfaces renders the oxide unstable resulting in the observed concentration of oxygen.

Terahertz vibrational modes of the rigid crystal phase of succinonitrile.

PubMed

Nickel, Daniel V; Delaney, Sean P; Bian, Hongtao; Zheng, Junrong; Korter, Timothy M; Mittleman, Daniel M

2014-04-03

Succinonitrile (N ≡ C-CH2-CH2-C ≡ N), an orientationally disordered molecular plastic crystal at room temperature, exhibits rich phase behavior including a solid-solid phase transition at 238 K. In cooling through this phase transition, the high-temperature rotational disorder of the plastic crystal phase is frozen out, forming a rigid crystal that is both spatially and orientationally ordered. Using temperature-dependent terahertz time-domain spectroscopy, we characterize the vibrational modes of this low-temperature crystalline phase for frequencies from 0.3 to 2.7 THz and temperatures ranging from 20 to 220 K. Vibrational modes are observed at 1.122 and 2.33 THz at 90 K. These modes are assigned by solid-state density functional theory simulations, corresponding respectively to the translation and rotation of the molecules along and about their crystallographic c-axis. In addition, we observe a suppression of the phonon modes as the concentration of dopants, in this case a lithium salt (LiTFSI), increases, indicating the importance of doping-induced disorder in these ionic conductors.

Interface-Driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry

DOE PAGES

Abdeljawad, Fadi; Foiles, Stephen M.

2016-05-04

The study of materials interfaces dates back over a century. In solid systems and from an engineering perspective, free surfaces and internal (grain and/or phase) boundaries influence a wide range of properties, such as thermal, electrical and optical transport, and mechanical ones. The properties and the role of interfaces has been discussed extensively in various reviews such as by Sutton and Balluffi. As the characteristic feature size of a materials system (i.e., grain size) is decreased to the nanometer scale, interface-driven physics is expected to dominate due to the increased density of such planar defects. Moreover, interfacial attributes, thermodynamics, andmore » mobility play a key role in phase transformations, such as solidification dynamics and structural transitions in solids, and in homogenization and microstructural evolution processes, such as grain growth, coarsening, and recrystallization. In summary, the set of articles published in this special topic titled: “Interface-Driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry” covers topics related to microstructure evolution, segregation/adsorption phenomena and interface interactions with other materials defects.« less

Interface-Driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry

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

Abdeljawad, Fadi; Foiles, Stephen M.

The study of materials interfaces dates back over a century. In solid systems and from an engineering perspective, free surfaces and internal (grain and/or phase) boundaries influence a wide range of properties, such as thermal, electrical and optical transport, and mechanical ones. The properties and the role of interfaces has been discussed extensively in various reviews such as by Sutton and Balluffi. As the characteristic feature size of a materials system (i.e., grain size) is decreased to the nanometer scale, interface-driven physics is expected to dominate due to the increased density of such planar defects. Moreover, interfacial attributes, thermodynamics, andmore » mobility play a key role in phase transformations, such as solidification dynamics and structural transitions in solids, and in homogenization and microstructural evolution processes, such as grain growth, coarsening, and recrystallization. In summary, the set of articles published in this special topic titled: “Interface-Driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry” covers topics related to microstructure evolution, segregation/adsorption phenomena and interface interactions with other materials defects.« less

The Importance of Phonons with Negative Phase Quotient in Disordered Solids.

PubMed

Seyf, Hamid Reza; Lv, Wei; Rohskopf, Andrew; Henry, Asegun

2018-02-08

Current understanding of phonons is based on the phonon gas model (PGM), which is best rationalized for crystalline materials. However, most of the phonons/modes in disordered materials have a different character and thus may contribute to heat conduction in a fundamentally different way than is described by PGM. For the modes in crystals, which have sinusoidal character, one can separate the modes into two primary categories, namely acoustic and optical modes. However, for the modes in disordered materials, such designations may no longer rigorously apply. Nonetheless, the phase quotient (PQ) is a quantity that can be used to evaluate whether a mode more so shares a distinguishing property of acoustic vibrations manifested as a positive PQ, or a distinguishing property of an optical vibrations manifested as negative PQ. In thinking about this characteristic, there is essentially no intuition regarding the role of positive vs. negative PQ vibrational modes in disordered solids. Given this gap in understanding, herein we studied the respective contributions to thermal conductivity for several disordered solids as a function of PQ. The analysis sheds light on the importance of optical like/negative PQ modes in structurally/compositionally disordered solids, whereas in crystalline materials, the contributions of optical modes are usually small.

Synthesis, characterization, and DFT studies of a new chiral ionic liquid from (S)-1-phenylethylamine

NASA Astrophysics Data System (ADS)

Cui, Shuya; Wang, Tao; Hu, Xiaoli

2014-12-01

A new chiral ionic liquid was synthesized from (S)-1-phenylethylamine and it was studied by IR, Raman, polarimetry, NMR and X-ray crystal diffraction. Its vibrational spectral bands are precisely ascribed to the studied structure with the aid of DFT theoretical calculations. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from IR and Raman spectra are assigned based on the results of the theoretical calculations by the DFT-B3LYP method at 6-311G(d,p) level. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The vibrational modes assignments were performed by using the animation option of GaussView5.0 graphical interface for Gaussian program.

Application of interface waves for near surface damage detection in hybrid structures

NASA Astrophysics Data System (ADS)

Jahanbin, M.; Santhanam, S.; Ihn, J.-B.; Cox, A.

2017-04-01

Guided waves are acoustic waves that are guided by boundaries. Depending on the structural geometry, guided waves can either propagate between boundaries, known as plate waves, or propagate on the surface of the objects. Many different types of surface waves exist based on the material property of the boundary. For example Rayleigh wave in solid - air, Scholte wave in solid - liquid, Stoneley in solid - solid interface and many other different forms like Love wave on inhomogeneous surfaces, creeping waves, etc. This research work is demonstrating the application of surface and interface waves for detection of interfacial damages in hybrid bonded structures.

A three-dimensional phase field model for nanowire growth by the vapor-liquid-solid mechanism

NASA Astrophysics Data System (ADS)

Wang, Yanming; Ryu, Seunghwa; McIntyre, Paul C.; Cai, Wei

2014-07-01

We present a three-dimensional multi-phase field model for catalyzed nanowire (NW) growth by the vapor-liquid-solid (VLS) mechanism. The equation of motion contains both a Ginzburg-Landau term for deposition and a diffusion (Cahn-Hilliard) term for interface relaxation without deposition. Direct deposition from vapor to solid, which competes with NW crystal growth through the molten catalyst droplet, is suppressed by assigning a very small kinetic coefficient at the solid-vapor interface. The thermodynamic self-consistency of the model is demonstrated by its ability to reproduce the equilibrium contact angles at the VLS junction. The incorporation of orientation dependent gradient energy leads to faceting of the solid-liquid and solid-vapor interfaces. The model successfully captures the curved shape of the NW base and the Gibbs-Thomson effect on growth velocity.

Sound power and vibration levels for two different piano soundboards

NASA Astrophysics Data System (ADS)

Squicciarini, Giacomo; Valiente, Pablo Miranda; Thompson, David J.

2016-09-01

This paper compares the sound power and vibration levels for two different soundboards for upright pianos. One of them is made of laminated spruce and the other of solid spruce (tone-wood). These differ also in the number of ribs and manufacturing procedure. The methodology used is defined in two major steps: (i) acoustic power due to a unit force is obtained reciprocally by measuring the acceleration response of the piano soundboards when excited by acoustic waves in reverberant field; (ii) impact tests are adopted to measure driving point and spatially-averaged mean-square transfer mobility. The results show that, in the midhigh frequency range, the soundboard made of solid spruce has a greater vibrational and acoustic response than the laminated soundboard. The effect of string tension is also addressed, showing that is only relevant at low frequencies.

Acoustic Levitation Transportation of Small Objects Using a Ring-type Vibrator

NASA Astrophysics Data System (ADS)

Thomas, Gilles P. L.; Andrade, Marco A. B.; Adamowski, Julio C.; Silva, Eḿílio C. N.

A new device for noncontact transportation of small solid objects is presented here. Ultrasonic flexural vibrations are generated along the ring shaped vibrator using two Langevin transducers and by using a reflector parallel to the vibrator, small particles are trapped at the nodal points of the resulting acoustic standing wave. The particles are then moved by generating a traveling wave along the vibrator, which can be done by modulating the vibration amplitude of the transducers. The working principle of the traveling wave along the vibrator has been modeled by the superposition of two orthogonal standing waves, and the position of the particles can be predicted by using finite element analysis of the vibrator and the resulting acoustic field. A prototype consisting of a 3 mm thick, 220 mm long, 50 mm wide and 52 mm radius aluminum ring-type vibrator and a reflector of the same length and width was built and small polystyrene spheres have been successfully transported along the straight parts of the vibrator.

Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces. II. Two-dimensional spectra.

PubMed

Roy, S; Gruenbaum, S M; Skinner, J L

2014-12-14

The structural stability and function of biomolecules is strongly influenced by the dynamics and hydrogen bonding of interfacial water. Understanding and characterizing the dynamics of these water molecules require a surface-sensitive technique such as two-dimensional vibrational sum-frequency generation (2DSFG) spectroscopy. We have combined theoretical 2DSFG calculations with molecular dynamics simulations in order to investigate the dynamics of water near different lipid and surfactant monolayer surfaces. We show that 2DSFG can distinguish the dynamics of interfacial water as a function of the lipid charge and headgroup chemistry. The dynamics of water is slow compared to the bulk near water-zwitterionic and water-anionic interfaces due to conformational constraints on interfacial water imposed by strong phosphate-water hydrogen bonding. The dynamics of water is somewhat faster near water-cationic lipid interfaces as no such constraint is present. Using hydrogen bonding and rotational correlation functions, we characterize the dynamics of water as a function of the distance from the interface between water and zwitterionic lipids. We find that there is a transition from bulk-like to interface-like dynamics approximately 7 Å away from a zwitterionic phosphatidylcholine monolayer surface.

The Shock and Vibration Bulletin: Proceedings on the Symposium on ShocK and Vibration (52nd) Held in New Orleans, Louisiana on 26-28 October 1981. Part 4. Fatigue and Random Loading Control, Isolation and Damping

DTIC Science & Technology

1982-05-01

functions for every ergodic ensemble or process, but this frequency for each time-acceleration involves in principle a different kind data input, but...geometries Journal Phys. E: Sci. Instrum. 14, (solid and hollow) are different . 202-207. 5. CONCLUSION It has been shown in principle that tests with a...Center, Huntsville, AL SPACE SIIUI’LE SOLID ROCKE FIOOSTEIt WATER ENTRY CAVITY COLLAPSE LOADS I. T. Keefe and E. A. Rawls , Chrysler Corporation, Slidell

Vibrational Studies of Saccharide-Induced Lipid Film Reorganization at Aqueous/Air Interfaces

DOE PAGES

Link, Katie A.; Hsieh, Chia -Yun; Tuladhar, Aashish; ...

2018-02-09

Vibrational sum frequency generation (VSFG) and surface tension experiments were used to examine the effects of aqueous phase soluble saccharides on the structure and organization of insoluble lipid monolayers adsorbed to aqueous-air interfaces. Changes in dipalmitoylphosphocholine (DPPC) chain structure as a function of aqueous phase saccharide concentration and pH are reported. Complementary differential scanning calorimetry (DSC) measurements performed on solutions containing soluble saccharides and DPPC vesicles measured the effects of the saccharides on the lipid membrane phase behavior. Here, data show that the saccharides glucosamine and glucuronic acid induce a higher degree of organization in compressed DPPC monolayers regardless ofmore » the saccharide’s charge.« less

Vibrational Studies of Saccharide-Induced Lipid Film Reorganization at Aqueous/Air Interfaces

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

Link, Katie A.; Hsieh, Chia -Yun; Tuladhar, Aashish

Vibrational sum frequency generation (VSFG) and surface tension experiments were used to examine the effects of aqueous phase soluble saccharides on the structure and organization of insoluble lipid monolayers adsorbed to aqueous-air interfaces. Changes in dipalmitoylphosphocholine (DPPC) chain structure as a function of aqueous phase saccharide concentration and pH are reported. Complementary differential scanning calorimetry (DSC) measurements performed on solutions containing soluble saccharides and DPPC vesicles measured the effects of the saccharides on the lipid membrane phase behavior. Here, data show that the saccharides glucosamine and glucuronic acid induce a higher degree of organization in compressed DPPC monolayers regardless ofmore » the saccharide’s charge.« less

Perceptual Space of Superimposed Dual-Frequency Vibrations in the Hands.

PubMed

Hwang, Inwook; Seo, Jeongil; Choi, Seungmoon

2017-01-01

The use of distinguishable complex vibrations that have multiple spectral components can improve the transfer of information by vibrotactile interfaces. We investigated the qualitative characteristics of dual-frequency vibrations as the simplest complex vibrations compared to single-frequency vibrations. Two psychophysical experiments were conducted to elucidate the perceptual characteristics of these vibrations by measuring the perceptual distances among single-frequency and dual-frequency vibrations. The perceptual distances of dual-frequency vibrations between their two frequency components along their relative intensity ratio were measured in Experiment I. The estimated perceptual spaces for three frequency conditions showed non-linear perceptual differences between the dual-frequency and single-frequency vibrations. A perceptual space was estimated from the measured perceptual distances among ten dual-frequency compositions and five single-frequency vibrations in Experiment II. The effect of the component frequency and the frequency ratio was revealed in the perceptual space. In a percept of dual-frequency vibration, the lower frequency component showed a dominant effect. Additionally, the perceptual difference among single-frequency and dual-frequency vibrations were increased with a low relative difference between two frequencies of a dual-frequency vibration. These results are expected to provide a fundamental understanding about the perception of complex vibrations to enrich the transfer of information using vibrotactile stimuli.

A complete assignment of the vibrational spectra of 2-furoic acid based on the structures of the more stable monomer and dimer

NASA Astrophysics Data System (ADS)

Ghalla, Houcine; Issaoui, Noureddine; Castillo, María Victoria; Brandán, Silvia Antonia; Flakus, Henryk T.

2014-03-01

The structural and vibrational properties of cyclic dimer of 2-furoic acid (2FA) were predicted by combining the available experimental infrared and Raman spectra in the solid phase and ab initio calculations based on density functional theory (DFT) with Pople's basis sets. The calculations show that there are two cyclic dimers for the title molecule that have been theoretically determined in the gas phase, and that only one of them, cis conformer, is present in the solid phase. The complete assignment of the 66 normal vibrational modes for the cis cyclic dimer was performed using the Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology. Four strong bands in the infrared spectrum at 1583, 1427, 1126 and 887 cm-1 and the group of bands in the Raman spectrum at 1464, 1452, 1147, 1030, 885, 873, 848, 715 and 590 cm-1 are characteristic of the dimeric form of 2FA in the solid phase. In this work, the calculated structural and vibrational properties of both dimeric species were analyzed and compared between them. In addition, three types of atomic charges, bond orders, possible charge transfer, topological properties of the furan rings, Natural Bond Orbital (NBO) and Atoms in Molecules (AIM) theory calculations were employed to study the stabilities and intermolecular interactions of the both dimers of 2FA.

Fluid-Structure Interactions with Flexible and Rigid Bodies

NASA Astrophysics Data System (ADS)

Daily, David Jesse

Fluid structure interactions occur to some extent in nearly every type of fluid flow. Understanding how structures interact with fluids and visa-versa is of vital importance in many engineering applications. The purpose of this research is to explore how fluids interact with flexible and rigid structures. A computational model was used to model the fluid structure interactions of vibrating synthetic vocal folds. The model simulated the coupling of the fluid and solid domains using a fluid-structure interface boundary condition. The fluid domain used a slightly compressible flow solver to allow for the possibility of acoustic coupling with the subglottal geometry and vibration of the vocal fold model. As the subglottis lengthened, the frequency of vibration decreased until a new acoustic mode could form in the subglottis. Synthetic aperture particle image velocimetry (SAPIV) is a three-dimensional particle tracking technique. SAPIV was used to image the jet of air that emerges from vibrating human vocal folds (glottal jet) during phonation. The three-dimensional reconstruction of the glottal jet found faint evidence of flow characteristics seen in previous research, such as axis-switching, but did not have sufficient resolution to detect small features. SAPIV was further applied to reconstruct the smaller flow characteristics of the glottal jet of vibrating synthetic vocal folds. Two- and four-layer synthetic vocal fold models were used to determine how the glottal jet from the synthetic models compared to the glottal jet from excised human vocal folds. The two- and four-layer models clearly exhibited axis-switching which has been seen in other 3D analyses of the glottal jet. Cavitation in a quiescent fluid can break a rigid structure such as a glass bottle. A new cavitation number was derived to include acceleration and pressure head at cavitation onset. A cavitation stick was used to validate the cavitation number by filling it with different depths and hitting the stick to cause fluid cavitation. Acceleration was measured using an accelerometer and cavitation bubbles were detected using a high-speed camera. Cavitation in an accelerating fluid occurred at a cavitation number of 1. Keywords: Fluid structure interaction, vocal folds, acoustics, SAPIV, cavitation, slightly compressible

Experiments on reduction of propeller induced interior noise by active control of cylinder vibration

NASA Technical Reports Server (NTRS)

Fuller, C. R.; Jones, J. D.

1987-01-01

The feasibility of reducing interior noise caused by advanced turbo propellers by controlling the vibration of aircraft fuselages was investigated by performing experiments in an anechoic chamber with an aircraft model test rig and apparatus. It was found that active vibration control provides reasonable global attenuation of interior noise levels for the cases of resonant (at 576 Hz) and forced (at 708 Hz) system response. The controlling mechanism behind the effect is structural-acoustic coupling between the shell and the contained field, termed interface modal filtering.

KENNEDY SPACE CENTER, FLA. - Framed between palm trees, solid rocket boosters loom above the Mobile Launcher Platform (MLP) as the crawler transporter slowly moves it along the crawlerway. The journey is in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - Framed between palm trees, solid rocket boosters loom above the Mobile Launcher Platform (MLP) as the crawler transporter slowly moves it along the crawlerway. The journey is in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - The crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, away from the Vehicle Assembly Building (VAB) in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - The crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, away from the Vehicle Assembly Building (VAB) in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - The crawler transporter has slowly moved the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, out of the Vehicle Assembly Building (VAB) in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - The crawler transporter has slowly moved the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, out of the Vehicle Assembly Building (VAB) in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - The crawler transporter is slowly moving the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, out of the Vehicle Assembly Building (VAB) in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - The crawler transporter is slowly moving the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, out of the Vehicle Assembly Building (VAB) in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - The crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, out of the Vehicle Assembly Building (VAB) in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - The crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, out of the Vehicle Assembly Building (VAB) in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

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

NASA Astrophysics Data System (ADS)

Zhu, Hongzheng; Liu, Jian

2018-07-01

Solid-state batteries have received increasing attention due to their high safety aspect and high energy and power densities. However, the development of solid-state batteries is hindered by inferior solid-solid interfaces between the solid-state electrolyte and electrode, which cause high interfacial resistance, reduced Li-ion and electron transfer rate, and limited battery performance. Recently, spark plasma sintering (SPS) is emerging as a promising technique for fabricating solid-state electrolyte and electrode pellets with clean and intimate solid-solid interfaces. During the SPS process, the unique reaction mechanism through the combination of current, pressure and high heating rate allow the formation of desirable solid-solid interfaces between active material particles. Herein, this work focuses on the overview of the application of SPS for fabricating solid-state electrolyte and electrode in all solid-state Li-ion batteries, and beyond, such as solid-state Li-S and Na-ion batteries. The correlations among SPS parameters, interfacial resistance, and electrochemical properties of solid-state electrolytes and electrodes are discussed for different material systems. In the end, we point out future opportunities and challenges associated with SPS application in the hot area of solid-state batteries. It is expected that this timely review will stimulate more fundamental and applied research in the development of solid-state batteries by SPS.

CM-2 Environmental / Modal Testing of Spacehab Racks

NASA Technical Reports Server (NTRS)

McNelis, Mark E.; Goodnight, Thomas W.; Farkas, Michael A.

2001-01-01

Combined environmental/modal vibration testing has been implemented at the NASA Glenn Research Center's Structural Dynamics Laboratory. The benefits of combined vibration testing are that it facilitates test article modal characterization and vibration qualification testing. The Combustion Module-2 (CM-2) is a space experiment that launches on Shuttle mission STS 107 in the SPACEHAB Research Double Module. The CM-2 flight hardware is integrated into a SPACEHAB single and double rack. CM-2 rack level combined vibration testing was recently completed on a shaker table to characterize the structure's modal response and verify the random vibration response. Control accelerometers and limit force gauges, located between the fixture and rack interface, were used to verify the input excitation. Results of the testing were used to verify the loads and environments for flight on the Shuttle.

Experiment on interface separation detection of concrete-filled steel tubular arch bridge using accelerometer array

NASA Astrophysics Data System (ADS)

Pan, Shengshan; Zhao, Xuefeng; Zhao, Hailiang; Mao, Jian

2015-04-01

Based on the vibration testing principle, and taking the local vibration of steel tube at the interface separation area as the study object, a real-time monitoring and the damage detection method of the interface separation of concrete-filled steel tube by accelerometer array through quantitative transient self-excitation is proposed. The accelerometers are arranged on the steel tube area with or without void respectively, and the signals of accelerometers are collected at the same time and compared under different transient excitation points. The results show that compared with the signal of compact area, the peak value of accelerometer signal at void area increases and attenuation speed slows down obviously, and the spectrum peaks of the void area are much more and disordered and the amplitude increases obviously. whether the input point of transient excitation is on void area or not is irrelevant with qualitative identification results. So the qualitative identification of the interface separation of concrete-filled steel tube based on the signal of acceleration transducer is feasible and valid.

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

Fujiwara, K., E-mail: ku.fujiwara@screen.co.jp; Department of Mechanical Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871; Shibahara, M., E-mail: siba@mech.eng.osaka-u.ac.jp

A classical molecular dynamics simulation was conducted for a system composed of fluid molecules between two planar solid surfaces, and whose interactions are described by the 12-6 Lennard-Jones form. This paper presents a general description of the pressure components and interfacial tension at a fluid-solid interface obtained by the perturbative method on the basis of statistical thermodynamics, proposes a method to consider the pressure components tangential to an interface which are affected by interactions with solid atoms, and applies this method to the calculation system. The description of the perturbative method is extended to subsystems, and the local pressure componentsmore » and interfacial tension at a liquid-solid interface are obtained and examined in one- and two-dimensions. The results are compared with those obtained by two alternative methods: (a) an evaluation of the intermolecular force acting on a plane, and (b) the conventional method based on the virial expression. The accuracy of the numerical results is examined through the comparison of the results obtained by each method. The calculated local pressure components and interfacial tension of the fluid at a liquid-solid interface agreed well with the results of the two alternative methods at each local position in one dimension. In two dimensions, the results showed a characteristic profile of the tangential pressure component which depended on the direction tangential to the liquid-solid interface, which agreed with that obtained by the evaluation of the intermolecular force acting on a plane in the present study. Such good agreement suggests that the perturbative method on the basis of statistical thermodynamics used in this study is valid to obtain the local pressure components and interfacial tension at a liquid-solid interface.« less

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

Fu, Li; Zhang, Yun; Wei, Zhehao

We report in this work detailed measurements on the chiral and achiral sum-frequency vibrational spectra in the C-H stretching vibration region (2800-3050cm-1) of the air/liquid interfaces of R-limonene and S-limonene, using the recently developed high-resolution broadband sum-frequency generation vibrational spectroscopy (HR-BB-SFG-VS). The achiral SFG spectra of R-limonene and S-limonene, as well as the equal amount (50/50) racemic mixture show that the enantiomers are with the same interfacial orientations. The interference chiral SFG spectra of the limonene enantiomers exhibit spectral signature from chiral response of the Cα-H stretching mode, and spectral signature from prochiral response of the CH2 asymmetric stretching mode,more » respectively. The chiral spectral feature of the Cα-H stretching mode changes sign from R-limonene to S-limonene, and disappears for the 50/50 racemic mixture. While the prochiral spectral feature of the CH2 asymmetric stretching mode is the same for R-limonene and S-limonene, and also surprisingly remains the same for the 50/50 racemic mixture. These results provided detail information in understanding the structure and chirality of molecular interfaces, and demonstrated the sensitivity and potential of SFG-VS as unique spectroscopic tool for chirality characterization and chiral recognition at the molecular interface.« less

Spectral assignment and orientational analysis in a vibrational sum frequency generation study of DPPC monolayers at the air/water interface

NASA Astrophysics Data System (ADS)

Feng, Rong-Juan; Li, Xia; Zhang, Zhen; Lu, Zhou; Guo, Yuan

2016-12-01

The interfacial behavior of the benchmark zwitterionic phospholipid molecule dipalmitoylphosphatidylcholine (DPPC) has been extensively investigated by surface-selective vibrational sum frequency generation spectroscopy (VSFG). However, there is still a lack of agreement between various orientational measurements of phospholipid monolayers at the air/water interface, mainly because of the difficulty in assigning congested VSFG features. In this study, polarization-dependent VSFG measurements reveal a frequency shift between the in-plane and out-of-plane antisymmetric stretching modes of the terminal methyl groups in the DPPC alkyl tails, favoring the model of Cs local symmetry rather than the previously assumed C3v symmetry. Further VSFG experiments of isotopically labeled DPPC successfully capture the vibrational signatures of the glycerol backbone. With the newly derived VSFG polarization selection rules for Cs symmetry and the refreshed spectral assignments, the average tilt angles of the alkyl tail groups, choline headgroup, and glycerol backbone of DPPC molecules can all be determined, showing the powerful capability of VSFG spectroscopy in revealing the structural details at interfaces. The VSFG polarization dependence rules and the orientational analysis procedures developed for Cs symmetry in this work are applicable to other bulky molecules in which the methyl group cannot freely rotate, and they therefore have general applications in future VSFG studies.

Measurement of Whole-Body Vibration Exposure from Garbage Trucks

NASA Astrophysics Data System (ADS)

Maeda, S.; Morioka, M.

1998-08-01

Japanese garbage truck drivers are exposed to mechanical whole-body vibration during their work. Some drivers have suffered from low back pain from this vibration. However, there is no evidence of a relationship between the whole-body vibration from the garbage trucks and low back pain or occupational disease, due to the lack of investigations. A field study was conducted in order to characterize the health risks associated with garbage truck work. Three different types of truck were tested at different loadings and on different road surfaces, with the vibrations measured at the driver/seat interface (x,y, andz-axes). The vibrations were compared with the health risk guidance according to Annex B of ISO 2631-1 [1]. The findings of this study indicated that Japanese garbage truck drivers should not operate trucks for 2.5 h in a day, under current working conditions.

Synthesis, characterization, and DFT studies of a new chiral ionic liquid from (S)-1-phenylethylamine.

PubMed

Cui, Shuya; Wang, Tao; Hu, Xiaoli

2014-12-10

A new chiral ionic liquid was synthesized from (S)-1-phenylethylamine and it was studied by IR, Raman, polarimetry, NMR and X-ray crystal diffraction. Its vibrational spectral bands are precisely ascribed to the studied structure with the aid of DFT theoretical calculations. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from IR and Raman spectra are assigned based on the results of the theoretical calculations by the DFT-B3LYP method at 6-311G(d,p) level. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies.The vibrational modes assignments were performed by using the animation option of GaussView5.0 graphical interface for Gaussian program. Copyright © 2014 Elsevier B.V. All rights reserved.

Digital synthetic impedance for application in vibration damping.

PubMed

Nečásek, J; Václavík, J; Marton, P

2016-02-01

In this work we present construction details of a precision, standalone, and compact digital synthetic impedance for application in the field of vibration damping. The presented device is based on an embedded ARM microcontroller with external AD and DA converters and a special analog front-end. The performance of the device is tested by comparing the actually synthesized impedance with several prescribed impedances and shows very good match. Fine-tuning ability of the device, which is crucial for the considered application, is also demonstrated and reaches as small step as 0.1% for the most complicated impedance structure and drops below the level of direct measurability with less complex structures. The real application in vibration damping is demonstrated on a simple and well understood case of a one-dimensional vibrating spring-mass system with piezoelectric actuator embedded as the interface between source of vibrations and vibrating mass.

Digital synthetic impedance for application in vibration damping

NASA Astrophysics Data System (ADS)

Nečásek, J.; Václavík, J.; Marton, P.

2016-02-01

In this work we present construction details of a precision, standalone, and compact digital synthetic impedance for application in the field of vibration damping. The presented device is based on an embedded ARM microcontroller with external AD and DA converters and a special analog front-end. The performance of the device is tested by comparing the actually synthesized impedance with several prescribed impedances and shows very good match. Fine-tuning ability of the device, which is crucial for the considered application, is also demonstrated and reaches as small step as 0.1% for the most complicated impedance structure and drops below the level of direct measurability with less complex structures. The real application in vibration damping is demonstrated on a simple and well understood case of a one-dimensional vibrating spring-mass system with piezoelectric actuator embedded as the interface between source of vibrations and vibrating mass.

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

Ahmad, Zeeshan; Viswanathan, Venkatasubramanian

Here, we investigate the stability of electrodeposition at solid-solid interfaces for materials exhibiting an anisotropic mechanical response. The stability of electrodeposition or resistance to the formation of dendrites is studied within a linear stability analysis. The deformation and stress equations are solved using the Stroh formalism and faithfully recover the boundary conditions at the interface. The stability parameter is used to quantify the stability of different solid-solid interfaces incorporating the full anisotropy of the elastic tensor of the two materials. Our results show a high degree of variability in the stability parameter depending on the crystallographic orientation of the solidsmore » in contact, and point to opportunities for exploiting this effect in developing Li metal anodes.« less

Liquid?solid helium interface: some conceptual questions

NASA Astrophysics Data System (ADS)

Leggett, A. J.

2003-12-01

I raise, and discuss qualitatively, some conceptual issues concerning the interface between the crystalline solid and superfluid liquid phases of 4He emphasizing, in particular, the fact that the ground-state wave functions of the two phases are prima facie qualitatively quite different, in that the superfluid liquid phase possesses off-diagonal long-range order (ODLRO), while the crystalline solid does not. The fact that the statics and dynamics of the interface do not appear to be particularly sensitive to the presence of ODLRO in the liquid is tentatively explained by the fact that because of a subtlety associated with the Bose statistics obeyed by the atoms, the solid and liquid wave functions are not locally very different.

The fictitious force method for efficient calculation of vibration from a tunnel embedded in a multi-layered half-space

NASA Astrophysics Data System (ADS)

Hussein, M. F. M.; François, S.; Schevenels, M.; Hunt, H. E. M.; Talbot, J. P.; Degrande, G.

2014-12-01

This paper presents an extension of the Pipe-in-Pipe (PiP) model for calculating vibrations from underground railways that allows for the incorporation of a multi-layered half-space geometry. The model is based on the assumption that the tunnel displacement is not influenced by the existence of a free surface or ground layers. The displacement at the tunnel-soil interface is calculated using a model of a tunnel embedded in a full space with soil properties corresponding to the soil in contact with the tunnel. Next, a full space model is used to determine the equivalent loads that produce the same displacements at the tunnel-soil interface. The soil displacements are calculated by multiplying these equivalent loads by Green's functions for a layered half-space. The results and the computation time of the proposed model are compared with those of an alternative coupled finite element-boundary element model that accounts for a tunnel embedded in a multi-layered half-space. While the overall response of the multi-layered half-space is well predicted, spatial shifts in the interference patterns are observed that result from the superposition of direct waves and waves reflected on the free surface and layer interfaces. The proposed model is much faster and can be run on a personal computer with much less use of memory. Therefore, it is a promising design tool to predict vibration from underground tunnels and to assess the performance of vibration countermeasures in an early design stage.

Interfacial phonon scattering and transmission loss in > 1 µm thick silicon-on-insulator thin films

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

Jiang, Puqing; Lindsay, Lucas R.; Huang, Xi

Scattering of phonons at boundaries of a crystal (grains, surfaces, or solid/solid interfaces) is characterized by the phonon wavelength, the angle of incidence, and the interface roughness, as historically evaluated using a specularity parameter p formulated by Ziman [Electrons and Phonons (Clarendon Press, Oxford, 1960)]. This parameter was initially defined to determine the probability of a phonon specularly reflecting or diffusely scattering from the rough surface of a material. The validity of Ziman's theory as extended to solid/solid interfaces has not been previously validated. Here, to better understand the interfacial scattering of phonons and to test the validity of Ziman'smore » theory, we precisely measured the in-plane thermal conductivity of a series of Si films in silicon-on-insulator (SOI) wafers by time-domain thermoreflectance (TDTR) for a Si film thickness range of 1–10 μm and a temperature range of 100–300 K. The Si/SiO 2 interface roughness was determined to be 0.11±0.04nm using transmission electron microscopy (TEM). Furthermore, we compared our in-plane thermal conductivity measurements to theoretical calculations that combine first-principles phonon transport with Ziman's theory. Calculations using Ziman's specularity parameter significantly overestimate values from the TDTR measurements. We attribute this discrepancy to phonon transmission through the solid/solid interface into the substrate, which is not accounted for by Ziman's theory for surfaces. The phonons that are specularly transmitted into an amorphous layer will be sufficiently randomized by the time they come back to the crystalline Si layer, the effect of which is practically equivalent to a diffuse reflection at the interface. Finally, we derive a simple expression for the specularity parameter at solid/amorphous interfaces and achieve good agreement between calculations and measurement values.« less

Interfacial phonon scattering and transmission loss in > 1 µm thick silicon-on-insulator thin films

DOE PAGES

Jiang, Puqing; Lindsay, Lucas R.; Huang, Xi; ...

2018-05-17

Scattering of phonons at boundaries of a crystal (grains, surfaces, or solid/solid interfaces) is characterized by the phonon wavelength, the angle of incidence, and the interface roughness, as historically evaluated using a specularity parameter p formulated by Ziman [Electrons and Phonons (Clarendon Press, Oxford, 1960)]. This parameter was initially defined to determine the probability of a phonon specularly reflecting or diffusely scattering from the rough surface of a material. The validity of Ziman's theory as extended to solid/solid interfaces has not been previously validated. Here, to better understand the interfacial scattering of phonons and to test the validity of Ziman'smore » theory, we precisely measured the in-plane thermal conductivity of a series of Si films in silicon-on-insulator (SOI) wafers by time-domain thermoreflectance (TDTR) for a Si film thickness range of 1–10 μm and a temperature range of 100–300 K. The Si/SiO 2 interface roughness was determined to be 0.11±0.04nm using transmission electron microscopy (TEM). Furthermore, we compared our in-plane thermal conductivity measurements to theoretical calculations that combine first-principles phonon transport with Ziman's theory. Calculations using Ziman's specularity parameter significantly overestimate values from the TDTR measurements. We attribute this discrepancy to phonon transmission through the solid/solid interface into the substrate, which is not accounted for by Ziman's theory for surfaces. The phonons that are specularly transmitted into an amorphous layer will be sufficiently randomized by the time they come back to the crystalline Si layer, the effect of which is practically equivalent to a diffuse reflection at the interface. Finally, we derive a simple expression for the specularity parameter at solid/amorphous interfaces and achieve good agreement between calculations and measurement values.« less

Origin of the OH vibrational blue shift in the LiOH crystal.

PubMed

Hermansson, Kersti; Gajewski, Grzegorz; Mitev, Pavlin D

2008-12-25

The O-H vibrational frequency in crystalline hydroxides is either upshifted or downshifted by its crystalline surroundings. In the LiOH crystal, the experimental gas-to-solid O-H frequency upshift ("blue shift") is approximately +115 cm(-1). Here plane-wave DFT calculations for the isotope-isolated LiOH crystal have been performed and we discuss the origin of the OH frequency upshift, and the nature of the OH group and the interlayer interactions. We find that (1) the vibrational frequency upshift originates from interactions within the LiOH layer; this OH upshift is slightly lessened by the interlayer interactions; (2) the interlayer O-H - - - H-O interaction is largely electrostatic in character (but there is no hydrogen bonding); (3) the gas-to-solid vibrational shift for OH in LiOH(s) and its subsystems qualitatively adheres to a parabola-like "frequency vs electric field strength" correlation curve, which has a maximum for a positive electric field, akin to the correlation curve earlier found in the literature for an isolated OH(-) ion in an electric field.

Design and analysis on thermal adaptive clamping device for PPMgLN crystal used in solid state laser

NASA Astrophysics Data System (ADS)

Yan, Conglin; Chen, Yongliang; Zhang, Wei

2015-02-01

The quality of clamping device for PPMgLN crystal has a vital influence on the optical property of solid-state laser. It has highly requirements of work stability and environmental adaptation ability, especially the thermal adaptation under high temperature differences. To achieve thermal adaptation, structural stiffness will be unavoidably weakened. How to keep both enough stiffness and thermal adaptation as far as possible is the key design point and also difficult point. In this paper, a kind of flexible thermal release unit which can work permanent under 130+/-10°C is studied. Thermal compensation principle and flexible thermal release theory are applied. Analysis results indicate that this device can effectively decreased the thermal stress of the crystal from 85MPa to 0.66MPa. The results of the vibration resistance test on the optical axis direction of the crystal indicate that the device can provide at least 5.62N to resistant 57.2g impact vibration and 18.5g impact vibration in the side direction, well satisfied the requirements of ability to resistant 6g impact vibration.

KENNEDY SPACE CENTER, FLA. - Like candles embedded in a sculptured “cake,” the Mobile Launcher Platform (MLP) number 3 with twin solid rocket boosters bolted to it inches along the crawlerway at various speeds up to 1 mph in an effort to achieve vibration data gathering goals. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - Like candles embedded in a sculptured “cake,” the Mobile Launcher Platform (MLP) number 3 with twin solid rocket boosters bolted to it inches along the crawlerway at various speeds up to 1 mph in an effort to achieve vibration data gathering goals. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

Solid/liquid interfacial free energies in binary systems

NASA Technical Reports Server (NTRS)

Nason, D.; Tiller, W. A.

1973-01-01

Description of a semiquantitative technique for predicting the segregation characteristics of smooth interfaces between binary solid and liquid solutions in terms of readily available thermodynamic parameters of the bulk solutions. A lattice-liquid interfacial model and a pair-bonded regular solution model are employed in the treatment with an accommodation for liquid interfacial entropy. The method is used to calculate the interfacial segregation and the free energy of segregation for solid-liquid interfaces between binary solutions for the (111) boundary of fcc crystals. The zone of compositional transition across the interface is shown to be on the order of a few atomic layers in width, being moderately narrower for ideal solutions. The free energy of the segregated interface depends primarily upon the solid composition and the heats of fusion of the component atoms, the composition difference of the solutions, and the difference of the heats of mixing of the solutions.

Phase transition detection by surface photo charge effect in liquid crystals

NASA Astrophysics Data System (ADS)

Ivanov, O.; Petrov, M.; Naradikian, H.; Perez-Diaz, J. L.

2018-05-01

The surface photo charge effect (SPCE) was applied for the first time at structure and phase transitions study of hydrogen bonded in dimer liquid crystals (HBDLCs). Due to the high sensitivity of this method, besides first-order phase transitions, characteristic for the p,n-octyloxibenzoic acids (8OBA), an order transition was definitely detected within the nematic range. We state that the SPCE, arising at the solid-HBDLCs interface due to the double electrical layer, is invariably concomitant with solid surface-liquid interfaces, and indicates that the changes of the characteristics of this layer, under incident optical irradiation, induce surface charge rearrangement and alternating potential difference. A mechanism of induction of the SPCE at the interface of solid surface-anisotropic liquids is proposed. We also indicate that this mechanism can be adapted for solid surface-isotropic liquid interface, including colloids (milk) and fog (aerosols)-condensed medium.

Nanoionic devices: Interface nanoarchitechtonics for physical property tuning and enhancement

NASA Astrophysics Data System (ADS)

Tsuchiya, Takashi; Terabe, Kazuya; Yang, Rui; Aono, Masakazu

2016-11-01

Nanoionic devices have been developed to generate novel functions overcoming limitations of conventional materials synthesis and semiconductor technology. Various physical properties can be tuned and enhanced by local ion transport near the solid/solid interface. Two electronic carrier doping methods can be used to achieve extremely high-density electronic carriers: one is electrostatic carrier doping using an electric double layer (EDL); the other is electrochemical carrier doping using a redox reaction. Atomistic restructuring near the solid/solid interface driven by a DC voltage, namely, interface nanoarchitechtonics, has huge potential. For instance, the use of EDL enables high-density carrier doping in potential superconductors, which can hardly accept chemical doping, in order to achieve room-temperature superconductivity. Optical bandgap and photoluminescence can be controlled for various applications including smart windows and biosensors. In situ tuning of magnetic properties is promising for low-power-consumption spintronics. Synaptic plasticity in the human brain is achieved in neuromorphic devices.

The isoelectric point/point-of zero-charge of interfaces formed by aqueous solutions and nonpolar solids, liquids, and gases.

PubMed

Healy, Thomas W; Fuerstenau, Douglas W

2007-05-01

From our previous work on the role of the electrostatic field strength in controlling the pH of the iso-electric point (iep)/point-of-zero-charge (pzc) of polar solids we have extended the analysis to predict that the pH of the iep/pzc of a nonpolar solid, liquid or gas-aqueous interface should occur at pH 1.0-3.0, dependent on the value assigned to water molecules or clusters at the interface. Consideration of a wide range of experimental results covering nonpolar solids such as molybdenite, stibnite, paraffin, etc. as well as hydrocarbon liquids such as xylene, decalin, and long chain (>C8) alkane oils, as well as nitrogen and hydrogen gases, all in various simple 1:1 electrolyte solutions confirm the general validity of the result. We further consider various models of the origin of the charge on nonpolar material-water interfaces.

Numerical Simulation of Polysilicon Solid-liquid Interface Transmogrification in Heat Transfer Process

NASA Astrophysics Data System (ADS)

Yang, Xi; Ma, Wenhui; Lv, Guoqiang; Zhang, Mingyu

2018-01-01

The shape of solid-liquid interface during the directional solidification process, which is difficult to be observed and measured in actual processes, controls the grain orientation and grain size of polysilicon ingot. We carried out numerical calculations of the directional solidification progress of polycrystalline silicon and invested the means to deal with the latent heat of solidification in numerical simulation. The distributions of the temperature field of the melt for the crystallization progress as well as the transformation of the solid-liquid interface were obtained. The simulation results are consistent with the experimental outcomes. The results show that the curvature of solid-liquid interface is small and stability, larger grain sized columnar crystal can be grown in the laboratory-scale furnace at a solidification rate of 10 μm•s-1. It shall provide important theoretical basis for metallurgical process and polysilicon production technology.

Influence of volume ratio of liquid to solid and low pouring temperature on interface structure of cast Babbitt-steel bimetal composite

NASA Astrophysics Data System (ADS)

Fathy, Naglaa; Ramadan, Mohamed

2018-05-01

The influence of volume ratio of liquid to Solid and low pouring temperature on interface structure of cast Babbitt-steel bimetal composite was evaluated for static casting technique. At low pouring temperature of 380 °C, Babbitt microstructures are improved to be finer and more globular. On the other side pouring the Babbitt at low pouring temperature of 380 °C increases the chance of present higher unbonded area percent. Increasing the volume ratio of liquid to solid decreases the Sn-Pb interface thicknesses and increases the bonded interface area. In order to optimize the production of Babbitt-steel bimetal composite at low pouring temperature, the volume ratio of liquid Babbitt to solid steel shell should be higher value that could be more than 5 depending on the extrapolation of current data presented.

Understanding of the Dynamics of the Stirling Convertor Advanced by Structural Testing

NASA Technical Reports Server (NTRS)

Hughes, William O.

2003-01-01

The NASA Glenn Research Center, the U.S. Department of Energy, and the Stirling Technology Company (STC) are developing a highly efficient, long-life, free-piston Stirling convertor for use as an advanced spacecraft power system for future NASA missions, including deep-space and Mars surface applications. As part of this development, four structural dynamic test programs were recently performed on Stirling Technology Demonstration Convertors (TDC's) that were designed and built by STC under contract to the Department of Energy. This testing was performed in Glenn's Structural Dynamics Laboratory and Microgravity Emissions Laboratory. The first test program, in November and December 1999, demonstrated that the Stirling TDC could withstand the harsh random vibration experienced during a typical spacecraft launch and survive with no structural damage or functional power performance degradation. This was a critical step in enabling the use of Stirling convertors for future spacecraft power systems. The most severe test was a 12.3grms random vibration test, with test durations of 3 min per axis. The random vibration test levels were chosen to simulate, with margin, the maximum anticipated launch vibration conditions. The Microgravity Emissions Laboratory is typically used to measure the dynamics produced by operating space experiments and the resulting impact to the International Space Station's microgravity environment. For the second Stirling dynamic test program, performed in January 2001, the Microgravity Emissions Laboratory was used to characterize the structure-borne disturbances produced by the normal operation of a pair of Stirling convertors. The forces and moments produced by the normal operation of a Stirling system must be recognized and controlled, if necessary, so that other nearby spacecraft components, such as cameras, are not adversely affected. The Stirling convertor pair emitted relatively benign tonal forces at its operational frequency and associated harmonics. Therefore, Stirling power systems will not disturb spacecraft science experiments if minimal appropriate mounting efforts are made. The third test program, performed in February and May 2001, resulted in a modal characterization of a Stirling convertor. Since the deflection of the TDC piston rod, under vibration excitation, was of particular interest, the outer pressure shell was removed to allow access to the rod. Through this testing, the Stirling TDC's natural frequencies and modes were identified. This knowledge advanced our understanding of the successful 1999 vibration test and may be utilized to optimize the output power of future Stirling designs. The fourth test program, in April 2001, was conducted to characterize the structural response of a pair of Stirling convertors, as a function of their mounting interface stiffness. The test results provide guidance for the Stirling power package interface design. Properly designed, the interface may lead to increased structural capability and power performance beyond what was demonstrated in the successful 1999 vibration test. Dynamic testing performed to date at Glenn has shown that the Stirling convertors can withstand liftoff random vibration environments and meet "good neighbor" vibratory emission requirements. Furthermore, the future utilization of the information obtained during the tests will allow the corporation selected to be the Stirling system integrator to optimize their convertor and system interfaces designs. Glenn's Thermo-Mechanical Systems Branch provides Stirling technology expertise under a Space Act Agreement with the Department of Energy. Additional vibration testing by Glenn's Structural Systems Dynamics Branch is planned to continue to demonstrate the Stirling power system's vibration capability as its technology and flight system designs progress.

Determination of interfacial states in solid heterostructures using a variable-energy positron beam

DOEpatents

Asoka kumar, Palakkal P. V.; Lynn, Kelvin G.

1993-01-01

A method and means is provided for characterizing interfacial electron states in solid heterostructures using a variable energy positron beam to probe the solid heterostructure. The method includes the steps of directing a positron beam having a selected energy level at a point on the solid heterostructure so that the positron beam penetrates into the solid heterostructure and causes positrons to collide with the electrons at an interface of the solid heterostructure. The number and energy of gamma rays emitted from the solid heterostructure as a result of the annihilation of positrons with electrons at the interface are detected. The data is quantified as a function of the Doppler broadening of the photopeak about the 511 keV line created by the annihilation of the positrons and electrons at the interface, preferably, as an S-parameter function; and a normalized S-parameter function of the data is obtained. The function of data obtained is compared with a corresponding function of the Doppler broadening of the annihilation photopeak about 511 keV for a positron beam having a second energy level directed at the same material making up a portion of the solid heterostructure. The comparison of these functions facilitates characterization of the interfacial states of electrons in the solid heterostructure at points corresponding to the penetration of positrons having the particular energy levels into the interface of the solid heterostructure. Accordingly, the invention provides a variable-energy non-destructive probe of solid heterostructures, such as SiO.sub.2 /Si, MOS or other semiconductor devices.

Determination of interfacial states in solid heterostructures using a variable-energy positron beam

DOEpatents

Asokakumar, P.P.V.; Lynn, K.G.

1993-04-06

A method and means is provided for characterizing interfacial electron states in solid heterostructures using a variable energy positron beam to probe the solid heterostructure. The method includes the steps of directing a positron beam having a selected energy level at a point on the solid heterostructure so that the positron beam penetrates into the solid heterostructure and causes positrons to collide with the electrons at an interface of the solid heterostructure. The number and energy of gamma rays emitted from the solid heterostructure as a result of the annihilation of positrons with electrons at the interface are detected. The data is quantified as a function of the Doppler broadening of the photopeak about the 511 keV line created by the annihilation of the positrons and electrons at the interface, preferably, as an S-parameter function; and a normalized S-parameter function of the data is obtained. The function of data obtained is compared with a corresponding function of the Doppler broadening of the annihilation photopeak about 511 keV for a positron beam having a second energy level directed at the same material making up a portion of the solid heterostructure. The comparison of these functions facilitates characterization of the interfacial states of electrons in the solid heterostructure at points corresponding to the penetration of positrons having the particular energy levels into the interface of the solid heterostructure. Accordingly, the invention provides a variable-energy non-destructive probe of solid heterostructures, such as SiO[sub 2]/Si, MOS or other semiconductor devices.

Development of high precision and cryogenic lens holders

NASA Astrophysics Data System (ADS)

Reutlinger, A.; Boesz, Anton; Mottaghibonab, A.; Eckert, P.; Dubowy, M.; Gebler, H.; Grupp, F.; Geis, N.; Bode, A.; Katterloher, R.; Bender, R.

2017-11-01

The optical system of the Near Infrared Spectrometer and Photometer (NISP) of the EUCLID mission consists mainly of a filter and grism wheel and 4 aspherical lenses with large diameters up to 170 mm. The single lenses require a high precision positioning at the operational temperature of 150 K. An additional design driver represents the CaF2 material of a lens, which is very sensitive wrt brittleness. The technical maturity of the combination of single features such as CaF2, large diameter (and mass), high precision and cryogenic conditions is considered as low. Therefore, a dedicated pre-development program has been launched to design and develop a first prototype of lens holder and to demonstrate the functional performance at representative operational conditions. The 4 lenses are divided into 3x lenses for the Camera Lens Assembly (CaLA) and 1x lens for the Corrector Lens Assembly (CoLA). Each lens is glue mounted onto solid state springs, part of an adaption ring. The adaption ring shall provide protection against vibration loads, high accuracy positioning, as well as quasi load free mounting of the lens under operational conditions. To reduce thermomechanical loads on the lens, the CTE of the adaption ring is adapted to that of the lens. The glue between lens and solid state spring has to withstand high tension loads during vibration. At the operational temperature the deviating CTE between glue and lens/adaption ring introduces shear loads into the glue interface, which are critical, in particular for the fragile CaF2 lens material. For the case of NISP the shear loads are controlled with the glue pad diameter and the glue thickness. In the context of the development activity many technology aspects such as various solid state spring designs, glue selection and glue handling have been investigated. A parametric structural model was developed to derive the specific design feature of each ring, such as spring force, number of springs, eigenfrequency, etc. This paper presents the design of the adaption ring in conjunction with test results from functional verification. These results are presented on behalf of the EUCLID consortium.

Using “Tender” x-ray ambient pressure x-Ray photoelectron spectroscopy as a direct probe of solid-liquid interface

DOE PAGES

Axnanda, Stephanus; Crumlin, Ethan J.; Mao, Baohua; ...

2015-05-07

We report a new method to probe the solid-liquid interface through the use of a thin liquid layer on a solid surface. An ambient pressure XPS (AP-XPS) endstation that is capable of detecting high kinetic energy photoelectrons (7 keV) at a pressure up to 110 Torr has been constructed and commissioned. Additionally, we have deployed a “dip & pull” method to create a stable nanometers-thick aqueous electrolyte on platinum working electrode surface. Combining the newly constructed AP-XPS system, “dip & pull” approach, with a “tender” X-ray synchrotron source (2 keV–7 keV), we are able to access the interface between liquidmore » and solid dense phases with photoelectrons and directly probe important phenomena occurring at the narrow solid-liquid interface region in an electrochemical system. Using this approach, we have performed electrochemical oxidation of the Pt electrode at an oxygen evolution reaction (OER) potential. Under this potential, we observe the formation of both Pt²⁺ and Pt⁴⁺ interfacial species on the Pt working electrode in situ. We believe this thin-film approach and the use of “tender” AP-XPS highlighted in this study is an innovative new approach to probe this key solid-liquid interface region of electrochemistry.« less

Using “Tender” x-ray ambient pressure x-Ray photoelectron spectroscopy as a direct probe of solid-liquid interface

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

Axnanda, Stephanus; Crumlin, Ethan J.; Mao, Baohua

We report a new method to probe the solid-liquid interface through the use of a thin liquid layer on a solid surface. An ambient pressure XPS (AP-XPS) endstation that is capable of detecting high kinetic energy photoelectrons (7 keV) at a pressure up to 110 Torr has been constructed and commissioned. Additionally, we have deployed a “dip & pull” method to create a stable nanometers-thick aqueous electrolyte on platinum working electrode surface. Combining the newly constructed AP-XPS system, “dip & pull” approach, with a “tender” X-ray synchrotron source (2 keV–7 keV), we are able to access the interface between liquidmore » and solid dense phases with photoelectrons and directly probe important phenomena occurring at the narrow solid-liquid interface region in an electrochemical system. Using this approach, we have performed electrochemical oxidation of the Pt electrode at an oxygen evolution reaction (OER) potential. Under this potential, we observe the formation of both Pt²⁺ and Pt⁴⁺ interfacial species on the Pt working electrode in situ. We believe this thin-film approach and the use of “tender” AP-XPS highlighted in this study is an innovative new approach to probe this key solid-liquid interface region of electrochemistry.« less

Simulation of radial solute segregation in vertical Bridgman growth of pyridine-doped benzene, a surrogate for binary organic nonlinear optical materials

NASA Astrophysics Data System (ADS)

Lee, Hanjie; Pearlstein, Arne J.

2000-09-01

We present steady axisymmetric computations of solute distributions and radial segregation for vertical Bridgman growth of pyridine-doped benzene, a binary aromatic system with anisotropic solid-phase thermal conductivity, that serves as a model of solute transport in crystal growth of organic nonlinear optical materials. The radial variation of solid-phase mass fraction ( Cs) of pyridine, which is rejected at the growing interface, depends strongly on growth conditions. High growth velocities tend to increase Cs near the centerline, the ampoule wall, or both, and low growth velocities give more nearly uniform radial distributions. The maximum ampoule-wall temperature gradient also affects radial segregation, with convex-to-the-liquid interfaces at small temperature gradients being associated with radially monotonic Cs distributions, and ridged interfaces at higher gradients being associated with nonmonotonic distributions having maxima at the centerline and ampoule wall. Nonuniformity is strongly determined by both interface shape and the nature of the flow near the interface. Solute is transported down to the interface by a large toroidal vortex, and swept radially inward to the centerline by a second, flattened toroidal cell. When the interface is depressed at its junction with the ampoule wall, rejected solute accumulates in the overlying liquid, where convection is relatively weak, resulting in local solute enrichment of the solid. Computations at normal and zero gravity show that for two very similar interface shapes, a maximum in the radial solid-phase solute distribution at the ampoule wall is associated with the interface shape, while the maximum on the centerline is associated with sweeping of solute to the centerline by a vortical flow on the interface. We also show that radial solute segregation depends significantly on whether account is taken of the anisotropy of the solid-phase thermal conductivity. Finally, the computations provide guidance as to the minimum ampoule length required to produce an axially uniform solute distribution over at least part of the length of a boule.

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

The Wireless Data Acquisition System for the Vibration Table

NASA Astrophysics Data System (ADS)

Teng, Y. T.; Hu, X.

2014-12-01

The vibration table is a large-scaled tool used for inspecting the performance of seismometers. The output from a seismometer on the table can be directly monitored when the vibration table moves in certain pattern. Compared with other inspection methods, inspecting seismometers' performance indicators (frequency response, degree of linearity, sensitivity, lateral inhibition and dynamic range etc). using vibration tables is more intuitive. Therefore, the vibration tables are an essential testing part in developing new seismometers and seismometer quality control. Whereas, in practice, a cable is needed to connect the seismometer to the ground equipments for its signal outputs and power supply, that means adding a time-varying nonlinear spring between the vibration table and ground. The cable adds nonlinear feature to the table, distorts the table-board movement and bring extra errors to the inspecting work and affected the testing accuracy and precision. In face of this problem, we developed a wireless acquiring system for the vibration table. The system is consisted of a three-channel analog-to-digital conversion, an acquisition control part, local data storage, network interface, wireless router and power management, etc. The analog-to-digital conversion part uses a 24-digit high-precision converter, which has a programmable amplifier at the front end of its artificial circuit, with the function of matching outputs with different amplifier from the vibration table. The acquisition control part uses a 32 bit ARM processor, with low-power dissipation, minute extension and high performance. The application software platform is written in Linux to make the system convenient for multitasking work. Large volume local digital storage is achieved by a 32G SD card, which is used for saving real time acquired data. Data transmission is achieved by network interface and wireless router, which can simplify the application software by the supported TCP/IP protocol. Besides, the acquisition system uses built-in power supply, which provides power to the system with Li-On rechargeable battery with high capacity, then all the cable link between the vibration table and the ground equipment have been removed. With all these changes, the whole system is immobilized on board of the vibration table after being packaged.

Design of Solid-Gas Interfaces for Enhanced Thermal Transfer

DTIC Science & Technology

2015-09-28

modifications. Specifically, for metal surfaces modified with organic self - assembled monolayers (SAMs), both TAC and MAC are close to its theoretical...we designed solid surfaces functionalized with organic self - assembled monolayers (SAMs) and demonstrated associated significant improvement of the...at solid-gas interfaces by self - assembled monolayers ” Applied Physics Letters 102, 061907 (2013). 2. Zhi Liang, William Evans, and Pawel Keblinski

Method and apparatus for semi-solid material processing

DOEpatents

Han, Qingyou [Knoxville, TN; Jian, Xiaogang [Knoxville, TN; Xu, Hanbing [Knoxville, TN; Meek, Thomas T [Knoxville, TN

2009-02-24

A method of forming a material includes the steps of: vibrating a molten material at an ultrasonic frequency while cooling the material to a semi-solid state to form non-dendritic grains therein; forming the semi-solid material into a desired shape; and cooling the material to a solid state. The method makes semi-solid castings directly from molten materials (usually a metal), produces grain size usually in the range of smaller than 50 .mu.m, and can be easily retrofitted into existing conventional forming machine.

Method and apparatus for semi-solid material processing

DOEpatents

Han, Qingyou [Knoxville, TN; Jian, Xiaogang [Knoxville, TN; Xu, Hanbing [Knoxville, TN; Meek, Thomas T [Knoxville, TN

2009-11-24

A method of forming a material includes the steps of: vibrating a molten material at an ultrasonic frequency while cooling the material to a semi-solid state to form non-dendritic grains therein; forming the semi-solid material into a desired shape; and cooling the material to a solid state. The method makes semi-solid castings directly from molten materials (usually a metal), produces grain size usually in the range of smaller than 50 .mu.m, and can be easily retrofitted into existing conventional forming maching.

Method and apparatus for semi-solid material processing

DOEpatents

Han, Qingyou [Knoxville, TN; Jian, Xiaogang [Knoxville, TN; Xu, Hanbing [Knoxville, TN; Meek, Thomas T [Knoxville, TN

2007-05-15

A method of forming a material includes the steps of: vibrating a molten material at an ultrasonic frequency while cooling the material to a semi-solid state to form non-dendritic grains therein; forming the semi-solid material into a desired shape; and cooling the material to a solid state. The method makes semi-solid castings directly from molten materials (usually a metal), produces grain size usually in the range of smaller than 50 .mu.m, and can be easily retrofitted into existing conventional forming machine.

3-D Distribution of Retained Colloids in Unsaturated Porous Media

NASA Astrophysics Data System (ADS)

Morales, V. L.; Perez-Reche, F. J.; Holzner, M.; Kinzelbach, W. K.; Otten, W.

2013-12-01

It is well accepted that colloid transport processes in porous media differ substantially between water saturated and unsaturated conditions. Differences are frequently ascribed to colloid immobilization by association with interfaces with the gas, as well as to restrictions of the liquid medium through which colloids are transported. Such factors depend on interfacial conditions provided by the water saturation of the porous medium. Yet, the current understanding of the importance of colloid retention at gas interfaces is based on observations of single pores or two-dimensional pore network representations, leaving open the question of their statistical significance when all pores in the medium are considered. In order to address this question, column experiments were performed using a model porous medium of glass beads through which colloidal silver particles were transported for conditions of varying water content. X-ray microtomography was subsequently employed as a non-destructive imaging technique to obtain pore-scale information of the entire column regarding: i) the presence and distribution of the four main locations where colloids can become retained (interfaces with the liquid-solid, gas-liquid and gas-solid, and the bulk liquid), ii) deposition profiles of colloids along the column classified by the available retention location, iii) morphological characteristics of the deposited colloidal aggregates, and iv) channel widths of 3-dimensional pore-water network representations. The results presented provide, for the first time, a direct statistical evaluation on the significance of colloid retention by attachment to the liquid-solid, gas-liquid, gas-solid interfaces, and by straining in the bulk liquid. Additionally, an effective-pore structure characteristic is proposed to improve predictions of mass removal by straining under various water saturations. A) Unsaturated conditions. B) Saturated conditions. Left: Tomograph slice illustrating with false coloring Regions Of Interest corresponding to retention locations at the gas-liquid (purple), gas-solid (white) and solid-liquid interface (blue), and the bulk liquid (teal). Right: Deposition profiles of silver colloids (Ag) per retention location (T: total, GLI: gas-liquid interface, GSI: gas-solid interface, SLI: solid-liquid interface, L: bulk liquid) (Top). Depth profiles of the volume occupied by each retention location (Middle). Normalized deposition profiles of silver volume retained by its corresponding retention-location volume (Bottom).

Vibrational Stark effect spectroscopy reveals complementary electrostatic fields created by protein-protein binding at the interface of Ras and Ral.

PubMed

Walker, David M; Hayes, Ellen C; Webb, Lauren J

2013-08-07

Electrostatic fields at the interface of the GTPase H-Ras (Ras) docked with the Ras binding domain of the protein Ral guanine nucleoside dissociation stimulator (Ral) were measured with vibrational Stark effect (VSE) spectroscopy. Nine residues on the surface of Ras that participate in the protein-protein interface were systematically mutated to cysteine and subsequently converted to cyanocysteine in order to introduce a nitrile VSE probe into the protein-protein interface. The absorption energy of the nitrile was measured both on the surface of Ras in its monomeric state, then after incubation with the Ras binding domain of Ral to form the docked complex. Boltzmann-weighted structural snapshots of the nitrile-labeled Ras protein were generated both in monomeric and docked configurations from molecular dynamics simulations using enhanced sampling of the cyanocysteine side chain's χ2 dihedral angle. These snapshots were used to determine that on average, most of the nitrile probes were aligned along the Ras surface, parallel to the Ras-Ral interface. The average solvent-accessible surface areas (SASA) of the cyanocysteine side chain were found to be <60 Å(2) for all measured residues, and was not significantly different whether the nitrile was on the surface of the Ras monomer or immersed in the docked complex. Changes in the absorption energy of the nitrile probe at nine positions along the Ras-Ral interface were compared to results of a previous study examining this interface with Ral-based probes, and found a pattern of low electrostatic field in the core of the interface surrounded by a ring of high electrostatic field around the perimeter of the interface. These data are used to rationalize several puzzling features of the Ras-Ral interface.

[Laser Raman spectrum analysis of carbendazim pesticide].

PubMed

Wang, Xiao-bin; Wu, Rui-mei; Liu, Mu-hua; Zhang, Lu-ling; Lin, Lei; Yan, Lin-yuan

2014-06-01

Raman signal of solid and liquid carbendazim pesticide was collected by laser Raman spectrometer. The acquired Raman spectrum signal of solid carbendazim was preprocessed by wavelet analysis method, and the optimal combination of wavelet denoising parameter was selected through mixed orthogonal test. The results showed that the best effect was got with signal to noise ratio (SNR) being 62.483 when db2 wavelet function was used, decomposition level was 2, the threshold option scheme was 'rigisure' and reset mode was 'sln'. According to the vibration mode of different functional groups, the de-noised Raman bands could be divided into 3 areas: 1 400-2 000, 700-1 400 and 200-700 cm(-1). And the de-noised Raman bands were assigned with and analyzed. The characteristic vibrational modes were gained in different ranges of wavenumbers. Strong Raman signals were observed in the Raman spectrum at 619, 725, 964, 1 022, 1 265, 1 274 and 1 478 cm(-1), respectively. These characteristic vibrational modes are characteristic Raman peaks of solid carbendazim pesticide. Find characteristic Raman peaks at 629, 727, 1 001, 1 219, 1 258 and 1 365 cm(-1) in Raman spectrum signal of liquid carbendazim. These characteristic peaks were basically tallies with the solid carbendazim. The results can provide basis for the rapid screening of pesticide residue in food and agricultural products based on Raman spectrum.

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.

KENNEDY SPACE CENTER, FLA. - The camera installed on the aft skirt of a solid rocket booster is seen here, framed by the railing. The installation is in preparation for a vibration test of the Mobile Launcher Platform with SRBs and external tank mounted. The MLP will roll from one bay to another in the Vehicle Assembly Building.

NASA Image and Video Library

2003-11-06

KENNEDY SPACE CENTER, FLA. - The camera installed on the aft skirt of a solid rocket booster is seen here, framed by the railing. The installation is in preparation for a vibration test of the Mobile Launcher Platform with SRBs and external tank mounted. The MLP will roll from one bay to another in the Vehicle Assembly Building.

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

NASA Astrophysics Data System (ADS)

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

2010-05-01

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

Effect of temperature and gap opening rate on the resiliency of candidate solid rocket booster O-ring materials

NASA Technical Reports Server (NTRS)

Lach, Cynthia L.

1992-01-01

In the redesign of the Space Shuttle solid rocket motor following the Challenger accident, the field and nozzle-to-case joints were designed to minimize gap opening caused by internal motor pressurization during ignition. The O-ring seals and glands for these joints were designed both to accommodate structural deflections and to promote pressure assisted sealing. The resiliency behavior of several candidate O-ring materials was evaluated for the effects of temperature and gap opening rates. The performance of three of the elastomeric materials was tested under the specific redesign gap opening requirement. Dynamic flexure conditions unique to launch produce low frequency vibrations in the gap opening. The effect of these vibrations on the ability of the O-ring to maintain contact with the sealing surface was addressed. The resiliency of the O-ring materials was found to be extremely sensitive to variations in temperature and gap opening rate. The top three elastomeric materials tracked the simulated solid rocket booster (SRB) field joint deflection at 75 and 120 F. The external tank/SRB attach strut load vibrations had a negligible effect on the ability of the O-ring to track the simulated SRB field joint deflection.

Vibrational investigations of CO2-H2O, CO2-(H2O)2, and (CO2)2-H2O complexes isolated in solid neon.

PubMed

Soulard, P; Tremblay, B

2015-12-14

The van der Waals complex of H2O with CO2 has attracted considerable theoretical interest as a typical example of a weak binding complex with a dissociation energy less than 3 kcal/mol. Up to now, experimental vibrational data are sparse. We have studied by FTIR the complexes involving CO2 and water molecules in solid neon. Many new absorption bands close to the well known monomers fundamentals give evidence for at least three (CO2)n-(H2O)m complexes, noted n:m. Concentration effects combined with a detailed vibrational analysis allow for the identification of sixteen, twelve, and five transitions for the 1:1, 1:2, and 2:1 complexes, respectively. Careful examination of the far infrared spectral region allows the assignment of several 1:1 and 1:2 intermolecular modes, confirmed by the observation of combinations of intra + intermolecular transitions, and anharmonic coupling constants have been derived. Our results demonstrate the high sensibility of the solid neon isolation to investigate the hydrogen-bonded complexes in contrast with the gas phase experiments for which two quanta transitions cannot be easily observed.

Simultaneous manipulation and observation of multiple ro-vibrational eigenstates in solid para-hydrogen.

PubMed

Katsuki, Hiroyuki; Ohmori, Kenji

2016-09-28

We have experimentally performed the coherent control of delocalized ro-vibrational wave packets (RVWs) of solid para-hydrogen (p-H 2 ) by the wave packet interferometry (WPI) combined with coherent anti-Stokes Raman scattering (CARS). RVWs of solid p-H 2 are delocalized in the crystal, and the wave function with wave vector k ∼ 0 is selectively excited via the stimulated Raman process. We have excited the RVW twice by a pair of femtosecond laser pulses with delay controlled by a stabilized Michelson interferometer. Using a broad-band laser pulse, multiple ro-vibrational states can be excited simultaneously. We have observed the time-dependent Ramsey fringe spectra as a function of the inter-pulse delay by a spectrally resolved CARS technique using a narrow-band probe pulse, resolving the different intermediate states. Due to the different fringe oscillation periods among those intermediate states, we can manipulate their amplitude ratio by tuning the inter-pulse delay on the sub-femtosecond time scale. The state-selective manipulation and detection of the CARS signal combined with the WPI is a general and efficient protocol for the control of the interference of multiple quantum states in various quantum systems.

Vibrational energy flow through the green fluorescent protein-water interface: communication maps and thermal boundary conductance.

PubMed

Xu, Yao; Leitner, David M

2014-07-17

We calculate communication maps for green fluorescent protein (GFP) to elucidate energy transfer pathways between the chromophore and other parts of the protein in the ground and excited state. The approach locates energy transport channels from the chromophore to remote regions of the protein via residues and water molecules that hydrogen bond to the chromophore. We calculate the thermal boundary conductance between GFP and water over a wide range of temperature and find that the interface between the protein and the cluster of water molecules in the β-barrel poses negligible resistance to thermal flow, consistent with facile vibrational energy transfer from the chromophore to the β-barrel waters observed in the communication maps.

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

PubMed

Delaney, Sean P; Korter, Timothy M

2015-04-02

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

ELECTRON TRANSFER MECHANISM AT THE SOLID-LIQUID INTERFACE OF PHYLLOSILICATES

EPA Science Inventory

Interfacial electron transfer processes on clay minerals have significant impact in natural environments and geochemical systems. Nitrobenzene was used as molecular probes to study the electron transfer mechanism at the solid-water interfaces of Fe-containing phyllosicates. For...

Experimental Evaluation of the Synthetic Solid Electrolyte Interface (SSEI) Concept for the Primary Ca-SOCl2 Battery System

DTIC Science & Technology

1988-12-01

coatings based on the Ca(Sr,Y)- Ge-S system can serve as an effective SSEI for Ca anodes in Ca-SOC12 primary cells using 1 M Ca(AlCl4 )2 as the electrolyte...I iy - LFI. CDY 4 EXPERIMENTAL EVALUATION OF THE SYNTHETIC SOLID ELECTROLYTE INTERFACE ( SSEI ) CONCEPT FOR THE PRIMARY Ca-SOC1 2 BA LERY SYSTEM...apply the concept of a synthetic solid electrolyte interface ( SSEI ) to overcome the problem of Ca corro- sion in Ca-SOC 2 primary cells. / To this end

Stability of the Solid Electrolyte Interface on the Li Electrode in Li–S Batteries

DOE PAGES

Zheng, Dong; Yang, Xiao-Qing; Qu, Deyang

2016-04-05

In this study, by means of high performance liquid chromatography–mass spectroscopy, the concentration of sulfur and polysulfides was determined in nonaqueous electrolytes. The stability of sulfur and Li in eight electrolytes was studied quantitatively. It was found that sulfur reacted with Li in most of the commonly used electrolytes for lithium–sulfur batteries. The reaction products between sulfur and Li were qualitatively identified. In some cases, the solid electrolyte interface on the Li can successfully prevent the interaction between S and Li; however, it was found that the solid electrolyte interface was damaged by polysulfide ions.

Vibration and acoustic testing of TOPEX/Poseidon satellite

NASA Technical Reports Server (NTRS)

Boatman, Dave; Scharton, Terry; Hershfeld, Donald; Larkin, Paul

1992-01-01

The satellite was subjected to a 1.5G swept sine vibration test and a 146 dB overall level acoustic test, in accordance with Ariane launch vehicle requirements, at the NASA Goddard Space Flight Center. Extensive pretest analysis of the sine test was conducted to plan the input notching and to justify vibration testing the satellite only in the longitudinal axis. A unique measurement system was utilized to determine the six components of interface force between the shaker and the satellite in the sine vibration test. The satellite was heavily instrumented in both the sine vibration and acoustic test in order to insure that the launch loads were enveloped with appropriate margin and that satellite responses did not exceed the compatibilities of the structure and equipment. The test specification, objectives, instrumentation, and test results are described herein.

CM-2 Environmental/Modal Testing of SPACEHAB Racks

NASA Technical Reports Server (NTRS)

McNelis, Mark E.; Goodnight, Thomas W.

2001-01-01

Combined environmental/modal vibration testing has been implemented at the NASA Glenn Research Center's Structural Dynamics Laboratory. The benefits of combined vibration testing are that it facilitates test article modal characterization and vibration qualification testing. The Combustion Module-2 (CM-2) is a space experiment that will launch on shuttle mission STS-107 in the SPACEHAB Research Double Module. The CM-2 flight hardware is integrated into a SPACEHAB single and double rack. CM-2 rack-level combined vibration testing was recently completed on a shaker table to characterize the structure's modal response and verify the random vibration response. Control accelerometers and limit force gauges, located between the fixture and rack interface, were used to verify the input excitation. Results of the testing were used to verify the loads and environments for flight on the shuttles.

Investigation of Artificial Forced Cooling in the Bridgman Crystal Growth of Cadmium Zinc Telluride

NASA Astrophysics Data System (ADS)

Liu, Juncheng; Li, Jiao; Zhang, Guodong; Li, Changxing; Lennon, Craig; Sivananthan, Siva

2007-08-01

The effects of artificial forced cooling on the solid liquid interface and on solute segregation were investigated by modeling the vertical Bridgman method for the single-crystal growth of CdZnTe, taking into consideration effects such as increasing the axial outward heat flux from the crucible bottom, the radial outward heat flux from the crucible wall, and the carbon film thickness on the crucible inner wall. Axial artificially forced cooling noticeably increases convection and the temperature gradient in the melt next to the solid liquid interface, and substantially reduces interface concavity at the initial solidification stage. Interface concavity increases a little when the solidification proceeds further, however. Axial artificially forced cooling reduces radial solute segregation of the initial segment of the grown crystal and slightly increases the solute iso-concentration segment. Radial artificially forced cooling enhances melt convection substantially, affects solid liquid interface concavity only slightly, and hardly affects solute segregation in the grown crystal. Doubling the carbon film thickness weakens convection of the melt in front of the interface, substantially increases interface concavity, and hardly affects solute segregation in the grown crystal.

Electronic structure and lattice dynamics at the interface of single layer FeSe and SrTiO3

NASA Astrophysics Data System (ADS)

Ahmed, Towfiq; Balatsky, Alexander; Zhu, Jian-Xin

Recent discovery of high-temperature superconductivity with the superconducting energy gap opening at temperatures close to or above the liquid nitrogen boiling point in the single-layer FeSe grown on SrTiO3 has attracted significant interest. It suggests that the interface effects can be utilized to enhance the superconductivity. It has been shown recently that the coupling between the electrons in FeSe and vibrational modes at the interface play an important role. Here we report on a detailed study of electronic structure and lattice dynamics in the single-layer FeSe/SrTiO3 interface by using the state-of-art electronic structure method within the density functional theory. The nature of the vibrational modes at the interface and their coupling to the electronic degrees of freedom are analyzed. In addition, the effect of hole and electron doping in SrTiO3 on the electron-mode coupling strength is also considered. This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. DOE at LANL under Contract No. DE-AC52-06NA25396, and was supported by the DOE Office of Basic Energy Sciences.

A complete assignment of the vibrational spectra of 2-furoic acid based on the structures of the more stable monomer and dimer.

PubMed

Ghalla, Houcine; Issaoui, Noureddine; Castillo, María Victoria; Brandán, Silvia Antonia; Flakus, Henryk T

2014-01-01

The structural and vibrational properties of cyclic dimer of 2-furoic acid (2FA) were predicted by combining the available experimental infrared and Raman spectra in the solid phase and ab initio calculations based on density functional theory (DFT) with Pople's basis sets. The calculations show that there are two cyclic dimers for the title molecule that have been theoretically determined in the gas phase, and that only one of them, cis conformer, is present in the solid phase. The complete assignment of the 66 normal vibrational modes for the cis cyclic dimer was performed using the Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology. Four strong bands in the infrared spectrum at 1583, 1427, 1126 and 887 cm(-1) and the group of bands in the Raman spectrum at 1464, 1452, 1147, 1030, 885, 873, 848, 715 and 590 cm(-1) are characteristic of the dimeric form of 2FA in the solid phase. In this work, the calculated structural and vibrational properties of both dimeric species were analyzed and compared between them. In addition, three types of atomic charges, bond orders, possible charge transfer, topological properties of the furan rings, Natural Bond Orbital (NBO) and Atoms in Molecules (AIM) theory calculations were employed to study the stabilities and intermolecular interactions of the both dimers of 2FA. Copyright © 2013 Elsevier B.V. All rights reserved.

Prediction of X-33 Engine Dynamic Environments

NASA Technical Reports Server (NTRS)

Shi, John J.

1999-01-01

Rocket engines normally have two primary sources of dynamic excitation. The first source is the injector and the combustion chambers that generate wide band random vibration. The second source is the turbopumps, which produce lower levels of wide band random vibration as well as sinusoidal vibration at frequencies related to the rotating speed and multiples thereof. Additionally, the pressure fluctuations due to flow turbulence and acoustics represent secondary sources of excitation. During the development stage, in order to design/size the rocket engine components, the local dynamic environments as well as dynamic interface loads have to be defined.

Orientations of nonlocal vibrational modes from combined experimental and theoretical sum frequency spectroscopy

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

Chase, Hilary M.; Chen, Shunli; Fu, Li

2017-09-01

Inferring molecular orientations from vibrational sum frequency generation (SFG) spectra is challenging in polarization combinations that result in low signal intensities, or when the local point group symmetry approximation fails. While combining experiments with density functional theory (DFT) could overcome this problem, the scope of the combined method has yet to be established. Here, we assess its feasibility of determining the distributions of molecular orientations for one monobasic ester, two epoxides and three alcohols at the vapor/fused silica interface. We find that molecular orientations of nonlocal vibrational modes cannot be determined using polarization-resolved SFG measurements alone.

Salt induced reduction of lysozyme adsorption at charged interfaces

NASA Astrophysics Data System (ADS)

Göhring, Holger; Paulus, Michael; Salmen, Paul; Wirkert, Florian; Kruse, Theresa; Degen, Patrick; Stuhr, Susan; Rehage, Heinz; Tolan, Metin

2015-06-01

A study of lysozyme adsorption below a behenic acid membrane and at the solid-liquid interface between aqueous lysozyme solution and a silicon wafer in the presence of sodium chloride is presented. The salt concentration was varied between 1 mmol L-1 and 1000 mmol L-1. X-ray reflectivity data show a clear dependence of the protein adsorption on the salt concentration. Increasing salt concentrations result in a decreased protein adsorption at the interface until a complete suppression at high concentrations is reached. This effect can be attributed to a reduced attractive electrostatic interaction between the positively charged proteins and negatively charged surfaces by charge screening. The measurements at the solid-liquid interfaces show a transition from unoriented order of lysozyme in the adsorbed film to an oriented order with the short protein axis perpendicular to the solid-liquid interface with rising salt concentration.

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, inch along the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A (on the horizon) and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, inch along the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A (on the horizon) and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, inch along the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A (framed between the boosters), and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, inch along the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A (framed between the boosters), and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - The crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, along the crawlerway in support of engineering analysis vibration tests on the crawler and MLP. In the distance, at left, is Launch Pad 39A. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - The crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, along the crawlerway in support of engineering analysis vibration tests on the crawler and MLP. In the distance, at left, is Launch Pad 39A. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, crawls away from the Vehicle Assembly Building in support of the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, crawls away from the Vehicle Assembly Building in support of the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, inch away from the Vehicle Assembly Building (VAB) in support of the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, inch away from the Vehicle Assembly Building (VAB) in support of the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - Carrying a set of twin solid rocket boosters, the crawler transporter slowly moves the Mobile Launcher Platform (MLP) past the NASA-KSC News Center where the U.S. flag flies daily. The journey is in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - Carrying a set of twin solid rocket boosters, the crawler transporter slowly moves the Mobile Launcher Platform (MLP) past the NASA-KSC News Center where the U.S. flag flies daily. The journey is in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - As the crawler transporter slowly moves the Mobile Launcher Platform (MLP) out of the Vehicle Assembly Building, the two solid rocket boosters on top are framed in the doorway. The move is in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - As the crawler transporter slowly moves the Mobile Launcher Platform (MLP) out of the Vehicle Assembly Building, the two solid rocket boosters on top are framed in the doorway. The move is in support of engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - As the crawler transporter slowly moves the Mobile Launcher Platform (MLP) out of the Vehicle Assembly Building, the driver of the front control cab can be seen. The MLP is carrying two solid rocket boosters for engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - As the crawler transporter slowly moves the Mobile Launcher Platform (MLP) out of the Vehicle Assembly Building, the driver of the front control cab can be seen. The MLP is carrying two solid rocket boosters for engineering analysis vibration tests on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

Phase-field model of vapor-liquid-solid nanowire growth

NASA Astrophysics Data System (ADS)

Wang, Nan; Upmanyu, Moneesh; Karma, Alain

2018-03-01

We present a multiphase-field model to describe quantitatively nanowire growth by the vapor-liquid-solid (VLS) process. The free-energy functional of this model depends on three nonconserved order parameters that distinguish the vapor, liquid, and solid phases and describe the energetic properties of various interfaces, including arbitrary forms of anisotropic γ plots for the solid-vapor and solid-liquid interfaces. The evolution equations for those order parameters describe basic kinetic processes including the rapid (quasi-instantaneous) equilibration of the liquid catalyst to a droplet shape with constant mean curvature, the slow incorporation of growth atoms at the droplet surface, and crystallization within the droplet. The standard constraint that the sum of the phase fields equals unity and the conservation of the number of catalyst atoms, which relates the catalyst volume to the concentration of growth atoms inside the droplet, are handled via separate Lagrange multipliers. An analysis of the model is presented that rigorously maps the phase-field equations to a desired set of sharp-interface equations for the evolution of the phase boundaries under the constraint of force balance at three-phase junctions (triple points) given by the Young-Herring relation that includes torque term related to the anisotropy of the solid-liquid and solid-vapor interface excess free energies. Numerical examples of growth in two dimensions are presented for the simplest case of vanishing crystalline anisotropy and the more realistic case of a solid-liquid γ plot with cusped minima corresponding to two sets of (10 ) and (11 ) facets. The simulations reproduce many of the salient features of nanowire growth observed experimentally, including growth normal to the substrate with tapering of the side walls, transitions between different growth orientations, and crawling growth along the substrate. They also reproduce different observed relationships between the nanowire growth velocity and radius depending on the growth condition. For the basic normal growth mode, the steady-state solid-liquid interface tip shape consists of a main facet intersected by two truncated side facets ending at triple points. The ratio of truncated and main facet lengths are in quantitative agreement with the prediction of sharp-interface theory that is developed here for faceted nanowire growth in two dimensions.

Effect of Vibration on Retention Characteristics of Screen Acquisition Systems

NASA Technical Reports Server (NTRS)

Tegart, J. R.; Park, A. C.

1977-01-01

An analytical and experimental investigation of the effect of vibration on the retention characteristics of screen acquisition systems was performed. The functioning of surface tension devices using fine-mesh screens requires that the pressure differential acting on the screen be less than its pressure retention capability. When exceeded, screen breakdown will occur and gas-free expulsion of propellant will no longer be possible. An analytical approach to predicting the effect of vibration was developed. This approach considers the transmission of the vibration to the screens of the device and the coupling of the liquid and the screen in establishing the screen response. A method of evaluating the transient response of the gas/liquid interface within the screen was also developed.

Uranium(IV) Interaction with Aqueous/Solid Interfaces Studied by Nonlinear Optics

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

Geiger, Franz

2015-03-27

This is the Final Technical Report for "Uranium(IV) Interaction with Aqueous/Solid Interfaces Studied by Nonlinear Optics", by Franz M. Geiger, PI, from Northwestern University, IL, USA, Grant Number SC0004101 and/or DE-PS02-ER09-07.

Effects of elastic seats on seated body apparent mass responses to vertical whole body vibration.

PubMed

Dewangan, K N; Rakheja, S; Marcotte, Pierre; Shahmir, A

2015-01-01

Apparent mass (AM) responses of the body seated with and without a back support on three different elastic seats (flat and contoured polyurethane foam (PUF) and air cushion) and a rigid seat were measured under three levels of vertical vibration (overall rms acceleration: 0.25, 0.50 and 0.75 m/s(2)) in the 0.5 to 20 Hz range. A pressure-sensing system was used to capture biodynamic force at the occupant-seat interface. The results revealed strong effects of visco-elastic and vibration transmissibility characteristics of seats on AM. The response magnitudes with the relatively stiff air seat were generally higher than those with the PUF seats except at low frequencies. The peak magnitude decreased when sitting condition was changed from no back support to a vertical support; the reduction however was more pronounced with the air seat. Further, a relatively higher frequency shift was evident with soft seat compared with stiff elastic seat with increasing excitation. The effects of visco-elastic properties of the body-seat interface on the apparent mass responses of the seated body are measured under vertical vibration. The results show considerable effects of the coupling stiffness on the seated body apparent mass, apart from those of excitation magnitude and back support.

Effects of G-Jitter on Interfacial Dynamics of Two Miscible Liquids: Application of MIM

NASA Technical Reports Server (NTRS)

Duval, Walter M. B.; Tryggvason, Bjarni V.

2000-01-01

We designed an experiment to examine the effects of g-jitter on mixing of two miscible liquids using the Microgravity Vibration Isolation Mount (MIM). The global bifurcation of the interface was observed with the MIM operating alternatively to either transmit the g-jitter, isolate from the g-jitter or to provide controlled vibration levels with well defined amplitude and frequency content. With the MIM in isolation mode, the interface remains stationary indicating buoyancy induced convection is negligibly small such that mixing occurs via intrinsic mass diffusion without the masking effect of vibration driven convection. Analytical and computational results are in agreement with the experimental findings. Operation of the MIM in forced mode with conditions typical of g-jitter shows that vibration induced convective flows can excite instability mechanisms such as Kelvin-Helmholtz to generate large amplitude quasi-stationary waves oriented vertically for various cases with Stokes-Reynolds number in the range of 0.003 to 0.5. The two and four mode quasi-stationary waves are also predicted with a mathematical model. Though unplanned, the effect of a primary thruster filing was captured and shown to cause a catastrophic bifurcation, enhancing local mass transport. In light of the findings, experiments planned for the International Space Station should consider the potential effects of g-jitter.

Unified treatment and measurement of the spectral resolution and temporal effects in frequency-resolved sum-frequency generation vibrational spectroscopy (SFG-VS).

PubMed

Velarde, Luis; Wang, Hong-Fei

2013-12-14

The lack of understanding of the temporal effects and the restricted ability to control experimental conditions in order to obtain intrinsic spectral lineshapes in surface sum-frequency generation vibrational spectroscopy (SFG-VS) have limited its applications in surface and interfacial studies. The emergence of high-resolution broadband sum-frequency generation vibrational spectroscopy (HR-BB-SFG-VS) with sub-wavenumber resolution [Velarde et al., J. Chem. Phys., 2011, 135, 241102] offers new opportunities for obtaining and understanding the spectral lineshapes and temporal effects in SFG-VS. Particularly, the high accuracy of the HR-BB-SFG-VS experimental lineshape provides detailed information on the complex coherent vibrational dynamics through direct spectral measurements. Here we present a unified formalism for the theoretical and experimental routes for obtaining an accurate lineshape of the SFG response. Then, we present a detailed analysis of a cholesterol monolayer at the air/water interface with higher and lower resolution SFG spectra along with their temporal response. With higher spectral resolution and accurate vibrational spectral lineshapes, it is shown that the parameters of the experimental SFG spectra can be used both to understand and to quantitatively reproduce the temporal effects in lower resolution SFG measurements. This perspective provides not only a unified picture but also a novel experimental approach to measuring and understanding the frequency-domain and time-domain SFG response of a complex molecular interface.

Modeling the human body/seat system in a vibration environment.

PubMed

Rosen, Jacob; Arcan, Mircea

2003-04-01

The vibration environment is a common man-made artificial surrounding with which humans have a limited tolerance to cope due to their body dynamics. This research studied the dynamic characteristics of a seated human body/seat system in a vibration environment. The main result is a multi degrees of freedom lumped parameter model that synthesizes two basic dynamics: (i) global human dynamics, the apparent mass phenomenon, including a systematic set of the model parameters for simulating various conditions like body posture, backrest, footrest, muscle tension, and vibration directions, and (ii) the local human dynamics, represented by the human pelvis/vibrating seat contact, using a cushioning interface. The model and its selected parameters successfully described the main effects of the apparent mass phenomenon compared to experimental data documented in the literature. The model provided an analytical tool for human body dynamics research. It also enabled a primary tool for seat and cushioning design. The model was further used to develop design guidelines for a composite cushion using the principle of quasi-uniform body/seat contact force distribution. In terms of evenly distributing the contact forces, the best result for the different materials and cushion geometries simulated in the current study was achieved using a two layer shaped geometry cushion built from three materials. Combining the geometry and the mechanical characteristics of a structure under large deformation into a lumped parameter model enables successful analysis of the human/seat interface system and provides practical results for body protection in dynamic environment.

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.

Satellite Vibration Testing: Angle optimisation method to Reduce Overtesting

NASA Astrophysics Data System (ADS)

Knight, Charly; Remedia, Marcello; Aglietti, Guglielmo S.; Richardson, Guy

2018-06-01

Spacecraft overtesting is a long running problem, and the main focus of most attempts to reduce it has been to adjust the base vibration input (i.e. notching). Instead this paper examines testing alternatives for secondary structures (equipment) coupled to the main structure (satellite) when they are tested separately. Even if the vibration source is applied along one of the orthogonal axes at the base of the coupled system (satellite plus equipment), the dynamics of the system and potentially the interface configuration mean the vibration at the interface may not occur all along one axis much less the corresponding orthogonal axis of the base excitation. This paper proposes an alternative testing methodology in which the testing of a piece of equipment occurs at an offset angle. This Angle Optimisation method may have multiple tests but each with an altered input direction allowing for the best match between all specified equipment system responses with coupled system tests. An optimisation process that compares the calculated equipment RMS values for a range of inputs with the maximum coupled system RMS values, and is used to find the optimal testing configuration for the given parameters. A case study was performed to find the best testing angles to match the acceleration responses of the centre of mass and sum of interface forces for all three axes, as well as the von Mises stress for an element by a fastening point. The angle optimisation method resulted in RMS values and PSD responses that were much closer to the coupled system when compared with traditional testing. The optimum testing configuration resulted in an overall average error significantly smaller than the traditional method. Crucially, this case study shows that the optimum test campaign could be a single equipment level test opposed to the traditional three orthogonal direction tests.

Heat transfer across the interface between nanoscale solids and gas.

PubMed

Cheng, Chun; Fan, Wen; Cao, Jinbo; Ryu, Sang-Gil; Ji, Jie; Grigoropoulos, Costas P; Wu, Junqiao

2011-12-27

When solid materials and devices scale down in size, heat transfer from the active region to the gas environment becomes increasingly significant. We show that the heat transfer coefficient across the solid-gas interface behaves very differently when the size of the solid is reduced to the nanoscale, such as that of a single nanowire. Unlike for macroscopic solids, the coefficient is strongly pressure dependent above ∼10 Torr, and at lower pressures it is much higher than predictions of the kinetic gas theory. The heat transfer coefficient was measured between a single, free-standing VO(2) nanowire and surrounding air using laser thermography, where the temperature distribution along the VO(2) nanowire was determined by imaging its domain structure of metal-insulator phase transition. The one-dimensional domain structure along the nanowire results from the balance between heat generation by the focused laser and heat dissipation to the substrate as well as to the surrounding gas, and thus serves as a nanoscale power-meter and thermometer. We quantified the heat loss rate across the nanowire-air interface, and found that it dominates over all other heat dissipation channels for small-diameter nanowires near ambient pressure. As the heat transfer across the solid-gas interface is nearly independent of the chemical identity of the solid, the results reveal a general scaling relationship for gaseous heat dissipation from nanostructures of all solid materials, which is applicable to nanoscale electronic and thermal devices exposed to gaseous environments.

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

PubMed

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

2005-11-22

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

Advanced Microscopic Integrated Thermocouple Arrays

NASA Technical Reports Server (NTRS)

Pettigrew, Penny J.

1999-01-01

The purpose of this research is to develop and refine a technique for making microscopic thermocouple arrays for use in measuring the temperature gradient across a solid-liquid interface during the solidification process. Current thermocouple technology does not allow for real-time measurements across the interface due to the prohibitive size of available thermocouples. Microscopic thermocouple arrays will offer a much greater accuracy and resolution of temperature measurements across the solid-liquid interface which will lead to a better characterization of the solidification process and interface reaction which affect the properties of the resulting material.

Thermal Transport at Solid-Liquid Interfaces: High Pressure Facilitates Heat Flow through Nonlocal Liquid Structuring.

PubMed

Han, Haoxue; Mérabia, Samy; Müller-Plathe, Florian

2017-05-04

The integration of three-dimensional microelectronics is hampered by overheating issues inherent to state-of-the-art integrated circuits. Fundamental understanding of heat transfer across soft-solid interfaces is important for developing efficient heat dissipation capabilities. At the microscopic scale, the formation of a dense liquid layer at the solid-liquid interface decreases the interfacial heat resistance. We show through molecular dynamics simulations of n-perfluorohexane on a generic wettable surface that enhancement of the liquid structure beyond a single adsorbed layer drastically enhances interfacial heat conductance. Pressure is used to control the extent of the liquid layer structure. The interfacial thermal conductance increases with pressure values up to 16.2 MPa at room temperature. Furthermore, it is shown that liquid structuring enhances the heat-transfer rate of high-energy lattice waves by broadening the transmission peaks in the heat flux spectrum. Our results show that pressure is an important external parameter that may be used to control interfacial heat conductance at solid-soft interfaces.

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

Wang, Jy-An John; Wang, Hong; Jiang, Hao

The objective of this research is to collect dynamic experimental data on spent nuclear fuel (SNF) under simulated transportation environments using the Cyclic Integrated Reversible-Bending Fatigue Tester (CIRFT), the hot-cell testing technology developed at Oak Ridge National Laboratory (ORNL). The collected CIRFT data will be utilized to support ongoing spent fuel modeling activities, and support SNF transportation related licensing issues. Recent testing to understand the effects of hydride reorientation on SNF vibration integrity is also being evaluated. CIRFT results have provided insight into the fuel/clad system response to transportation related loads. The major findings of CIRFT on the HBU SNFmore » are as follows: SNF system interface bonding plays an important role in SNF vibration performance, Fuel structure contributes to the SNF system stiffness, There are significant variations in stress and curvature of SNF systems during vibration cycles resulting from segment pellets and clad interaction, and SNF failure initiates at the pellet-pellet interface region and appears to be spontaneous. Because of the non-homogeneous composite structure of the SNF system, finite element analyses (FEA) are needed to translate the global moment-curvature measurement into local stress-strain profiles. The detailed mechanisms of the pellet-pellet and pellet-clad interactions and the stress concentration effects at the pellet-pellet interface cannot be readily obtained directly from a CIRFT system measurement. Therefore, detailed FEA is used to understand the global test response, and that data will also be presented.« less

Running interfacial waves in a two-layer fluid system subject to longitudinal vibrations.

PubMed

Goldobin, D S; Pimenova, A V; Kovalevskaya, K V; Lyubimov, D V; Lyubimova, T P

2015-05-01

We study the waves at the interface between two thin horizontal layers of immiscible fluids subject to high-frequency horizontal vibrations. Previously, the variational principle for energy functional, which can be adopted for treatment of quasistationary states of free interface in fluid dynamical systems subject to vibrations, revealed the existence of standing periodic waves and solitons in this system. However, this approach does not provide regular means for dealing with evolutionary problems: neither stability problems nor ones associated with propagating waves. In this work, we rigorously derive the evolution equations for long waves in the system, which turn out to be identical to the plus (or good) Boussinesq equation. With these equations one can find all the time-independent-profile solitary waves (standing solitons are a specific case of these propagating waves), which exist below the linear instability threshold; the standing and slow solitons are always unstable while fast solitons are stable. Depending on initial perturbations, unstable solitons either grow in an explosive manner, which means layer rupture in a finite time, or falls apart into stable solitons. The results are derived within the long-wave approximation as the linear stability analysis for the flat-interface state [D.V. Lyubimov and A.A. Cherepanov, Fluid Dynamics 21, 849 (1986)] reveals the instabilities of thin layers to be long wavelength.

Nanointerface-driven reversible hydrogen storage in the nanoconfined Li-N-H system

DOE PAGES

Wood, Brandon C.; Stavila, Vitalie; Poonyayant, Natchapol; ...

2017-01-20

Internal interfaces in the Li 3N/[LiNH 2 + 2LiH] solid-state hydrogen storage system alter the hydrogenation and dehydrogenation reaction pathways upon nanosizing, suppressing undesirable intermediate phases to dramatically improve kinetics and reversibility. Finally, the key role of solid interfaces in determining thermodynamics and kinetics suggests a new paradigm for optimizing complex hydrides for solid-state hydrogen storage by engineering internal microstructure.

Dynamic forces over the interface between a seated human body and a rigid seat during vertical whole-body vibration.

PubMed

Liu, Chi; Qiu, Yi; Griffin, Michael J

2017-08-16

Biodynamic responses of the seated human body are usually measured and modelled assuming a single point of vibration excitation. With vertical vibration excitation, this study investigated how forces are distributed over the body-seat interface. Vertical and fore-and-aft forces were measured beneath the ischial tuberosities, middle thighs, and front thighs of 14 subjects sitting on a rigid flat seat in three postures with different thigh contact while exposed to random vertical vibration at three magnitudes. Measures of apparent mass were calculated from transfer functions between the vertical acceleration of the seat and the vertical or fore-and-aft forces measured at the three locations, and the sum of these forces. When sitting normally or sitting with a high footrest, vertical forces at the ischial tuberosities dominated the vertical apparent mass. With feet unsupported to give increased thigh contact, vertical forces at the front thighs were dominant around 8Hz. Around 3-7Hz, fore-and-aft forces at the middle thighs dominated the fore-and-aft cross-axis apparent mass. Around 8-10Hz, fore-and-aft forces were dominant at the ischial tuberosities with feet supported but at the front thighs with feet unsupported. All apparent masses were nonlinear: as the vibration magnitude increased the resonance frequencies decreased. With feet unsupported, the nonlinearity in the apparent mass was greater at the front thighs than at the ischial tuberosities. It is concluded that when the thighs are supported on a seat it is not appropriate to assume the body has a single point of vibration excitation. Copyright © 2017 Elsevier Ltd. All rights reserved.

An insight into intrinsic interfacial properties between Li metals and Li10GeP2S12 solid electrolytes.

PubMed

Chen, Bingbing; Ju, Jiangwei; Ma, Jun; Zhang, Jianjun; Xiao, Ruijuan; Cui, Guanglei; Chen, Liquan

2017-11-29

Density functional theory simulations and experimental studies were performed to investigate the interfacial properties, including lithium ion migration kinetics, between lithium metal anode and solid electrolyte Li 10 GeP 2 S 12 (LGPS). The LGPS[001] plane was chosen as the studied surface because the easiest Li + migration pathway is along this direction. The electronic structure of the surface states indicated that the electrochemical stability was reduced at both the PS 4 - and GeS 4 -teminated surfaces. For the interface cases, the equilibrium interfacial structures of lithium metal against the PS 4 -terminated LGPS[001] surface (Li/PS 4 -LGPS) and the GeS 4 -terminated LGPS[001] surface (Li/GeS 4 -LGPS) were revealed based on the structural relaxation and adhesion energy analysis. Solid electrolyte interphases were expected to be formed at both Li/PS 4 -LGPS and Li/GeS 4 -LGPS interfaces, resulting in an unstable state of interface and large interfacial resistance, which was verified by the EIS results of the Li/LGPS/Li cell. In addition, the simulations of the migration kinetics show that the energy barriers for Li + crossing the Li/GeS 4 -LGPS interface were relatively low compared with the Li/PS 4 -LGPS interface. This may contribute to the formation of Ge-rich phases at the Li/LGPS interface, which can tune the interfacial structures to improve the ionic conductivity for future all-solid-state batteries. This work will offer a thorough understanding of the Li/LGPS interface, including local structures, electronic states and Li + diffusion behaviors in all-solid-state batteries.

Vibrational spectroscopic study of nickel (II) formate, Ni(HCO 2) 2, and its aqueous solution

NASA Astrophysics Data System (ADS)

Edwards, H. G. M.; Knowles, A.

1992-04-01

A vibrational spectroscopic study of nickel (II) formate and its aqueous solution has been made. The vibrations characteristic of a formato—nickel complex have been assigned and it is concluded that the species Ni(HCO 2) +(HCO 2) - exists in the solid state, with monodentate ligand-to-metal bonding. The Raman spectrum of an aqueous solution of nickel (II) formate indicates that complete dissociation of the formato—nickel (II) species occurs to formate ions and nickel (II) hexa-aquo ions. Comparisons are made with other nickel (II) carboxylates.

Evaluation of reaction time performance and subjective drowsiness during whole-body vibration exposure

NASA Astrophysics Data System (ADS)

Azizan, A.; Zali, Z.; Padil, H.

2018-05-01

Despite the automotive industry’s interest in how vibration affects the level of human comfort, there is little focus on the effect of vibration on drowsiness level. Thus, this study involves eighteen healthy male participants to study the effect of exposure to vibration on the drowsiness level. Prior to the experiment, the total transmitted vibration measured at interfaces between the seat pan and seat back to the human body for each participant was modified to become 0.2 ms-2 r.m.s and 0.4 ms-2 r.m.s. During the experiment, the participants were seated and exposed to 20-minutes of Gaussian random vibration with frequency band 1-15 Hz at two level of amplitude (low vibration amplitude and medium vibration amplitude) on separate days. The level of drowsiness was measured using a PVT test prior and after exposure to the vibration while participants rated their subjective drowsiness by using the Karolinska Sleepiness Scale (KSS). The significant increase in the number of lapse and reaction time because of the exposure to vibration in both conditions provide strong evidence of drowsiness. In this regard, the medium vibration amplitude shows a more prominent effect. All participants have shown a steady increase of drowsiness level in KSS. Meanwhile, there are no significant differences found between low vibration amplitude and medium vibration amplitude in the KSS. These findings suggest that human alertness level is greatly affected by the exposure to vibration and these effects are more pronounced at higher vibration amplitude. Both findings indicate that the presence of vibration promotes drowsiness, especially at higher vibration amplitude.

Structural and vibrational spectroscopy investigation of the 5-[(diphenyl) amino] isophthalic acid molecule

NASA Astrophysics Data System (ADS)

Kurt, M.; Şaş, E. Babur; Can, M.; Okur, S.; Icli, S.; Demic, S.

2014-10-01

The molecular structure and vibrations of 5-(diphenyl) amino] isophthalic acid (DPIFA) were investigated by different spectroscopic techniques (such as infrared and Raman). FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. HOMO-LUMO analyses were performed. The theoretical calculations for the molecular structure and spectroscopic studies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. After optimizing the geometry of the molecule, vibration wavenumbers and fundamental vibrations wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra.

The investigation of contact line effect on nanosized droplet wetting behavior with solid temperature condition

NASA Astrophysics Data System (ADS)

Haegon, Lee; Joonsang, Lee

2017-11-01

In many multi-phase fluidic systems, there are essentially contact interfaces including liquid-vapor, liquid-solid, and solid-vapor phase. There is also a contact line where these three interfaces meet. The existence of these interfaces and contact lines has a considerable impact on the nanoscale droplet wetting behavior. However, recent studies have shown that Young's equation does not accurately represent this behavior at the nanoscale. It also emphasized the importance of the contact line effect.Therefore, We performed molecular dynamics simulation to imitate the behavior of nanoscale droplets with solid temperature condition. And we find the effect of solid temperature on the contact line motion. Furthermore, We figure out the effect of contact line force on the wetting behavior of droplet according to the different solid temperature condition. With solid temperature condition variation, the magnitude of contact line friction decreases significantly. We also divide contact line force by effect of bulk liquid, interfacial tension, and solid surface. This work was also supported by the National Research Foundation of Korea (NRF) Grant funded by the Korean Government (MSIP) (No. 2015R1A5A1037668) and BrainKorea21plus.

Molecular Relaxation in LiNO3-LiClO4 and Li2CO3-Li2SO4 Solid Binary Systems

NASA Astrophysics Data System (ADS)

Aliev, A. R.; Akhmedov, I. R.; Kakagasanov, M. G.; Aliev, Z. A.; Gafurov, M. M.; Amirov, A. M.

2018-06-01

The paper presents spectroscopic combinational scattering investigations of the molecular relaxation in LiNO3-LiClO4 and Li2CO3-Li2SO4 solid binary systems. It is found that the relaxation time for ν1(A) vibrations of NO3 - anion in LiNO3-LiClO4 system is lower than in LiNO3 crystal. And the relaxation time for ν1(A) vibrations of CO3 2- anion in Li2CO3-Li2SO4 system is lower than in Li2CO3 crystal. The increase in the relaxation time is explained by the additional relaxation mechanism of the excited mode of nitrate and carbon ions which is observed in these systems. This mechanism is linked to the vibrations of other anions (ClO4 - or SO4 2-) and a nucleation of the lattice phonon. Experiments show that the additional relaxation mechanism occurs due to the vibration difference which corresponds to the area of rather a high density of states of the phonon spectrum.

Modeling and dynamic properties of dual-chamber solid and liquid mixture vibration isolator

NASA Astrophysics Data System (ADS)

Li, F. S.; Chen, Q.; Zhou, J. H.

2016-07-01

The dual-chamber solid and liquid mixture (SALiM) vibration isolator, mainly proposed for vibration isolation of heavy machines with low frequency, consists of four principle parts: SALiM working media including elastic elements and incompressible oil, multi-layers bellows container, rigid reservoir and the oil tube connecting the two vessels. The isolation system under study is governed by a two-degrees-of-freedom (2-DOF) nonlinear equation including quadratic damping. Simplifying the nonlinear damping into viscous damping, the equivalent stiffness and damping model is derived from the equation for the response amplitude. Theoretical analysis and numerical simulation reveal that the isolator's stiffness and damping have multiple properties with different parameters, among which the effects of exciting frequency, vibrating amplitude, quadratic damping coefficient and equivalent stiffness of the two chambers on the isolator's dynamics are discussed in depth. Based on the boundary characteristics of stiffness and damping and the main causes for stiffness hardening effect, improvement strategies are proposed to obtain better dynamic properties. At last, experiments were implemented and the test results were generally consistent with the theoretical ones, which verified the reliability of the nonlinear dynamic model.

Fluidization and drying of biomass particles in a vibrating fluidized bed with pulsed gas flow

DOE PAGES

Jia, Dening; Cathary, Océane; Peng, Jianghong; ...

2015-10-01

Fluidization of biomass particles in the absence of inert bed materials has been tested in a pulsed fluidized bed with vibration, with the pulsation frequency ranging from 033 to 6.67 Hz. Intermittent fluidization at 033 Hz and apparently 'normal' fluidization at 6.67 Hz with regular bubble patterns were observed. Pulsation has proven to be effective in overcoming the bridging of irregular biomass particles induced by strong inter-particle forces. The vibration is only effective when the pulsation is inadequate, either at too low a frequency or too low in amplitude. We dried biomass in order to quantify the effectiveness of gasmore » pulsation for fluidized bed dryers and torrefiers in terms of gas-solid contact efficiency and heat and mass transfer rates. Furthermore, the effects of gas flow rate, bed temperature, pulsation frequency and vibration intensity on drying performance have been systematically investigated. While higher temperature and gas flow rate are favored in drying, there exists an optimal range of pulsation frequency between 0.75 Hz and 1.5 Hz where gas-solid contact is enhanced in both the constant rate drying and falling rate drying periods.« less

Theoretical and experimental study of the conformational and vibrational properties of benzoin

NASA Astrophysics Data System (ADS)

Pawelka, Zbignew; Kryachko, Eugene S.; Zeegers-Huyskens, Thérèse

2003-02-01

The conformational and vibrational properties of benzoin are theoretically studied at the B3LYP/6-31+G(d,p) computational level. Three lower energy stable structures are found on its potential energy surface. The two first structures correspond to cis- and trans-benzoin. The cis isomer, stabilized by an intramolecular OH⋯O hydrogen bond, is more favorable by 3.4 kcal mol -1 over the trans isomer. The third structure refers to the dienol tautomer ( cis-stilbendiol) which is less stable by 7.6 kcal mol -1. In carbon tetrachloride, benzoin is in the cis conformation. The calculated vibrational frequencies are compared with the experimental ones. When the ν(OH) and ν(CH) vibrations are corrected for anharmonicities, an average scaling factor of 0.980 is deduced. The IR and Raman spectra of solid benzoin are analyzed as well and discussed in terms of the structure determined by X-ray diffraction [Acta crystallogr. B 36 (1980) 2832]. The isotopic ratio ν(OH)/ ν(OD) reflects the weakness of the intramolecular hydrogen bond in solution and of the intermolecular hydrogen bond in the solid state. This weakness can be accounted for by the great departure of the hydrogen bond from linearity.

Vibration testing of the JE-M-604-4-IUE rocket motor (Thiokol P/N E 28639-03)

NASA Technical Reports Server (NTRS)

Alt, R. E.; Tosh, J. T.

1976-01-01

The NASA International Ultraviolet Explorer (IUE) rocket motor (TE-M-604-4), a solid fuel, spherical rocket motor, was vibration tested in the Impact, Vibration, and Acceleration (IVA) Test Unit of the von Karman Gas Dynamics Facility (VKF). The objective of the test program was to subject the motor to qualification levels of sinusoidal and random vibration prior to the altitude firing of the motor in the Propulsion Development Test Cell (T-3), Engine Test Facility (ETF), AEDC. The vibration testing consisted of a low level sine survey from 5 to 2,000 Hz, followed by a qualification level sine sweep and qualification level random vibration. A second low level sine survey followed the qualification level testing. This sequence of testing was accomplished in each of three orthogonal axes. No motor problems were observed due to the imposition of these dynamic environments.

Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

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

Cheng, Xiaolu; Steele, Ryan P., E-mail: ryan.steele@utah.edu

This article presents a general computational approach for efficient simulations of anharmonic vibrational spectra in chemical systems. An automated local-mode vibrational approach is presented, which borrows techniques from localized molecular orbitals in electronic structure theory. This approach generates spatially localized vibrational modes, in contrast to the delocalization exhibited by canonical normal modes. The method is rigorously tested across a series of chemical systems, ranging from small molecules to large water clusters and a protonated dipeptide. It is interfaced with exact, grid-based approaches, as well as vibrational self-consistent field methods. Most significantly, this new set of reference coordinates exhibits a well-behavedmore » spatial decay of mode couplings, which allows for a systematic, a priori truncation of mode couplings and increased computational efficiency. Convergence can typically be reached by including modes within only about 4 Å. The local nature of this truncation suggests particular promise for the ab initio simulation of anharmonic vibrational motion in large systems, where connection to experimental spectra is currently most challenging.« less

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)

Evaluation of the Perceptual Characteristics of a Force Induced by Asymmetric Vibrations.

PubMed

Tanabe, Takeshi; Yano, Hiroaki; Iwata, Hiroo

2017-08-29

This paper describes the properties of proprioceptive sensations induced by asymmetric vibration using a vibration speaker-type non-grounded haptic interface. We confirm that the vibration speaker generates a perceived force that pulls or pushes a user's hand in a particular direction when an asymmetric amplitude signal that is generated by inverting a part of a sine wave is input. In this paper, to verify the system with respect to various factors of force perception caused by asymmetric vibration, we conducted six experiments and the following results were obtained. (1) The force vector can be controlled by reversing the asymmetric waves. (2) By investigating the physical characteristics of the vibration, asymmetric vibration was confirmed. (3) The presentation of vibration in the shear direction on the finger pad is effective. (4) The point of subjective equality of the perceived force can be controlled by up to 0.43 N by changing the amplitude voltage of the input signals. (5) The minimum stimulation time required for force perception is 66.7 ms. (6) When the vibration is continuously presented for 40 to 50 s, the perceived force decreases because of adaptation. Hence, we confirmed that we can control both the direction and magnitude of the reaction force by changing the input signal of the vibration speaker.

Fully-coupled aeroelastic simulation with fluid compressibility — For application to vocal fold vibration

PubMed Central

Yang, Jubiao; Wang, Xingshi; Krane, Michael; Zhang, Lucy T.

2017-01-01

In this study, a fully-coupled fluid–structure interaction model is developed for studying dynamic interactions between compressible fluid and aeroelastic structures. The technique is built based on the modified Immersed Finite Element Method (mIFEM), a robust numerical technique to simulate fluid–structure interactions that has capabilities to simulate high Reynolds number flows and handles large density disparities between the fluid and the solid. For accurate assessment of this intricate dynamic process between compressible fluid, such as air and aeroelastic structures, we included in the model the fluid compressibility in an isentropic process and a solid contact model. The accuracy of the compressible fluid solver is verified by examining acoustic wave propagations in a closed and an open duct, respectively. The fully-coupled fluid–structure interaction model is then used to simulate and analyze vocal folds vibrations using compressible air interacting with vocal folds that are represented as layered viscoelastic structures. Using physiological geometric and parametric setup, we are able to obtain a self-sustained vocal fold vibration with a constant inflow pressure. Parametric studies are also performed to study the effects of lung pressure and vocal fold tissue stiffness in vocal folds vibrations. All the case studies produce expected airflow behavior and a sustained vibration, which provide verification and confidence in our future studies of realistic acoustical studies of the phonation process. PMID:29527067

Surface enhanced Raman spectroscopy detection of biomolecules using EBL fabricated nanostructured substrates.

PubMed

Peters, Robert F; Gutierrez-Rivera, Luis; Dew, Steven K; Stepanova, Maria

2015-03-20

Fabrication and characterization of conjugate nano-biological systems interfacing metallic nanostructures on solid supports with immobilized biomolecules is reported. The entire sequence of relevant experimental steps is described, involving the fabrication of nanostructured substrates using electron beam lithography, immobilization of biomolecules on the substrates, and their characterization utilizing surface-enhanced Raman spectroscopy (SERS). Three different designs of nano-biological systems are employed, including protein A, glucose binding protein, and a dopamine binding DNA aptamer. In the latter two cases, the binding of respective ligands, D-glucose and dopamine, is also included. The three kinds of biomolecules are immobilized on nanostructured substrates by different methods, and the results of SERS imaging are reported. The capabilities of SERS to detect vibrational modes from surface-immobilized proteins, as well as to capture the protein-ligand and aptamer-ligand binding are demonstrated. The results also illustrate the influence of the surface nanostructure geometry, biomolecules immobilization strategy, Raman activity of the molecules and presence or absence of the ligand binding on the SERS spectra acquired.

Basic principles for rational design of high-performance nanostructured silicon-based thermoelectric materials.

PubMed

Yang, Chun Cheng; Li, Sean

2011-12-23

Recently, nanostructured silicon-based thermoelectric materials have drawn great attention owing to their excellent thermoelectric performance in the temperature range around 450 °C, which is eminently applicable for concentrated solar thermal technology. In this work, a unified nanothermodynamic model is developed to investigate the predominant factors that determine the lattice thermal conductivity of nanocrystalline, nanoporous, and nanostructured bulk Si. A systematic study shows that the thermoelectric performance of these materials can be substantially enhanced by the following three basic principles: 1) artificial manipulation and optimization of roughness with surface/interface patterning/engineering; 2) grain-size reduction with innovative fabrication techniques in a controllable fashion; and 3) optimization of material parameters, such as bulk solid-vapor transition entropy, bulk vibrational entropy, dimensionality, and porosity, to decrease the lattice thermal conductivity. These principles may be used to rationally design novel nanostructured Si-based thermoelectric materials for renewable energy applications. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Lattice vibrational contribution to equation of state for tetrahedral compounds

NASA Astrophysics Data System (ADS)

Kagaya, H.-Matsuo; Kotoku, H.; Soma, T.

1989-02-01

The lattice vibrational contributions to the Helmholtz free energy and the thermal pressure of tetrahedral compounds such as GaP, InP, ZnS, ZnSe, ZnTe and CdTe are investigated from the electronic theory of solids in the dynamical treatment based on our presented binding force. The temperature dependence of Helmholtz free energy and thermal pressure from lattice vibrational term are quantitatively obtained, and vibrational contributions to free energy are small compared with the static crystal energy. The influence of the thermal pressure is important to the equation of state in high temperatures, and the reformulation of the volume scale for the pressure-volume relation is given by considering the thermal pressure.

System Developed for Real-Time Blade-Flutter Monitoring in the Wind Tunnel

NASA Technical Reports Server (NTRS)

Kurkov, Anatole P.; Dhadwal, Harbans S.; Radzikowski, mark; Strukov, Dmitri

2005-01-01

A real-time system has been developed to monitor flutter vibrations in turbomachinery. The system is designed for continuous processing of blade tip timing data at a rate of 10 MB/sec. A USB 2.0 interface provides uninterrupted real-time processing of the data, and the blade-tip arrival times are measured with a 50-MHz oscillator and a 24-bit pipelined architecture counter. The input stage includes a glitch catcher, which reduces the probability of detecting a ghost blade to negligible levels. A graphical user interface provides online interrogation of any blade tip from any light probe sensor. Alternatively, data from all blades and all sensors can be superimposed into a single composite scatter plot displaying the vibration amplitude of each blade.

Finite-deformation phase-field chemomechanics for multiphase, multicomponent solids

NASA Astrophysics Data System (ADS)

Svendsen, Bob; Shanthraj, Pratheek; Raabe, Dierk

2018-03-01

The purpose of this work is the development of a framework for the formulation of geometrically non-linear inelastic chemomechanical models for a mixture of multiple chemical components diffusing among multiple transforming solid phases. The focus here is on general model formulation. No specific model or application is pursued in this work. To this end, basic balance and constitutive relations from non-equilibrium thermodynamics and continuum mixture theory are combined with a phase-field-based description of multicomponent solid phases and their interfaces. Solid phase modeling is based in particular on a chemomechanical free energy and stress relaxation via the evolution of phase-specific concentration fields, order-parameter fields (e.g., related to chemical ordering, structural ordering, or defects), and local internal variables. At the mixture level, differences or contrasts in phase composition and phase local deformation in phase interface regions are treated as mixture internal variables. In this context, various phase interface models are considered. In the equilibrium limit, phase contrasts in composition and local deformation in the phase interface region are determined via bulk energy minimization. On the chemical side, the equilibrium limit of the current model formulation reduces to a multicomponent, multiphase, generalization of existing two-phase binary alloy interface equilibrium conditions (e.g., KKS). On the mechanical side, the equilibrium limit of one interface model considered represents a multiphase generalization of Reuss-Sachs conditions from mechanical homogenization theory. Analogously, other interface models considered represent generalizations of interface equilibrium conditions consistent with laminate and sharp-interface theory. In the last part of the work, selected existing models are formulated within the current framework as special cases and discussed in detail.

Interface shapes during vertical Bridgman growth of (Pb, Sn)Te crystals

NASA Technical Reports Server (NTRS)

Huang, YU; Debnam, William J.; Fripp, Archibald L.

1990-01-01

Melt-solid interfaces obtained during vertical Bridgman growth of (Pb, Sn)Te crystals were investigated with a quenching technique. The shapes of these interfaces, revealed by etching longitudinally cut sections, were correlated with the composition variations determined by EMPA. These experiments demonstrated that the interface shape can be changed from concave to convex by moving its location from the edge of the cold zone into the hot zone. The metallography and microsegregation near the melt-solid interface were analyzed in detail. A sharp change in composition above the interface indicated the existence of a diffusion boundary layer 40-90 microns thick. This small diffusion boundary layer is consistent with strong convective mixing in the (Pb, Sn)Te melt.

Li Distribution Heterogeneity in Solid Electrolyte Li10GeP2S12 upon Electrochemical Cycling Probed by 7Li MRI.

PubMed

Chien, Po-Hsiu; Feng, Xuyong; Tang, Mingxue; Rosenberg, Jens T; O'Neill, Sean; Zheng, Jin; Grant, Samuel C; Hu, Yan-Yan

2018-04-19

All-solid-state rechargeable batteries embody the promise for high energy density, increased stability, and improved safety. However, their success is impeded by high resistance for mass and charge transfer at electrode-electrolyte interfaces. Li deficiency has been proposed as a major culprit for interfacial resistance, yet experimental evidence is elusive due to the challenges associated with noninvasively probing the Li distribution in solid electrolytes. In this Letter, three-dimensional 7 Li magnetic resonance imaging (MRI) is employed to examine Li distribution homogeneity in solid electrolyte Li 10 GeP 2 S 12 within symmetric Li/Li 10 GeP 2 S 12 /Li batteries. 7 Li MRI and the derived histograms reveal Li depletion from the electrode-electrolyte interfaces and increased heterogeneity of Li distribution upon electrochemical cycling. Significant Li loss at interfaces is mitigated via facile modification with a poly(ethylene oxide)/bis(trifluoromethane)sulfonimide Li salt thin film. This study demonstrates a powerful tool for noninvasively monitoring the Li distribution at the interfaces and in the bulk of all-solid-state batteries as well as a convenient strategy for improving interfacial stability.

An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

NASA Astrophysics Data System (ADS)

Hiremath, Sudhir M.; Hiremath, C. S.; Khemalapure, S. S.; Patil, N. R.

2018-05-01

This paper reports the experimental and theoretical study on the structure and vibrations of 2-Methylphenyl boronic acid (2MPBA). The different spectroscopic techniques such as FT-IR (4000-400 cm-1) and FT-Raman (4000-50 cm-1) of the title molecule in the solid phase were recorded. The geometry of the molecule was fully optimized using density functional theory (DFT) (B3LYP) with 6-311++G(d, p) basis set calculations. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. Vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. The calculated wavenumbers showed the best agreement with the experimental results. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

Horizontal shear wave scattering from a nonwelded interface observed by magnetic resonance elastography

NASA Astrophysics Data System (ADS)

Papazoglou, S.; Hamhaber, U.; Braun, J.; Sack, I.

2007-02-01

A method based on magnetic resonance elastography is presented that allows measuring the weldedness of interfaces between soft tissue layers. The technique exploits the dependence of shear wave scattering at elastic interfaces on the frequency of vibration. Experiments were performed on gel phantoms including differently welded interfaces. Plane wave excitation parallel to the planar interface with corresponding motion sensitization enabled the observation of only shear-horizontal (SH) wave scattering. Spatio-temporal filtering was applied to calculate scattering coefficients from the amplitudes of the incident, transmitted and reflected SH-waves in the vicinity of the interface. The results illustrate that acoustic wave scattering in soft tissues is largely dependent on the connectivity of interfaces, which is potentially interesting for imaging tissue mechanics in medicine and biology.

Density functional theory in the solid state

PubMed Central

Hasnip, Philip J.; Refson, Keith; Probert, Matt I. J.; Yates, Jonathan R.; Clark, Stewart J.; Pickard, Chris J.

2014-01-01

Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the long-standing difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition. We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program. PMID:24516184

Wide-field Imaging System and Rapid Direction of Optical Zoom (WOZ)

DTIC Science & Technology

2010-09-25

commercial software packages: SolidWorks, COMSOL Multiphysics, and ZEMAX optical design. SolidWorks is a computer aided design package, which as a live...interface to COMSOL. COMSOL is a finite element analysis/partial differential equation solver. ZEMAX is an optical design package. Both COMSOL and... ZEMAX have live interfaces to MatLab. Our initial investigations have enabled a model in SolidWorks to be updated in COMSOL, an FEA calculation

ECLSS evolution: Advanced instrumentation interface requirements. Volume 3: Appendix C

NASA Technical Reports Server (NTRS)

1991-01-01

An Advanced ECLSS (Environmental Control and Life Support System) Technology Interfaces Database was developed primarily to provide ECLSS analysts with a centralized and portable source of ECLSS technologies interface requirements data. The database contains 20 technologies which were previously identified in the MDSSC ECLSS Technologies database. The primary interfaces of interest in this database are fluid, electrical, data/control interfaces, and resupply requirements. Each record contains fields describing the function and operation of the technology. Fields include: an interface diagram, description applicable design points and operating ranges, and an explaination of data, as required. A complete set of data was entered for six of the twenty components including Solid Amine Water Desorbed (SAWD), Thermoelectric Integrated Membrane Evaporation System (TIMES), Electrochemical Carbon Dioxide Concentrator (EDC), Solid Polymer Electrolysis (SPE), Static Feed Electrolysis (SFE), and BOSCH. Additional data was collected for Reverse Osmosis Water Reclaimation-Potable (ROWRP), Reverse Osmosis Water Reclaimation-Hygiene (ROWRH), Static Feed Solid Polymer Electrolyte (SFSPE), Trace Contaminant Control System (TCCS), and Multifiltration Water Reclamation - Hygiene (MFWRH). A summary of the database contents is presented in this report.

Effect of a Nonplanar Melt-Solid Interface On Lateral Compositional Distribution During Unidirectional Solidification of a Binary Alloy with a Constant Growth Velocity V. Pt. 1; Theory

NASA Technical Reports Server (NTRS)

Wang, Jai-Ching; Watring, D.; Lehoczky. S. L.; Su, C. H.; Gillies, D.; Szofran, F.; Sha, Y. G.; Sha, Y. G.

1999-01-01

Infrared detected materials, such as Hg(1-x)Cd(x)Te, Hg(1-x)Zn(x)Te have energy gaps almost linearly proportional to their composition. Due to the wide separation of liquidus and solidus curves of their phase diagram, there are compositional segregation in both of the axial and radial directions of these crystals grown in the Bridgman system unidirectionally with constant growth rate. It is important to understand the mechanisms, which affect lateral segregation such that large radially uniform composition crystal can be produced. Following Coriel, etc's treatment, we have developed a theory to study the effect of a curved melt-solid interface shape on lateral composition distribution. The model is considered to be a cylindrical system with azimuthal symmetry and a curved melt-solid interface shape which can be expressed as a linear combination of a series of Bessell's functions. The results show that melt-solid interface shape has a dominant effect on the lateral composition distribution of these systems. For small values of beta, the solute concentration at the melt-solid interface scales linearly with interface shape with a proportional constant of the produce of beta and (1 -k), where beta = VR/D, with V as growth velocity, R as the sample radius, D as the diffusion constant and k as the distribution constant. A detailed theory will be presented. A computer code has been developed and simulations have been performed and compared with experimental results. These will be published in another paper.

Effect of a Nonplanar Melt-Solid Interface on Lateral Compositional Distribution during Unidirectional Solidification of a Binary Alloy with a Constant Growth Velocity V. Part 1; Theory

NASA Technical Reports Server (NTRS)

Wang, Jai-Ching; Watring, Dale A.; Lehoczky, Sandor L.; Su, Ching-Hua; Gillies, Don; Szofran, Frank

1999-01-01

Infrared detector materials, such as Hg(1-x)Cd(x)Te, Hg(1-x)Zn(x)Te have energy gaps almost linearly proportional to its composition. Due to the wide separation of liquidus and solidus curves of their phase diagram, there are compositional segregations in both of axial and radial directions of these crystals grown in the Bridgman system unidirectionally with constant growth rate. It is important to understand the mechanisms which affect lateral segregation such that large uniform radial composition crystal is possible. Following Coriell, etc's treatment, we have developed a theory to study the effect of a curved melt-solid interface shape on the lateral composition distribution. The system is considered to be cylindrical system with azimuthal symmetric with a curved melt-solid interface shape which can be expressed as a linear combination of a series of Bessell's functions. The results show that melt-solid interface shape has a dominate effect on lateral composition distribution of these systems. For small values of b, the solute concentration at the melt-solid interface scales linearly with interface shape with a proportional constant of the product of b and (1 - k), where b = VR/D, with V as growth velocity, R as sample radius, D as diffusion constant and k as distribution constant. A detailed theory will be presented. A computer code has been developed and simulations have been performed and compared with experimental results. These will be published in another paper.

Tuning Interfacial Properties and Processes by Controlling the Rheology and Structure of Poly( N-isopropylacrylamide) Particles at Air/Water Interfaces.

PubMed

Maestro, Armando; Jones, Daniel; Sánchez de Rojas Candela, Carmen; Guzman, Eduardo; Duits, Michel H G; Cicuta, Pietro

2018-06-05

By combining controlled experiments on single interfaces with measurements on solitary bubbles and liquid foams, we show that poly( N-isopropylacrylamide) (PNIPAM) microgels assembled at air/water interfaces exhibit a solid to liquid transition changing the temperature, and that this is associated with the change in the interfacial microstructure of the PNIPAM particles around their volume phase transition temperature. We show that the solid behaves as a soft 2D colloidal glass, and that the existence of this solid/liquid transition offers an ideal platform to tune the permeability of air bubbles covered by PNIPAM and to control macroscopic foam properties such as drainage, stability, and foamability. PNIPAM particles on fluid interfaces allow new tunable materials, for example foam structures with variable mechanical properties upon small temperature changes.

A computationally efficient software application for calculating vibration from underground railways

NASA Astrophysics Data System (ADS)

Hussein, M. F. M.; Hunt, H. E. M.

2009-08-01

The PiP model is a software application with a user-friendly interface for calculating vibration from underground railways. This paper reports about the software with a focus on its latest version and the plans for future developments. The software calculates the Power Spectral Density of vibration due to a moving train on floating-slab track with track irregularity described by typical values of spectra for tracks with good, average and bad conditions. The latest version accounts for a tunnel embedded in a half space by employing a toolbox developed at K.U. Leuven which calculates Green's functions for a multi-layered half-space.

Parametric Excitation of Marangoni Instability in a Heated Thin Layer Covered by Insoluble Surfactant

NASA Astrophysics Data System (ADS)

Mikishev, Alexander B.; Nepomnyashchy, Alexander A.

2018-05-01

The paper presents the analysis of the impact of vertical periodic vibrations on the long-wavelength Marangoni instability in a liquid layer with poorly conducting boundaries in the presence of insoluble surfactant on the deformable gas-liquid interface. The layer is subject to a uniform transverse temperature gradient. Linear stability analysis is performed in order to find critical values of Marangoni numbers for both monotonic and oscillatory instability modes. Longwave asymptotic expansions are used. At the leading order, the critical values are independent on vibration parameters; at the next order of approximation we obtained the rise of stability thresholds due to vibration.

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, crawl out of the Vehicle Assembly Building (VAB) in support of the second engineering analysis vibration test on the crawler and MLP. In the background is another MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, crawl out of the Vehicle Assembly Building (VAB) in support of the second engineering analysis vibration test on the crawler and MLP. In the background is another MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - The crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, away from the Vehicle Assembly Building (VAB) in support of engineering analysis vibration tests on the crawler and MLP. On either side of the boosters on the horizon can be seen the two launch pads. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - The crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, away from the Vehicle Assembly Building (VAB) in support of engineering analysis vibration tests on the crawler and MLP. On either side of the boosters on the horizon can be seen the two launch pads. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - A Kennedy Space Center technician monitors the performance of a crawler-transporter as it moves Mobile Launcher Platform (MLP) number 3, with a set of twin solid rocket boosters bolted atop, to the intersection in the crawlerway during the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A, and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - A Kennedy Space Center technician monitors the performance of a crawler-transporter as it moves Mobile Launcher Platform (MLP) number 3, with a set of twin solid rocket boosters bolted atop, to the intersection in the crawlerway during the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A, and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters bolted to it, atop the crawler-transporter, inches along the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. The MLP is viewed from the KSC News Center across the turn basin. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters bolted to it, atop the crawler-transporter, inches along the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. The MLP is viewed from the KSC News Center across the turn basin. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - A Kennedy Space Center technician walks towards the intersection of the crawlerway beside a crawler-transporter moving Mobile Launcher Platform (MLP) number 3, with a set of twin solid rocket boosters bolted atop, during the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A, and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - A Kennedy Space Center technician walks towards the intersection of the crawlerway beside a crawler-transporter moving Mobile Launcher Platform (MLP) number 3, with a set of twin solid rocket boosters bolted atop, during the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A, and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, inch along the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A (on the horizon at right; Pad 39B is at far left), and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, inch along the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A (on the horizon at right; Pad 39B is at far left), and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

Simulation of vibrational dephasing of I(2) in solid Kr using the semiclassical Liouville method.

PubMed

Riga, Jeanne M; Fredj, Erick; Martens, Craig C

2006-02-14

In this paper, we present simulations of the decay of quantum coherence between vibrational states of I(2) in its ground (X) electronic state embedded in a cryogenic Kr matrix. We employ a numerical method based on the semiclassical limit of the quantum Liouville equation, which allows the simulation of the evolution and decay of quantum vibrational coherence using classical trajectories and ensemble averaging. The vibrational level-dependent interaction of the I(2)(X) oscillator with the rare-gas environment is modeled using a recently developed method for constructing state-dependent many-body potentials for quantum vibrations in a many-body classical environment [J. M. Riga, E. Fredj, and C. C. Martens, J. Chem. Phys. 122, 174107 (2005)]. The vibrational dephasing rates gamma(0n) for coherences prepared between the ground vibrational state mid R:0 and excited vibrational state mid R:n are calculated as a function of n and lattice temperature T. Excellent agreement with recent experiments performed by Karavitis et al. [Phys. Chem. Chem. Phys. 7, 791 (2005)] is obtained.

Solid-solid phase transformation via internal stress-induced virtual melting, significantly below the melting temperature. Application to HMX energetic crystal.

PubMed

Levitas, Valery I; Henson, Bryan F; Smilowitz, Laura B; Asay, Blaine W

2006-05-25

We theoretically predict a new phenomenon, namely, that a solid-solid phase transformation (PT) with a large transformation strain can occur via internal stress-induced virtual melting along the interface at temperatures significantly (more than 100 K) below the melting temperature. We show that the energy of elastic stresses, induced by transformation strain, increases the driving force for melting and reduces the melting temperature. Immediately after melting, stresses relax and the unstable melt solidifies. Fast solidification in a thin layer leads to nanoscale cracking which does not affect the thermodynamics or kinetics of the solid-solid transformation. Thus, virtual melting represents a new mechanism of solid-solid PT, stress relaxation, and loss of coherence at a moving solid-solid interface. It also removes the athermal interface friction and deletes the thermomechanical memory of preceding cycles of the direct-reverse transformation. It is also found that nonhydrostatic compressive internal stresses promote melting in contrast to hydrostatic pressure. Sixteen theoretical predictions are in qualitative and quantitative agreement with experiments conducted on the PTs in the energetic crystal HMX. In particular, (a) the energy of internal stresses is sufficient to reduce the melting temperature from 551 to 430 K for the delta phase during the beta --> delta PT and from 520 to 400 K for the beta phase during the delta --> beta PT; (b) predicted activation energies for direct and reverse PTs coincide with corresponding melting energies of the beta and delta phases and with the experimental values; (c) the temperature dependence of the rate constant is determined by the heat of fusion, for both direct and reverse PTs; results b and c are obtained both for overall kinetics and for interface propagation; (d) considerable nanocracking, homogeneously distributed in the transformed material, accompanies the PT, as predicted by theory; (e) the nanocracking does not change the PT thermodynamics or kinetics appreciably for the first and the second PT beta <--> delta cycles, as predicted by theory; (f) beta <--> delta PTs start at a very small driving force (in contrast to all known solid-solid transformations with large transformation strain), that is, elastic energy and athermal interface friction must be negligible; (g) beta --> alpha and alpha --> beta PTs, which are thermodynamically possible in the temperature range 382.4 < theta < 430 K and below 382.4 K, respectively, do not occur.

Contributions to the study of inductive transducers for measuring the amplitude of vibrations in solid media

NASA Technical Reports Server (NTRS)

Dragan, O.; Galan, N.; Sirbu, A.; Ghita, C.

1974-01-01

The design and construction of inductive transducers for measuring the vibrations in metal bars at ultrasonic frequencies are discussed. Illustrations of the inductive transducers are provided. The quantitative relations that are useful in designing the transducers are analyzed. Mathematical models are developed to substantiate the theoretical considerations. Results obtained with laboratory equipment in testing specified metal samples are included.

Diffuse interface immersed boundary method for multi-fluid flows with arbitrarily moving rigid bodies

NASA Astrophysics Data System (ADS)

Patel, Jitendra Kumar; Natarajan, Ganesh

2018-05-01

We present an interpolation-free diffuse interface immersed boundary method for multiphase flows with moving bodies. A single fluid formalism using the volume-of-fluid approach is adopted to handle multiple immiscible fluids which are distinguished using the volume fractions, while the rigid bodies are tracked using an analogous volume-of-solid approach that solves for the solid fractions. The solution to the fluid flow equations are carried out using a finite volume-immersed boundary method, with the latter based on a diffuse interface philosophy. In the present work, we assume that the solids are filled with a "virtual" fluid with density and viscosity equal to the largest among all fluids in the domain. The solids are assumed to be rigid and their motion is solved using Newton's second law of motion. The immersed boundary methodology constructs a modified momentum equation that reduces to the Navier-Stokes equations in the fully fluid region and recovers the no-slip boundary condition inside the solids. An implicit incremental fractional-step methodology in conjunction with a novel hybrid staggered/non-staggered approach is employed, wherein a single equation for normal momentum at the cell faces is solved everywhere in the domain, independent of the number of spatial dimensions. The scalars are all solved for at the cell centres, with the transport equations for solid and fluid volume fractions solved using a high-resolution scheme. The pressure is determined everywhere in the domain (including inside the solids) using a variable coefficient Poisson equation. The solution to momentum, pressure, solid and fluid volume fraction equations everywhere in the domain circumvents the issue of pressure and velocity interpolation, which is a source of spurious oscillations in sharp interface immersed boundary methods. A well-balanced algorithm with consistent mass/momentum transport ensures robust simulations of high density ratio flows with strong body forces. The proposed diffuse interface immersed boundary method is shown to be discretely mass-preserving while being temporally second-order accurate and exhibits nominal second-order accuracy in space. We examine the efficacy of the proposed approach through extensive numerical experiments involving one or more fluids and solids, that include two-particle sedimentation in homogeneous and stratified environment. The results from the numerical simulations show that the proposed methodology results in reduced spurious force oscillations in case of moving bodies while accurately resolving complex flow phenomena in multiphase flows with moving solids. These studies demonstrate that the proposed diffuse interface immersed boundary method, which could be related to a class of penalisation approaches, is a robust and promising alternative to computationally expensive conformal moving mesh algorithms as well as the class of sharp interface immersed boundary methods for multibody problems in multi-phase flows.

Comparison of vibrations of a combination of solid-rocket launch vehicle and payload during a ground firing and launching

NASA Technical Reports Server (NTRS)

Schoenster, J. A.; Pierce, H. B.

1975-01-01

The results of a study into the environmental vibrations of a payload mounted on the Nike rocket launch vehicle were presented. Data were obtained during the flight acceptance test of the payload, the firing of the total vehicle in a special test stand, and the powered and unpowered flights of the vehicle. The vibrational response of the structure was measured. Data were also obtained on the fluctuating pressure on the outside surface of the vehicle and inside the forward and after ends of the rocket chamber. A comparison of the data from the three test conditions indicated that external pressure fluctuations were the major source of vibrations in the payload area, and pressure fluctuations within the rocket motor were the major source of vibrations contiguous to the payload area.

Acoustic resonance spectroscopy (ARS): ARS300 operations manual, software version 2.01

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

NONE

Acoustic Resonance Spectroscopy (ARS) is a nondestructive evaluation technology developed at the Los Alamos National Laboratory. The ARS technique is a fast, safe, and nonintrusive technique that is particularly useful when a large number of objects need to be tested. Any physical object, whether solid, hollow, or fluid filled, has many modes of vibration. These modes of vibration, commonly referred to as the natural resonant modes or resonant frequencies, are determined by the object`s shape, size, and physical properties, such as elastic moduli, speed of sound, and density. If the object is mechanically excited at frequencies corresponding to its characteristicmore » natural vibrational modes, a resonance effect can be observed when small excitation energies produce large amplitude vibrations in the object. At other excitation frequencies, i.e., vibrational response of the object is minimal.« less

Role of adsorption in liquid lubrication

NASA Technical Reports Server (NTRS)

Groszek, A. J.

1973-01-01

Changes at solid-liquid interfaces caused by adsorption from solution are discussed paying attention to the following aspects: (1) stability of adsorbed films and the structure of metal-additive-film-liquid interface and effect of adsorbate orientation. (2) chemical versus physical adsorption, (3) heat of adsorption, (4) adsorption of additives, (5) activated adsorption, effect of activating adsorbates, (6) displacement phenomena at solid-liquid interfaces, (7) competition of antiwear additives, their solvents, and water, (8) effect of adsorption on the orientation of liquid in the interfacial region, and (9) relation between the chemical nature of solid surfaces and their interaction with liquid lubricants. The relevance of the above adsorption phenomena to lubrication is discussed, referring where possible to specific examples.

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

NASA Technical Reports Server (NTRS)

Lan, C. W.; Kou, Sindo

1990-01-01

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

Vertically Aligned and Continuous Nanoscale Ceramic-Polymer Interfaces in Composite Solid Polymer Electrolytes for Enhanced Ionic Conductivity.

PubMed

Zhang, Xiaokun; Xie, Jin; Shi, Feifei; Lin, Dingchang; Liu, Yayuan; Liu, Wei; Pei, Allen; Gong, Yongji; Wang, Hongxia; Liu, Kai; Xiang, Yong; Cui, Yi

2018-06-13

Among all solid electrolytes, composite solid polymer electrolytes, comprised of polymer matrix and ceramic fillers, garner great interest due to the enhancement of ionic conductivity and mechanical properties derived from ceramic-polymer interactions. Here, we report a composite electrolyte with densely packed, vertically aligned, and continuous nanoscale ceramic-polymer interfaces, using surface-modified anodized aluminum oxide as the ceramic scaffold and poly(ethylene oxide) as the polymer matrix. The fast Li + transport along the ceramic-polymer interfaces was proven experimentally for the first time, and an interfacial ionic conductivity higher than 10 -3 S/cm at 0 °C was predicted. The presented composite solid electrolyte achieved an ionic conductivity as high as 5.82 × 10 -4 S/cm at the electrode level. The vertically aligned interfacial structure in the composite electrolytes enables the viable application of the composite solid electrolyte with superior ionic conductivity and high hardness, allowing Li-Li cells to be cycled at a small polarization without Li dendrite penetration.

Analytical solution for the transient wave propagation of a buried cylindrical P-wave line source in a semi-infinite elastic medium with a fluid surface layer

NASA Astrophysics Data System (ADS)

Shan, Zhendong; Ling, Daosheng

2018-02-01

This article develops an analytical solution for the transient wave propagation of a cylindrical P-wave line source in a semi-infinite elastic solid with a fluid layer. The analytical solution is presented in a simple closed form in which each term represents a transient physical wave. The Scholte equation is derived, through which the Scholte wave velocity can be determined. The Scholte wave is the wave that propagates along the interface between the fluid and solid. To develop the analytical solution, the wave fields in the fluid and solid are defined, their analytical solutions in the Laplace domain are derived using the boundary and interface conditions, and the solutions are then decomposed into series form according to the power series expansion method. Each item of the series solution has a clear physical meaning and represents a transient wave path. Finally, by applying Cagniard's method and the convolution theorem, the analytical solutions are transformed into the time domain. Numerical examples are provided to illustrate some interesting features in the fluid layer, the interface and the semi-infinite solid. When the P-wave velocity in the fluid is higher than that in the solid, two head waves in the solid, one head wave in the fluid and a Scholte wave at the interface are observed for the cylindrical P-wave line source.

Solid-support immobilization of a "swing" fusion protein for enhanced glucose oxidase catalytic activity.

PubMed

Takatsuji, Yoshiyuki; Yamasaki, Ryota; Iwanaga, Atsushi; Lienemann, Michael; Linder, Markus B; Haruyama, Tetsuya

2013-12-01

The strategic surface immobilization of a protein can add new functionality to a solid substrate; however, protein activity, e.g., enzymatic activity, can be drastically decreased on immobilization onto a solid surface. The concept of a designed and optimized "molecular interface" is herein introduced in order to address this problem. In this study, molecular interface was designed and constructed with the aim of attaining high enzymatic activity of a solid-surface-immobilized a using the hydrophobin HFBI protein in conjunction with a fusion protein of HFBI attached to glucose oxidase (GOx). The ability of HFBI to form a self-organized membrane on a solid surface in addition to its adhesion properties makes it an ideal candidate for immobilization. The developed fusion protein was also able to form an organized membrane, and its structure and immobilized state on a solid surface were investigated using QCM-D measurements. This method of immobilization showed retention of high enzymatic activity and the ability to control the density of the immobilized enzyme. In this study, we demonstrated the importance of the design and construction of molecular interface for numerous purposes. This method of protein immobilization could be utilized for preparation of high throughput products requiring structurally ordered molecular interfaces, in addition to many other applications. Copyright © 2013 The Authors. Published by Elsevier B.V. All rights reserved.

Molecular level studies on interfacial hydration of zwitterionic and other antifouling polymers in situ.

PubMed

Leng, Chuan; Sun, Shuwen; Zhang, Kexin; Jiang, Shaoyi; Chen, Zhan

2016-08-01

Antifouling polymers have wide applications in biomedical engineering and marine industry. Recently, zwitterionic materials have been reported as promising candidates for antifouling applications, while strong hydration is believed to be the key antifouling mechanism. Zwitterionic materials can be designed with various molecular structures, which affect their hydration and antifouling performance. Although strong hydration has been proposed to occur at the material surfaces, probing the solid material/water interfaces is challenging with traditional analytical techniques. Here in this review, we will review our studies on surface hydration of zwitterionic materials and other antifouling materials by using sum frequency generation (SFG) vibrational spectroscopy, which provides molecular understanding of the water structures at various material surfaces. The materials studied include zwitterionic polymer brushes with different molecular structures, amphiphilic polymers with zwitterionic groups, uncharged hydrophilic polymer brushes, amphiphilic polypeptoids, and widely used antifouling material poly(ethylene glycol). We will compare the differences among zwitterionic materials with various molecular structures as well as the differences between antifouling materials and fouling surfaces of control samples. We will also discuss the effects of pH and biological molecules like proteins on the surface hydration of the zwitterionic materials. Using SFG spectroscopy, we have measured the hydration layers of antifouling materials and found that strong hydrogen bonds are key to the formation of strong hydration layers preventing protein fouling at the polymer interfaces. Antifouling polymers have wide applications in biomedical engineering and marine industry. Recently, zwitterionic materials have been reported as promising candidates for antifouling applications, while strong hydration is believed to be the key antifouling mechanism. However, zwitterionic materials can be designed with various molecular structures, which affect their hydration and antifouling performance. Moreover, although strong hydration has been proposed to occur at the material surfaces, probing the solid material/water interfaces is challenging with traditional analytical techniques. Here in this manuscript, we will review our studies on surface hydration of zwitterionic materials and other antifouling materials by using sum frequency generation (SFG) vibrational spectroscopy, which provides molecular understanding of the water structures at various material surfaces. The materials studied include zwitterionic polymer brushes with different molecular structures, amphiphilic polymers with zwitterionic groups, uncharged hydrophilic polymer brushes, amphiphilic polypeptoids, and widely used antifouling material poly(ethylene glycol). We will compare the differences among zwitterionic materials with various molecular structures as well as the differences between antifouling materials and fouling surfaces of control samples. We will also discuss the effects of pH and biological molecules like proteins on the surface hydration of the zwitterionic materials. All the SFG results indicate that strongly hydrogen-bonded water at the materials' surfaces (strong surface hydration) is closely correlated to the good antifouling properties of the materials. This review will be widely interested by readers of Acta Biomaterialia and will impact many different research fields in chemistry, materials, engineering, and beyond. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Physics of direct-contact ultrasonic cloth drying process

DOE PAGES

Peng, Chang; Ravi, Saitej; Patel, Viral K.; ...

2017-02-27

Existing methods of drying fabrics involve energy-intensive thermal evaporation of moisture from clothes. Drying fabrics using high-frequency vibrations of piezoelectric transducers can substantially reduce drying time and energy consumption. In this method, vibrational energy generates instability on the liquid-air interface and mechanically ejects water from a wet fabric. For the first time, the physics of the ultrasonic fabric drying process in direct-contact mode is studied. The kinematic and thermal responses of water droplets and fabrics on piezoelectric crystal transducers and metal mesh–based transducers are studied. The results suggest that on piezoelectric crystal transducers, the response of a droplet subjected tomore » ultrasonic excitation is dictated by the relative magnitude of the surface tension and the ultrasonic excitation forces. The drying process for a fabric on the studied transducers consists of two regimes—vibrational and thermal. When the water content is high, the vibrational forces can eject bulk water rapidly. But the more strongly bound water within the smaller fabric pores evaporates by the thermal energy generated as a result of the viscous losses. Our study finds that a metal mesh–based transducer is more suitable for dewatering fabrics, as it facilitates the ejection of water from the fabric–transducer interface to the opposite side of the mesh. A demonstration unit developed consumes 10–20% of the water latent heat energy at water contents greater than 20%.« less

Physics of direct-contact ultrasonic cloth drying process

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

Peng, Chang; Ravi, Saitej; Patel, Viral K.

Existing methods of drying fabrics involve energy-intensive thermal evaporation of moisture from clothes. Drying fabrics using high-frequency vibrations of piezoelectric transducers can substantially reduce drying time and energy consumption. In this method, vibrational energy generates instability on the liquid-air interface and mechanically ejects water from a wet fabric. For the first time, the physics of the ultrasonic fabric drying process in direct-contact mode is studied. The kinematic and thermal responses of water droplets and fabrics on piezoelectric crystal transducers and metal mesh–based transducers are studied. The results suggest that on piezoelectric crystal transducers, the response of a droplet subjected tomore » ultrasonic excitation is dictated by the relative magnitude of the surface tension and the ultrasonic excitation forces. The drying process for a fabric on the studied transducers consists of two regimes—vibrational and thermal. When the water content is high, the vibrational forces can eject bulk water rapidly. But the more strongly bound water within the smaller fabric pores evaporates by the thermal energy generated as a result of the viscous losses. Our study finds that a metal mesh–based transducer is more suitable for dewatering fabrics, as it facilitates the ejection of water from the fabric–transducer interface to the opposite side of the mesh. A demonstration unit developed consumes 10–20% of the water latent heat energy at water contents greater than 20%.« less

Effect of toughened epoxy resin on partial discharge at solid-solid interface

NASA Astrophysics Data System (ADS)

Li, Manping; Wu, Kai; Zhang, Zhao; Cheng, Yonghong

2017-02-01

A series of solid-solid interfaces, consisting of ceramic-epoxy resin interface samples with a tip-plate electrode, were investigated by performing partial discharge tests and real-time electrical tree observations. A toughening agent was added to the epoxy resin at different ratios for comparison. The impact strength, differential scanning calorimetry (DSC) and dielectric properties of the cured compositions and ceramic were tested. The electric field strength at the tip was calculated based on Maxwell’s theory. The test results show that the addition of a toughener can improve the impact strength of epoxy resin but it decreases the partial discharge inception voltage (PDIV) of the interface sample. At the same time, toughening leads to complex branches of the electrical tree. The simulation result suggests that this reduction of the PDIV cannot be explained by a change of permittivity due to the addition of a toughening agent. The microstructural change caused by toughening was considered to be the key factor for lower PDIV and complex electrical tree branches. Supported by China Academy of Engineering Physics (Project 2014B05005).

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

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

Gittleson, Forrest S.; El Gabaly, Farid

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

Effects of experimentally measured pressure oscillations on the vibration of a solid rocket motor

NASA Technical Reports Server (NTRS)

Schoenster, J. A.; Pierce, H. B.

1972-01-01

Results are presented of firing a Nike rocket against a backstop for the purpose of obtaining pressure fluctuations in the rocket case and determining their relationship to structural vibrations of the case. Special care was required to obtain these pressure fluctuations because of the much higher static pressure generated in the rocket. Very small pressure fluctuations within the rocket case can cause significant vibration levels. A previously observed high frequency was shown to decrease with time before completely disappearing at about 1 second of burning time. The vibration of the case itself is probably related to the longitudinal structural modes at frequencies below 500 Hz and is dependent on local structural conditions at frequencies above this value.

In Situ Monitoring of Chemical Reactions at a Solid-Water Interface by Femtosecond Acoustics.

PubMed

Shen, Chih-Chiang; Weng, Meng-Yu; Sheu, Jinn-Kong; Yao, Yi-Ting; Sun, Chi-Kuang

2017-11-02

Chemical reactions at a solid-liquid interface are of fundamental importance. Interfacial chemical reactions occur not only at the very interface but also in the subsurface area, while existing monitoring techniques either provide limited spatial resolution or are applicable only for the outmost atomic layer. Here, with the aid of the time-domain analysis with femtosecond acoustics, we demonstrate a subatomic-level-resolution technique to longitudinally monitor chemical reactions at solid-water interfaces, capable of in situ monitoring even the subsurface area under atmospheric conditions. Our work was proven by monitoring the already-known anode oxidation process occurring during photoelectrochemical water splitting. Furthermore, whenever the oxide layer thickness equals an integer  number of the effective atomic layer thickness, the measured acoustic echo will show higher signal-to-noise ratios with reduced speckle noise, indicating the quantum-like behavior of this coherent-phonon-based technique.

Processing eutectics in space

NASA Technical Reports Server (NTRS)

Douglas, F. C.; Galasso, F. S.

1974-01-01

Experimental work is reported which was directed toward obtaining interface shape control while a numerical thermal analysis program was being made operational. An experimental system was developed in which the solid-liquid interface in a directionally solidified aluminum-nickel eutectic could be made either concave to the melt or convex to the melt. This experimental system provides control over the solid-liquid interface shape and can be used to study the effect of such control on the microstructure. The SINDA thermal analysis program, obtained from Marshall Space Flight Center, was used to evaluate experimental directional solidification systems for the aluminum-nickel and the aluminum-copper eutectics. This program was applied to a three-dimensional ingot, and was used to calculate the thermal profiles in axisymmetric heat flow. The results show that solid-liquid interface shape control can be attained with physically realizable thermal configurations and the magnitudes of the required thermal inputs were indicated.

Contribution to study of interfaces instabilities in plane, cylindrical and spherical geometry

NASA Astrophysics Data System (ADS)

Toque, Nathalie

1996-12-01

This thesis proposes several experiments of hydrodynamical instabilities which are studied, numerically and theoretically. The experiments are in plane and cylindrical geometry. Their X-ray radiographies show the evolution of an interface between two solid media crossed by a detonation wave. These materials are initially solid. They become liquide under shock wave or stay between two phases, solid and liquid. The numerical study aims at simulating with the codes EAD and Ouranos, the interfaces instabilities which appear in the experiments. The experimental radiographies and the numerical pictures are in quite good agreement. The theoretical study suggests to modelise a spatio-temporal part of the experiments to obtain the quantitative development of perturbations at the interfaces and in the flows. The models are linear and in plane, cylindrical and spherical geometry. They preceed the inoming study of transition between linear and non linear development of instabilities in multifluids flows crossed by shock waves.

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

Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups.

PubMed

Tetsassi Feugmo, Conrard Giresse; Liégeois, Vincent; Champagne, Benoît

2017-11-15

The first vibrational sum frequency generation (SFG) spectra based on molecular properties calculated at the coupled cluster singles and doubles (CCSD) level of approximation have been simulated for interfacial model alkyl chains, providing benchmark data for comparisons with approximate methods, including density functional theory (DFT). The approach proceeds in three steps. In the first two steps, the molecular spectral properties are determined: the vibrational normal modes and frequencies and then the derivatives of the dipole moment and of the polarizability with respect to the normal coordinates. These derivatives are evaluated with a numerical differentiation approach, of which the accuracy was monitored using Romberg's procedure. Then, in the last step, a three-layer model is employed to evaluate the macroscopic second-order nonlinear optical responses and thereby the simulated SFG spectra of the alkyl interface. Results emphasize the following facts: (i) the dipole and polarizability derivatives calculated at the DFT level with the B3LYP exchange-correlation functional can differ, with respect to CCSD, by as much as ±10 to 20% and ±20 to 50% for the CH 3 and CH 2 vibrations, respectively; (ii) these differences are enhanced when considering the SFG intensities as well as their variations as a function of the experimental configuration (ppp versus ssp) and as a function of the tilt and rotation angles, defining the orientation of the alkyl chain at the interface; (iii) these differences originate from both the vibrational normal coordinates and the Cartesian derivatives of the dipole moment and polarizability; (iv) freezing the successive fragments of the alkyl chain strongly modifies the SFG spectrum and enables highlighting the delocalization effects between the terminal CH 3 group and its neighboring CH 2 units; and finally (v) going from the free chain to the free methyl model, and further to C 3v constraints on leads to large variations of two ratios that are frequently used to probe the molecular orientation at the interface, the (r + r)/r + ratio for both antisymmetric and symmetric CH 3 vibrations and the I ppp /I ssp ratio.

Prediction of Spacecraft Vibration using Acceleration and Force Envelopes

NASA Technical Reports Server (NTRS)

Gordon, Scott; Kaufman, Daniel; Kern, Dennis; Scharton, Terry

2009-01-01

The base forces in the GLAST X- and Z-axis sine vibration tests were similar to those derived using generic inputs (from users guide and handbook), but the base forces in the sine test were generally greater than the flight data. Basedrive analyses using envelopes of flight acceleration data provided more accurate predictions of the base force than generic inputs, and as expected, using envelopes of both the flight acceleration and force provided even more accurate predictions The GLAST spacecraft interface accelerations and forces measured during the MECO transient were relatively low in the 60 to 150 Hz regime. One may expect the flight forces measured at the base of various spacecraft to be more dependent on the mass, frequencies, etc. of the spacecraft than are the corresponding interface acceleration data, which may depend more on the launch vehicle configuration.

The interface of SrTiO3 and H2O from density functional theory molecular dynamics

PubMed Central

Spijker, P.; Foster, A. S.

2016-01-01

We use dispersion-corrected density functional theory molecular dynamics simulations to predict the ionic, electronic and vibrational properties of the SrTiO3/H2O solid–liquid interface. Approximately 50% of surface oxygens on the planar SrO termination are hydroxylated at all studied levels of water coverage, the corresponding number being 15% for the planar TiO2 termination and 5% on the stepped TiO2-terminated surface. The lateral ordering of the hydration structure is largely controlled by covalent-like surface cation to H2O bonding and surface corrugation. We find a featureless electronic density of states in and around the band gap energy region at the solid–liquid interface. The vibrational spectrum indicates redshifting of the O–H stretching band due to surface-to-liquid hydrogen bonding and blueshifting due to high-frequency stretching vibrations of OH fragments within the liquid, as well as strong suppression of the OH stretching band on the stepped surface. We find highly varying rates of proton transfer above different SrTiO3 surfaces, owing to differences in hydrogen bond strength and the degree of dissociation of incident water. Trends in proton dynamics and the mode of H2O adsorption among studied surfaces can be explained by the differential ionicity of the Ti–O and Sr–O bonds in the SrTiO3 crystal. PMID:27713660

Amide or Amine: Determining the Origin of the 3300 cm−1 NH Mode in Protein SFG Spectra Using 15N Isotope Labels

PubMed Central

Weidner, Tobias; Breen, Nicholas F.; Drobny, Gary P.; Castner, David G.

2009-01-01

Sum frequency generation (SFG) vibrational spectroscopy has been employed in biomaterials research and protein adsorption studies with growing success in recent years. A number of studies focusing on understanding SFG spectra of proteins and peptides at different interfaces have laid the foundation for future, more complex studies. In many cases a strong NH mode near 3300 cm−1 is observed in the SFG spectra, but the relationship of this mode to the peptide structure is uncertain since it has been assigned to either a backbone amide mode or a side chain related amine resonance. A thorough understanding of the SFG spectra of these first model systems is an important first step for future experiments. To clarify the origin of the NH SFG mode we studied 15N isotopically labeled 14-amino acid amphiphilic model peptides composed of lysine (K) and leucine (L) in an α-helical secondary structure (LKα14) that were adsorbed onto charged surfaces in situ at the solid-liquid interface. 15N substitution at the terminal amine group of the lysine side chains resulted in a red-shift of the NH mode of 9 cm−1 on SiO2 and 13 cm−1 on CaF2. This clearly shows the 3300 cm−1 NH feature is associated with side chain NH stretches and not with backbone amide modes. PMID:19873996

Amide or amine: determining the origin of the 3300 cm(-1) NH mode in protein SFG spectra using 15N isotope labels.

PubMed

Weidner, Tobias; Breen, Nicholas F; Drobny, Gary P; Castner, David G

2009-11-26

Sum frequency generation (SFG) vibrational spectroscopy has been employed in biomaterials research and protein adsorption studies with growing success in recent years. A number of studies focusing on understanding SFG spectra of proteins and peptides at different interfaces have laid the foundation for future, more complex studies. In many cases, a strong NH mode near 3300 cm(-1) is observed in the SFG spectra, but the relationship of this mode to the peptide structure is uncertain, since it has been assigned to either a backbone amide mode or a side chain related amine resonance. A thorough understanding of the SFG spectra of these first model systems is an important first step for future experiments. To clarify the origin of the NH SFG mode, we studied (15)N isotopically labeled 14-amino acid amphiphilic model peptides composed of lysine (K) and leucine (L) in an alpha-helical secondary structure (LKalpha14) that were adsorbed onto charged surfaces in situ at the solid-liquid interface. (15)N substitution at the terminal amine group of the lysine side chains resulted in a red-shift of the NH mode of 9 cm(-1) on SiO(2) and 13 cm(-1) on CaF(2). This clearly shows the 3300 cm(-1) NH feature is associated with side chain NH stretches and not with backbone amide modes.

Understanding the Reliability of Solder Joints Used in Advanced Structural and Electronics Applications: Part 2 - Reliability Performance.

DOE PAGES

Vianco, Paul T.

2017-03-01

Whether structural or electronic, all solder joints must provide the necessary level of reliability for the application. The Part 1 report examined the effects of filler metal properties and the soldering process on joint reliability. Filler metal solderability and mechanical properties, as well as the extents of base material dissolution and interface reaction that occur during the soldering process, were shown to affect reliability performance. The continuation of this discussion is presented in this Part 2 report, which highlights those factors that directly affect solder joint reliability. There is the growth of an intermetallic compound (IMC) reaction layer at themore » solder/base material interface by means of solid-state diffusion processes. In terms of mechanical response by the solder joint, fatigue remains as the foremost concern for long-term performance. Thermal mechanical fatigue (TMF), a form of low-cycle fatigue (LCF), occurs when temperature cycling is combined with mismatched values of the coefficient of thermal expansion (CTE) between materials comprising the solder joint “system.” Vibration environments give rise to high-cycle fatigue (HCF) degradation. Although accelerated aging studies provide valuable empirical data, too many variants of filler metals, base materials, joint geometries, and service environments are forcing design engineers to embrace computational modeling to predict the long-term reliability of solder joints.« less

A Smart Load Interface and Voltage Regulator for Electrostatic Vibration Energy Harvester

NASA Astrophysics Data System (ADS)

Bedier, Mohammed; Basset, Philippe; Galayko, Dimitri

2016-11-01

This paper presents a new implementation in ams 0.35μm HV technology of a complete energy management system for an electrostatic vibrational energy harvester (e-VEH). It is based on the Bennet's doubler architecture and includes a load voltage regulator (LVR) and a smart Load Interface (LI) that are self-controlled with internal voltages for maximum power point tracking (MMPT). The CMOS implementation makes use of an energy harvester that is capable of producing up to 1.8μW at harmonic excitation, given its internal voltage is kept within its optimum. An intermediate LI stage and its controller makes use of a high side switch with zero static power level shifter, and a low power hysteresis comparator. A full circuit level simulation with a VHDL-AMS model of the e-VEH presented was successfully achieved, indicating that the proposed load interface controller consumes less than 100nW average power. Moreover, a LVR regulates the buffer and discharge the harvested energy into a generic resistive load maintaining the voltage within a nominal value of 2 Volts.

A time correlation function theory describing static field enhanced third order optical effects at interfaces.

PubMed

Neipert, Christine; Space, Brian

2006-12-14

Sum vibrational frequency spectroscopy, a second order optical process, is interface specific in the dipole approximation. At charged interfaces, there exists a static field, and as a direct consequence, the experimentally detected signal is a combination of enhanced second and static field induced third order contributions. There is significant evidence in the literature of the importance/relative magnitude of this third order contribution, but no previous molecularly detailed approach existed to separately calculate the second and third order contributions. Thus, for the first time, a molecularly detailed time correlation function theory is derived here that allows for the second and third order contributions to sum frequency vibrational spectra to be individually determined. Further, a practical, molecular dynamics based, implementation procedure for the derived correlation functions that describe the third order phenomenon is also presented. This approach includes a novel generalization of point atomic polarizability models to calculate the hyperpolarizability of a molecular system. The full system hyperpolarizability appears in the time correlation functions responsible for third order contributions in the presence of a static field.

First-principles calculations of lattice dynamics and thermal properties of polar solids

DOE PAGES

Wang, Yi; Shang, Shun -Li; Fang, Huazhi; ...

2016-05-13

Although the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or supercell, small displacement, frozen phonon) approach within the framework of density-function-theory-based first-principles calculations had been a challenge until recently. It arises from the fact that the vibration-induced polarization breaks the lattice periodicity, whereas periodic boundary conditions are required by typical first-principles calculations, leading to an artificial macroscopic electric field. In conclusion, the article reviews a mixed-space approach to treating the interactions between lattice vibration and polarization, its applications to accurately predicting the phonon and associated thermal properties, and itsmore » implementations in a number of existing phonon codes.« less

Method of producing particulate-reinforced composites and composites produced thereby

DOEpatents

Han, Qingyou; Liu, Zhiwei

2013-12-24

A process for producing particle-reinforced composite materials through utilization of an in situ reaction to produce a uniform dispersion of a fine particulate reinforcement phase. The process includes forming a melt of a first material, and then introducing particles of a second material into the melt and subjecting the melt to high-intensity acoustic vibration. A chemical reaction initiates between the first and second materials to produce reaction products in the melt. The reaction products comprise a solid particulate phase, and the high-intensity acoustic vibration fragments and/or separates the reaction products into solid particles that are dispersed in the melt and are smaller than the particles of the second material. Also encompassed are particle-reinforced composite materials produced by such a process.

Vibrational circular dichroism of a 2,5-diketopiperazine (DKP) peptide: Evidence for dimer formation in cyclo LL or LD diphenylalanine in the solid state.

PubMed

Pérez-Mellor, Ariel; Zehnacker, Anne

2017-02-01

The diastereomer diketopiperazine (DKP) peptides built on phenylalanine, namely, cyclo diphenylalanine LPhe-LPhe and LPhe-DPhe, were studied in the solid phase by vibrational circular dichroism (VCD) coupled to quantum chemical calculations. The unit structure of cyclo LPhe-LPhe in KBr pellets is a dimer bridged by two strong NH…O hydrogen bonds. The intense bisignate signature in the CO stretch region is interpreted in terms of two contributions arising from the free COs of the dimer and the antisymmetrical combination of the bound COs. In contrast, cyclo LPhe-DPhe shows no VCD signal in relation to its symmetric nature. © 2017 Wiley Periodicals, Inc.

Method of producing particulate-reinforced composites and composites produced thereby

DOEpatents

Han, Qingyou; Liu, Zhiwei

2015-12-29

A process for producing particle-reinforced composite materials through utilization of an in situ reaction to produce a uniform dispersion of a fine particulate reinforcement phase. The process includes forming a melt of a first material, and then introducing particles of a second material into the melt and subjecting the melt to high-intensity acoustic vibration. A chemical reaction initiates between the first and second materials to produce reaction products in the melt. The reaction products comprise a solid particulate phase, and the high-intensity acoustic vibration fragments and/or separates the reaction products into solid particles that are dispersed in the melt and are smaller than the particles of the second material. Also encompassed are particle-reinforced composite materials produced by such a process.

Method of producing particulate-reinforced composites and composties produced thereby

DOEpatents

Han, Qingyou; Liu, Zhiwei

2013-12-24

A process for producing particle-reinforced composite materials through utilization of an in situ reaction to produce a uniform dispersion of a fine particulate reinforcement phase. The process includes forming a melt of a first material, and then introducing particles of a second material into the melt and subjecting the melt to high-intenisty acoustic vibration. A chemical reaction initiates between the first and second materials to produce reaction products in the melt. The reaciton products comprise a solide particulate phase, and the high-intensity acoustic vibration fragments and/or separates the reaction products into solid particles that are dispersed in the melt and are smaller than the particles of the second material. Also encompassed are particles-reinforced composite materials produced by such a process.

Normal Stresses, Contraction, and Stiffening in Sheared Elastic Networks

NASA Astrophysics Data System (ADS)

Baumgarten, Karsten; Tighe, Brian P.

2018-04-01

When elastic solids are sheared, a nonlinear effect named after Poynting gives rise to normal stresses or changes in volume. We provide a novel relation between the Poynting effect and the microscopic Grüneisen parameter, which quantifies how stretching shifts vibrational modes. By applying this relation to random spring networks, a minimal model for, e.g., biopolymer gels and solid foams, we find that networks contract or develop tension because they vibrate faster when stretched. The amplitude of the Poynting effect is sensitive to the network's linear elastic moduli, which can be tuned via its preparation protocol and connectivity. Finally, we show that the Poynting effect can be used to predict the finite strain scale where the material stiffens under shear.

Controlling the Accumulation of Water at Oil-Solid Interfaces with Gradient Coating.

PubMed

Li, Yan; Yang, Qiaomu; Mei, Ran Andy; Cai, Meirong; Heng, Jerry Y Y; Yang, Zhongqiang

2017-07-13

In this work, we demonstrate a strategy to control the accumulation of water in the oil-solid interface using a gradient coating. Gradient chemistry on glass surface is created by vapor diffusion of organosilanes, leading to a range of contact angles from 110 to 20°. Hexadecane is placed on the gradient substrate as an oil layer, forming a "water/hexadecane/gradient solid substrate" sandwich structure. During incubation, water molecules spontaneously migrate through the micrometer-thick oil layer and result in the formation of micrometer-sized water droplets at the oil-solid interface. It turns out that water droplets at more hydrophobic regions tend to be closer to a regular spherical shape, which is attributed to their higher contact angle with the hydrophobic substrate. However, along the gradient from hydrophobic to hydrophilic, the water droplets gradually form more irregular shapes, as hydrophilic surfaces pin the edges of droplets to form a distorted morphology. It indicates that more hydrophilic surfaces containing more Si-OH groups lead to a higher electrostatic interaction with water and a higher growth rate of interfacial water droplets. This work provides further insights into the mechanism of spontaneous water accumulation at oil-solid interfaces and assists in the rational design for controlling such interfacial phenomenon.

3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations

NASA Astrophysics Data System (ADS)

Page, Alister J.; Elbourne, Aaron; Stefanovic, Ryan; Addicoat, Matthew A.; Warr, Gregory G.; Voïtchovsky, Kislon; Atkin, Rob

2014-06-01

In situ amplitude modulated atomic force microscopy (AM-AFM) and quantum chemical simulations are used to resolve the structure of the highly ordered pyrolytic graphite (HOPG)-bulk propylammonium nitrate (PAN) interface with resolution comparable with that achieved for frozen ionic liquid (IL) monolayers using STM. This is the first time that (a) molecular resolution images of bulk IL-solid interfaces have been achieved, (b) the lateral structure of the IL graphite interface has been imaged for any IL, (c) AM-AFM has elucidated molecular level structure immersed in a viscous liquid and (d) it has been demonstrated that the IL structure at solid surfaces is a consequence of both thermodynamic and kinetic effects. The lateral structure of the PAN-graphite interface is highly ordered and consists of remarkably well-defined domains of a rhomboidal superstructure composed of propylammonium cations preferentially aligned along two of the three directions in the underlying graphite lattice. The nanostructure is primarily determined by the cation. Van der Waals interactions between the propylammonium chains and the surface mean that the cation is enriched in the surface layer, and is much less mobile than the anion. The presence of a heterogeneous lateral structure at an ionic liquid-solid interface has wide ranging ramifications for ionic liquid applications, including lubrication, capacitive charge storage and electrodeposition.In situ amplitude modulated atomic force microscopy (AM-AFM) and quantum chemical simulations are used to resolve the structure of the highly ordered pyrolytic graphite (HOPG)-bulk propylammonium nitrate (PAN) interface with resolution comparable with that achieved for frozen ionic liquid (IL) monolayers using STM. This is the first time that (a) molecular resolution images of bulk IL-solid interfaces have been achieved, (b) the lateral structure of the IL graphite interface has been imaged for any IL, (c) AM-AFM has elucidated molecular level structure immersed in a viscous liquid and (d) it has been demonstrated that the IL structure at solid surfaces is a consequence of both thermodynamic and kinetic effects. The lateral structure of the PAN-graphite interface is highly ordered and consists of remarkably well-defined domains of a rhomboidal superstructure composed of propylammonium cations preferentially aligned along two of the three directions in the underlying graphite lattice. The nanostructure is primarily determined by the cation. Van der Waals interactions between the propylammonium chains and the surface mean that the cation is enriched in the surface layer, and is much less mobile than the anion. The presence of a heterogeneous lateral structure at an ionic liquid-solid interface has wide ranging ramifications for ionic liquid applications, including lubrication, capacitive charge storage and electrodeposition. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr01219d

Numerical Calculation and Experiment of Coupled Dynamics of the Differential Velocity Vane Pump Driven by the Hybrid Higher-order Fourier Non-circular Gears

NASA Astrophysics Data System (ADS)

Xu, Gaohuan; Chen, Jianneng; Zhao, Huacheng

2018-06-01

The transmission systems of the differential velocity vane pumps (DVVP) have periodic vibrations under loads. And it is not easy to find the reason. In order to optimize the performance of the pump, the authors proposed DVVP driven by the hybrid Higher-order Fourier non-circular gears and tested it. There were also similar periodic vibrations and noises under loads. Taking into account this phenomenon, the paper proposes fluid mechanics and solid mechanics simulation methodology to analyze the coupling dynamics between fluid and transmission system and reveals the reason. The results show that the pump has the reverse drive phenomenon, which is that the blades drive the non-circular gears when the suction and discharge is alternating. The reverse drive phenomenon leads the sign of the shaft torque to be changed in positive and negative way. So the transmission system produces torsional vibrations. In order to confirm the simulation results, micro strains of the input shaft of the pump impeller are measured by the Wheatstone bridge and wireless sensor technology. The relationships between strain and torque are obtained by experimental calibration, and then the true torque of input shaft is calculated indirectly. The experimental results are consistent to the simulation results. It is proven that the periodic vibrations are mainly caused by fluid solid coupling, which leads to periodic torsional vibration of the transmission system.

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.

Richtmyer-Meshkov instability for elastic-plastic solids in converging geometries

NASA Astrophysics Data System (ADS)

López Ortega, A.; Lombardini, M.; Barton, P. T.; Pullin, D. I.; Meiron, D. I.

2015-03-01

We present a detailed study of the interface instability that develops at the boundary between a shell of elastic-plastic material and a cylindrical core of confined gas during the inbound implosive motion generated by a shock-wave. The main instability in this configuration is the so-called Richtmyer-Meshkov instability that arises when the shock wave crosses the material interface. Secondary instabilities, such as Rayleigh-Taylor, due to the acceleration of the interface, and Kelvin-Helmholtz, due to slip between solid and fluid, arise as the motion progresses. The reflection of the shock wave at the axis and its second interaction with the material interface as the shock moves outbound, commonly known as re-shock, results in a second Richtmyer-Meshkov instability that potentially increases the growth rate of interface perturbations, resulting in the formation of a mixing zone typical of fluid-fluid configurations and the loss of the initial perturbation length scales. The study of this problem is of interest for achieving stable inertial confinement fusion reactions but its complexity and the material conditions produced by the implosion close to the axis prove to be challenging for both experimental and numerical approaches. In this paper, we attempt to circumvent some of the difficulties associated with a classical numerical treatment of this problem, such as element inversion in Lagrangian methods or failure to maintain the relationship between the determinant of the deformation tensor and the density in Eulerian approaches, and to provide a description of the different events that occur during the motion of the interface. For this purpose, a multi-material numerical solver for evolving in time the equations of motion for solid and fluid media in an Eulerian formalism has been implemented in a Cartesian grid. Equations of state are derived using thermodynamically consistent hyperelastic relations between internal energy and stresses. The resolution required for capturing the state of solid and fluid materials close to the origin is achieved by making use of adaptive mesh refinement techniques. Rigid-body rotations contained in the deformation tensor have been shown to have a negative effect on the accuracy of the method in extreme compression conditions and are removed by transforming the deformation tensor into a stretch tensor at each time step. With this methodology, the evolution of the interface can be tracked up to a point at which numerical convergence cannot be achieved due to the inception of numerical Kelvin-Helmholtz instabilities caused by slip between materials. From that point, only qualitative conclusions can be extracted from this analysis. The influence of different geometrical parameters, initial conditions, and material properties on the motion of the interface are investigated. Some major differences are found with respect to the better understood fluid-fluid case. For example, increasing the wave number of the interface perturbations leads to a second phase reversal of the interface (i.e., the first phase reversal of the interface naturally occurs due to the initial negative growth-rate of the instability as the shock wave transitions from the high-density material to the low-density one). This phenomenon is caused by the compressive effect of the converging geometry and the low density of the gas with respect to the solid, which allows for the formation of an incipient spike in the center of an already existing bubble. Multiple solid-gas density ratios are also considered. Results show that the motion of the interface asymptotically converges to the solid-vacuum case. When a higher initial density for the gas is considered, the growth rate of interface perturbations decreases and, in some situations, its sign may reverse, as the fluid becomes more dense than the solid due to having higher compressibility. Finally, the influence of the Mach number of the driving shock and the yield stress on the mixing-zone is examined. We find that the width of the mixing zone produced after the re-shock increases in proportion to the strength of the incident shock. An increased yield stress in the solid material makes the interface less unstable due to vorticity being carried away from the interface by shear waves and limits the generation of smaller length scales after the re-shock.

Polymer-grafted Lignin: Molecular Design and Interfacial Activities

NASA Astrophysics Data System (ADS)

Gupta, Chetali

The broader technical objective of this work is to develop a strategy for using the biopolymer lignin in a wide variety of surfactant applications through polymer grafting. These applications include emulsion stabilizers, dispersants and foaming agents. The scientific objective of the research performed within this thesis is to understand the effect of molecular architecture and polymer grafting on the interfacial activity at the air-liquid, liquid-liquid and solid-liquid interface. Research has focused on designing of these lignopolymers with controlled architecture using polyethylene glycol, poly(acrylic acid) and polyacrylamide grafts. The interfacial activity for all polymer grafts has been tested at all three interfaces using a broad range of techniques specific to the interface. Results have shown that the hydrophobicity of the lignin core is responsible for enhanced interfacial activity at the air-liquid and liquid-liquid interface. Conversely, improved hydrophilicity and "electrosteric" interactions are required for higher interfacial activity of the lignin at the liquid-solid interface. The high interfacial activity of the polymer-grafted lignin observed in the air-liquid and liquid-liquid interfaces not only resulted in viscosity reduction but also strength enhancement at the liquid-solid interface. The broader implication of this study is to be able to predict what chemical functionalities need to be adjusted to get the desired viscosity reduction.

Separation Process of Fine Coals by Ultrasonic Vibration Gas-Solid Fluidized Bed

PubMed Central

Wei, Hua; Xie, Weining

2017-01-01

Ultrasonic vibration gas-solid fluidized bed was proposed and introduced to separate fine coals (0.5–0.125 mm fraction). Several technological methods such as XRF, XRD, XPS, and EPMA were used to study the composition of heavy products to evaluate the separation effect. Results show that the ultrasonic vibration force field strengthens the particle separation process based on density when the vibration frequency is 35 kHz and the fluidization number is 1.8. The ash difference between the light and heavy products and the recovery of combustible material obtain the maximum values of 47.30% and 89.59%, respectively. The sulfur content of the heavy product reaches the maximum value of 6.78%. Chemical state analysis of sulfur shows that organic sulfur (-C-S-), sulfate-sulfur (-SO4), and pyrite-sulfur (-S2) are confirmed in the original coal and heavy product. Organic sulfur (-C-S-) is mainly concentrated in the light product, and pyrite-sulfur (-S2) is significantly enriched in the heavy product. The element composition, phase composition, backscatter imagery, and surface distribution of elements for heavy product show concentration of high-density minerals including pyrite, quartz, and kaolinite. Some harmful elements such as F, Pb, and As are also concentrated in the heavy product. PMID:28845160

Numerical Analysis of the Influence of Low Frequency Vibration on Bubble Growth

PubMed Central

Han, D.; Kedzierski, Mark A.

2017-01-01

Numerical simulation of bubble growth during pool boiling under the influence of low frequency vibration was performed to understand the influence of common vibrations such as those induced by wind, highway transportation, and nearby mechanical devices on the performance of thermal systems that rely on boiling. The simulations were done for saturated R123 boiling at 277.6 K with a 15 K wall superheat. The numerical volume-of-fluid method (fixed grid) was used to define the liquid-vapor interface. The basic bubble growth characteristics including the bubble departure diameter and the bubble departure time were determined as a function of the bubble contact angle (20°–80°), the vibration displacement (10 µm–50 µm), the vibration frequency (5 Hz–25 Hz), and the initial vibration direction (positive or negative). The bubble parameters were shown to be strongly dependent on the bubble contact angle at the surface. For example, both the bubble departure diameter and the bubble departure time increased with the contact angle. At the same vibration frequency and the initial vibration direction, the bubble departure diameter and the bubble departure time both decreased with increasing vibration displacement. In addition, the vibration frequency had a greater effect on the bubble growth characteristics than did the vibration displacement. The vibration frequency effect was strongly influenced by the initial vibration direction. The pressure contour, the volume fraction of vapor phase, the temperature profile, and the velocity vector were investigated to understand these dynamic bubble behaviors. The limitation of the computational fluid dynamics approach was also described. PMID:28747812

Preliminary Analysis of a Fully Solid State Magnetocaloric Refrigeration

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

Abdelaziz, Omar

Magnetocaloric refrigeration is an alternative refrigeration technology with significant potential energy savings compared to conventional vapor compression refrigeration technology. Most of the reported active magnetic regenerator (AMR) systems that operate based on the magnetocaloric effect use heat transfer fluid to exchange heat, which results in complicated mechanical subsystems and components such as rotating valves and hydraulic pumps. In this paper, we propose an alternative mechanism for heat transfer between the AMR and the heat source/sink. High-conductivity moving rods/sheets (e.g. copper, brass, iron, graphite, aluminum or composite structures from these) are utilized instead of heat transfer fluid significantly enhancing the heatmore » transfer rate hence cooling/heating capacity. A one-dimensional model is developed to study the solid state AMR. In this model, the heat exchange between the solid-solid interfaces is modeled via a contact conductance, which depends on the interface apparent pressure, material hardness, thermal conductivity, surface roughness, surface slope between the interfaces, and material filled in the gap between the interfaces. Due to the tremendous impact of the heat exchange on the AMR cycle performance, a sensitivity analysis is conducted employing a response surface method, in which the apparent pressure, effective surface roughness and grease thermal conductivity are the uncertainty factors. COP and refrigeration capacity are presented as the response in the sensitivity analysis to reveal the important factors influencing the fully solid state AMR and optimize the solid state AMR efficiency. The performances of fully solid state AMR and traditional AMR are also compared and discussed in present work. The results of this study will provide general guidelines for designing high performance solid state AMR systems.« less

Self-assembly of conjugated oligomers and polymers at the interface: structure and properties.

PubMed

Xu, Lirong; Yang, Liu; Lei, Shengbin

2012-08-07

In this review, we give a brief account on the recent scanning tunneling microscopy investigation of interfacial structures and properties of π-conjugated semiconducting oligomers and polymers, either at the solid-air (including solid-vacuum) or at the solid-liquid interface. The structural aspects of the self-assembly of both oligomers and polymers are highlighted. Conjugated oligomers can form well ordered supramolecular assemblies either at the air-solid or liquid-solid interface, thanks to the relatively high mobility and structural uniformity in comparison with polymers. The backbone structure, substitution of side chains and functional groups can affect the assembling behavior significantly, which offers the opportunity to tune the supramolecular structure of these conjugated oligomers at the interface. For conjugated polymers, the large molecular weight limits the mobility on the surface and the distribution in size also prevents the formation of long range ordered supramolecular assembly. The submolecular resolution obtained on the assembling monolayers enables a detailed investigation of the chain folding at the interface, both the structural details and the effect on electronic properties. Besides the ability in studying the assembling structures at the interfaces, STM also provides a reasonable way to evaluate the distribution of the molecular weight of conjugated polymers by statistic of the contour length of the adsorbed polymer chains. Both conjugated oligomers and polymers can form composite assemblies with other materials. The ordered assembly of oligomers can act as a template to controllably disperse other molecules such as coronene or fullerene. These investigations open a new avenue to fine tune the assembling structure at the interface and in turn the properties of the composite materials. To summarize scanning tunneling microscopy has demonstrated its surprising ability in the investigation of the assembling structures and properties of conjugated oligomers and polymers. The information obtained could benefit the understanding of the elements affecting the film morphology and helps the optimization of device performance.

Nonharmonicity in vibrated granular solids

NASA Astrophysics Data System (ADS)

Schreck, Carl

2012-02-01

We have shown that granular packings composed of frictionless particles with repulsive contact interactions are strongly nonharmonic. When infinitesimally perturbed along linear response eigenmodes of the static packing, energy leaks from the original mode of vibration to a continuum of frequencies due solely to contact breaking even when the system is under significant compression. Further, vibrated packings possess well-defined equilibrium positions that are different than those of the unperturbed packing. The vibrational density of states obtained using the displacement matrix and velocity autocorrelation function methods exhibit an increase in the number of low-frequency modes over that obtained from linear response of the static packing. The form of the density of states in vibrated granular packings is reminiscent of the low-frequency behavior of the vibrational density of states in fluid systems. We also investigate the effects of inter-particle friction, dissipation, particle shape, and degree of positional order on the density of states and thermal transport properties in driven granular packings.

Deformation of Fluid Column by Action of Axial Vibration and Some Aspects of High-Rate Thermocapillary Convection

NASA Technical Reports Server (NTRS)

Feonychev, Alexander I.; Kalachinskaya, Irina S.; Pokhilko, Victor I.

1996-01-01

The deformation of the fluid column by an action of a low-frequency vibration is considered. It is shown that behavior of the free fluid surface depends on the frequency of applied vibration and its amplitude. In the area of very low frequencies when fluid has time to comment on travel of bounding solid walls limiting column, the harmonical oscillations of free surface with given frequency are observed. With increase of vibration frequency the steady-state relief on free fluid surface is formed. If the amplitude of vibration is very small and the frequency corresponding to the first peak in the vibration spectrum on the Mir orbital station, the deformation of free surface tends to zero. Fluid flow induced thermocapillary effect on deformed free surface is more unstable as in the case of smooth cylindrical surface. It was shown that width of heating zone affects very essentially the flow pattern and transition to oscillatory regime of thermocapillary convection.

Behavior of a Light Solid in a Rotating Horizontal Cylinder with Liquid Under Vibration

NASA Astrophysics Data System (ADS)

Karpunin, I. E.; Kozlova, A. N.; Kozlov, N. V.

2018-06-01

Dynamics of a cylindrical body in a rotating cavity is experimentally studied under transversal translational vibrations of the cavity rotation axis. Experiments are run at high rotation rate, when under the action of centrifugal force the body shifts to the rotation axis (the centrifuged state). In the absence of vibrations, the lagging rotation of the body is observed, due to the body radial shift from the axis of rotation caused by gravity. The body average rotation regime depends on the cavity rotation rate. The vibrations lead to the excitation of different regimes of body differential rotation (leading or lagging) associated with the excitation of its inertial oscillations. The dependence of the differential speed of the body rotation on the vibration frequency is investigated. The body dynamics has a complex character depending on the dimensionless vibration frequency. The analysis of body oscillation trajectory revealed that the body oscillatory motion consists of several modes, which contribute to the averaged dynamics of the body and the flows in the cavity.

Acoustic and Vibration Environment for Crew Launch Vehicle Mobile Launcher

NASA Technical Reports Server (NTRS)

Vu, Bruce T.

2007-01-01

A launch-induced acoustic environment represents a dynamic load on the exposed facilities and ground support equipment (GSE) in the form of random pressures fluctuating around the ambient atmospheric pressure. In response to these fluctuating pressures, structural vibrations are generated and transmitted throughout the structure and to the equipment items supported by the structure. Certain equipment items are also excited by the direct acoustic input as well as by the vibration transmitted through the supporting structure. This paper presents the predicted acoustic and vibration environments induced by the launch of the Crew Launch Vehicle (CLV) from Launch Complex (LC) 39. The predicted acoustic environment depicted in this paper was calculated by scaling the statistically processed measured data available from Saturn V launches to the anticipated environment of the CLV launch. The scaling was accomplished by using the 5-segment Solid Rocket Booster (SRB) engine parameters. Derivation of vibration environment for various Mobile Launcher (ML) structures throughout the base and tower was accomplished by scaling the Saturn V vibration environment.

Tuned mass damper for integrally bladed turbine rotor

NASA Technical Reports Server (NTRS)

Marra, John J. (Inventor)

1994-01-01

The invention is directed to a damper ring for damping the natural vibration of the rotor blades of an integrally bladed rocket turbine rotor. The invention consists of an integral damper ring which is fixed to the underside of the rotor blade platform of a turbine rotor. The damper ring includes integral supports which extend radially outwardly therefrom. The supports are located adjacent to the base portion and directly under each blade of the rotor. Vibration damping is accomplished by action of tuned mass damper beams attached at each end to the supports. These beams vibrate at a predetermined frequency during operation. The vibration of the beams enforce a local node of zero vibratory amplitude at the interface between the supports and the beam. The vibration of the beams create forces upon the supports which forces are transmitted through the rotor blade mounting platform to the base of each rotor blade. When these forces attain a predetermined design frequency and magnitude and are directed to the base of the rotor blades, vibration of the rotor blades is effectively counteracted.

2012 Gordon Research Conference on Vibrational Spectroscopy - Formal Schedule and Speaker/Poster Program

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

Geiger, Franz

2012-08-10

The Vibrational Spectroscopy conference brings together experimentalists and theoreticians working at the frontiers of modern vibrational spectroscopy, with a special emphasis on spectroscopies that probe the structure and dynamics of molecules in gases, liquids, and at interfaces. The conference explores the wide range of state-of-the-art techniques based on vibrational motion. These techniques span the fields of time-domain, high-resolution frequency-domain, spatially-resolved, nonlinear, and multidimensional spectroscopies. The conference highlights both the application of these techniques in chemistry, materials, biology, the environment, and medicine as well as the development of theoretical models that enable one to connect spectroscopic signatures to underlying molecular motionsmore » including chemical reaction dynamics. The conference goal is to advance the field of vibrational spectroscopy by bringing together a collection of researchers who share common interests and who will gain from discussing work at the forefront of several connected areas. The intent is to emphasize the insights and understanding that studies of vibrations provide about a variety of molecular systems ranging from small polyatomic molecules to large biomolecules, nanomaterials, and environmental systems.« less

Reorientation of the ‘free OH’ group in the top-most layer of air/water interface of sodium fluoride aqueous solution probed with sum-frequency generation vibrational spectroscopy

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

Feng, Ran-Ran; Guo, Yuan; Wang, Hongfei

2014-09-17

Many experimental and theoretical studies have established the specific anion, as well as cation effects on the hydrogen-bond structures at the air/water interface of electrolyte solutions. However, the ion effects on the top-most layer of the air/water interface, which is signified by the non-hydrogen-bonded so-called ‘free O-H’ group, has not been discussed or studied. In this report, we present the measurement of changes of the orientational angle of the ‘free O-H’ group at the air/water interface of the sodium fluoride (NaF) solutions at different concentrations using the interface selective sum-frequency generation vibrational spectroscopy (SFG-VS) in the ssp and ppp polarizations.more » The polarization dependent SFG-VS results show that the average tilt angle of the ‘free O-H’ changes from about 35.3 degrees ± 0.5 degrees to 43.4 degrees ± 2.1degrees as the NaF concentration increase from 0 to 0.94M (nearly saturated). Such tilt angle change is around the axis of the other O-H group of the same water molecule at the top-most layer at the air/water interface that is hydrogen-bonded to the water molecules below the top-most layer. These results provide quantitative molecular details of the ion effects of the NaF salt on the structure of the water molecules at the top-most layer of the air/water interfacial, even though both the Na+ cation and the F- anion are believed to be among the most excluded ions from the air/water interface.« less

Adsorption of 1- and 2-butylimidazoles at the copper/air and steel/air interfaces studied by sum frequency generation vibrational spectroscopy.

PubMed

Casford, Michael T L; Davies, Paul B

2012-07-24

The structure of thin films of 1- and 2-butylimidazoles adsorbed on copper and steel surfaces under air was examined using sum frequency generation (SFG) vibrational spectroscopy in the ppp and ssp polarizations. Additionally, the SFG spectra of both isomers were recorded at 55 °C at the liquid imidazole/air interface for reference. Complementary bulk infrared, reflection-absorption infrared spectroscopy (RAIRS), and Raman spectra of both imidazoles were recorded for assignment purposes. The SFG spectra in the C-H stretching region at the liquid/air interface are dominated by resonances from the methyl end group of the butyl side chain of the imidazoles, indicating that they are aligned parallel or closely parallel to the surface normal. These are also the most prominent features in the SFG spectra on copper and steel. In addition, both the ppp and ssp spectra on copper show resonances from the C-H stretching modes of the imidazole ring for both isomers. The ring C-H resonances are completely absent from the spectra on steel and at the liquid/air interface. The relative intensities of the SFG spectra can be interpreted as showing that, on copper, under air, both butylimidazoles are adsorbed with their butyl side chains perpendicular to the interface and with the ring significantly inclined away from the surface plane and toward the surface normal. The SFG spectra of both imidazoles on steel indicate an orientation where the imidazole rings are parallel or nearly parallel to the surface. The weak C-H resonances from the ring at the liquid/air interface suggest that the tilt angle of the ring from the surface normal at this interface is significantly greater than it is on copper.

Ultrasonically assisted turning of aviation materials: simulations and experimental study.

PubMed

Babitsky, V I; Mitrofanov, A V; Silberschmidt, V V

2004-04-01

Ultrasonically assisted turning of modern aviation materials is conducted with ultrasonic vibration (frequency f approximately 20 kHz, amplitude a approximately 15 microm) superimposed on the cutting tool movement. An autoresonant control system is used to maintain the stable nonlinear resonant mode of vibration throughout the cutting process. Experimental comparison of roughness and roundness for workpieces machined conventionally and with the superimposed ultrasonic vibration, results of high-speed filming of the turning process and nanoindentation analyses of the microstructure of the machined material are presented. The suggested finite-element model provides numerical comparison between conventional and ultrasonic turning of Inconel 718 in terms of stress/strain state, cutting forces and contact conditions at the workpiece/tool interface.

A single-scattering correction for the seismo-acoustic parabolic equation.

PubMed

Collins, Michael D

2012-04-01

An efficient single-scattering correction that does not require iterations is derived and tested for the seismo-acoustic parabolic equation. The approach is applicable to problems involving gradual range dependence in a waveguide with fluid and solid layers, including the key case of a sloping fluid-solid interface. The single-scattering correction is asymptotically equivalent to a special case of a single-scattering correction for problems that only have solid layers [Küsel et al., J. Acoust. Soc. Am. 121, 808-813 (2007)]. The single-scattering correction has a simple interpretation (conservation of interface conditions in an average sense) that facilitated its generalization to problems involving fluid layers. Promising results are obtained for problems in which the ocean bottom interface has a small slope.

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.

Dependence of solid-liquid interface free energy on liquid structure

NASA Astrophysics Data System (ADS)

Wilson, S. R.; Mendelev, M. I.

2014-09-01

The Turnbull relation is widely believed to enable prediction of solid-liquid interface (SLI) free energies from measurements of the latent heat and the solid density. Ewing proposed an additional contribution to the SLI free energy to account for variations in liquid structure near the interface. In the present study, molecular dynamics (MD) simulations were performed to investigate whether SLI free energy depends on liquid structure. Analysis of the MD simulation data for 11 fcc metals demonstrated that the Turnbull relation is only a rough approximation for highly ordered liquids, whereas much better agreement is observed with Ewing's theory. A modification to Ewing's relation is proposed in this study that was found to provide excellent agreement with MD simulation data.

Steady distribution structure of point defects near crystal-melt interface under pulling stop of CZ Si crystal

NASA Astrophysics Data System (ADS)

Abe, T.; Takahashi, T.; Shirai, K.

2017-02-01

In order to reveal a steady distribution structure of point defects of no growing Si on the solid-liquid interface, the crystals were grown at a high pulling rate, which Vs becomes predominant, and the pulling was suddenly stopped. After restoring the variations of the crystal by the pulling-stop, the crystals were then left in prolonged contact with the melt. Finally, the crystals were detached and rapidly cooled to freeze point defects and then a distribution of the point defects of the as-grown crystals was observed. As a result, a dislocation loop (DL) region, which is formed by the aggregation of interstitials (Is), was formed over the solid-liquid interface and was surrounded with a Vs-and-Is-free recombination region (Rc-region), although the entire crystals had been Vs rich in the beginning. It was also revealed that the crystal on the solid-liquid interface after the prolonged contact with the melt can partially have a Rc-region to be directly in contact with the melt, unlike a defect distribution of a solid-liquid interface that has been growing. This experimental result contradicts a hypothesis of Voronkov's diffusion model, which always assumes the equilibrium concentrations of Vs and Is as the boundary condition for distribution of point defects on the growth interface. The results were disscussed from a qualitative point of view of temperature distribution and thermal stress by the pulling-stop.

Interfacial Stability of Li Metal-Solid Electrolyte Elucidated via in Situ Electron Microscopy.

PubMed

Ma, Cheng; Cheng, Yongqiang; Yin, Kuibo; Luo, Jian; Sharafi, Asma; Sakamoto, Jeff; Li, Juchuan; More, Karren L; Dudney, Nancy J; Chi, Miaofang

2016-11-09

Despite their different chemistries, novel energy-storage systems, e.g., Li-air, Li-S, all-solid-state Li batteries, etc., face one critical challenge of forming a conductive and stable interface between Li metal and a solid electrolyte. An accurate understanding of the formation mechanism and the exact structure and chemistry of the rarely existing benign interfaces, such as the Li-cubic-Li 7-3x Al x La 3 Zr 2 O 12 (c-LLZO) interface, is crucial for enabling the use of Li metal anodes. Due to spatial confinement and structural and chemical complications, current investigations are largely limited to theoretical calculations. Here, through an in situ formation of Li-c-LLZO interfaces inside an aberration-corrected scanning transmission electron microscope, we successfully reveal the interfacial chemical and structural progression. Upon contact with Li metal, the LLZO surface is reduced, which is accompanied by the simultaneous implantation of Li + , resulting in a tetragonal-like LLZO interphase that stabilizes at an extremely small thickness of around five unit cells. This interphase effectively prevented further interfacial reactions without compromising the ionic conductivity. Although the cubic-to-tetragonal transition is typically undesired during LLZO synthesis, the similar structural change was found to be the likely key to the observed benign interface. These insights provide a new perspective for designing Li-solid electrolyte interfaces that can enable the use of Li metal anodes in next-generation batteries.

Vibrational assignment of aluminum(III) Tris-acetylacetone

NASA Astrophysics Data System (ADS)

Tayyari, Sayyed Faramarz; Raissi, Haydar; Ahmadabadi, Zahra

2002-10-01

The geometry, frequency and intensity of the vibrational bands of aluminum(III) Tris-acetylacetone Al(AA) 3 and its 1, 3, 5- 13C derivative were obtained by the Hartree-Fock (HF) and Density Functional Theory (DFT) with the B3LYP, B1LYP, and G96LYP functionals and using the 6-31G* basis set. The calculated frequencies are compared with the solid IR and Raman spectra. All of the measured IR and Raman bands were interpreted in terms of the calculated vibrational modes. Most computed bands are predicted to be at higher wavenumbers than the experimental bands. The calculated bond lengths and bond angles are in good agreement with the experimental results. Analysis of the vibrational spectra indicates a strong coupling between the chelated ring modes. Four bands in the 500-390 cm -1 frequency range are assigned to the vibrations of metalligand bonds.

Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Çırak, Çağrı; Ucun, Fatih

2013-04-01

In the present study, the experimental and theoretical harmonic and anharmonic vibrational frequencies of 4-chloro-3-nitrobenzonitrile were investigated. The experimental FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF), density functional B3LYP and M06-2X methods with 6-311++G(d,p) basis set by Gaussian 09 W program, for the first time. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters bolted to it, atop the crawler-transporter, crawl to the intersection in the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. In the background are Launch Pads 39A (right) and 39B (left). The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters bolted to it, atop the crawler-transporter, crawl to the intersection in the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. In the background are Launch Pads 39A (right) and 39B (left). The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - The crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, away from the Vehicle Assembly Building (VAB) in support of engineering analysis vibration tests on the crawler and MLP. In the distance, at left, is Launch Pad 39A. The water on the right of the crawlerway is the Banana River. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - The crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, away from the Vehicle Assembly Building (VAB) in support of engineering analysis vibration tests on the crawler and MLP. In the distance, at left, is Launch Pad 39A. The water on the right of the crawlerway is the Banana River. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - Seen across the water of the Launch Complex 39 turn basin, a crawler-transporter, carrying Mobile Launcher Platform (MLP) number 3 with a set of twin solid rocket boosters bolted atop, crawls out of the 525-foot-tall Vehicle Assembly Building during the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - Seen across the water of the Launch Complex 39 turn basin, a crawler-transporter, carrying Mobile Launcher Platform (MLP) number 3 with a set of twin solid rocket boosters bolted atop, crawls out of the 525-foot-tall Vehicle Assembly Building during the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - A Kennedy Space Center technician inspects the shoes on one of eight tracks of a crawler-transporter (CT). The CT is moving Mobile Launcher Platform (MLP) number 3 with a set of twin solid rocket boosters bolted on top to the intersection in the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - A Kennedy Space Center technician inspects the shoes on one of eight tracks of a crawler-transporter (CT). The CT is moving Mobile Launcher Platform (MLP) number 3 with a set of twin solid rocket boosters bolted on top to the intersection in the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, inch along the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. The view reveals the river gravel surface that is 4 inches thick on the straightaway sections and 8 inches thick on curves. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-21

KENNEDY SPACE CENTER, FLA. - Mobile Launcher Platform (MLP) number 3 and a set of twin solid rocket boosters, atop the crawler-transporter, inch along the crawlerway in support of the second engineering analysis vibration test on the crawler and MLP. The view reveals the river gravel surface that is 4 inches thick on the straightaway sections and 8 inches thick on curves. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB, travels toward Launch Pad 39A and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

KENNEDY SPACE CENTER, FLA. - Viewed across the turn basin in the Launch Complex 39 Area, the crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, away from the Vehicle Assembly Building (VAB). The journey is in support of engineering analysis vibration tests on the crawler and MLP. The water on the right of the crawlerway is the Banana River. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

NASA Image and Video Library

2003-11-17

KENNEDY SPACE CENTER, FLA. - Viewed across the turn basin in the Launch Complex 39 Area, the crawler transporter slowly moves the Mobile Launcher Platform (MLP), carrying a set of twin solid rocket boosters, away from the Vehicle Assembly Building (VAB). The journey is in support of engineering analysis vibration tests on the crawler and MLP. The water on the right of the crawlerway is the Banana River. The crawler is moving at various speeds up to 1 mph in an effort to achieve vibration data gathering goals as it leaves the VAB and then returns. The boosters are braced at the top for stability. The primary purpose of these rollout tests is to gather data to develop future maintenance requirements on the transport equipment and the flight hardware. Various parts of the MLP and crawler transporter have been instrumented with vibration data collection equipment.

Compression selective solid-state chemistry

NASA Astrophysics Data System (ADS)

Hu, Anguang

Compression selective solid-state chemistry refers to mechanically induced selective reactions of solids under thermomechanical extreme conditions. Advanced quantum solid-state chemistry simulations, based on density functional theory with localized basis functions, were performed to provide a remarkable insight into bonding pathways of high-pressure chemical reactions in all agreement with experiments. These pathways clearly demonstrate reaction mechanisms in unprecedented structural details, showing not only the chemical identity of reactive intermediates but also how atoms move along the reaction coordinate associated with a specific vibrational mode, directed by induced chemical stress occurred during bond breaking and forming. It indicates that chemical bonds in solids can break and form precisely under compression as we wish. This can be realized through strongly coupling of mechanical work to an initiation vibrational mode when all other modes can be suppressed under compression, resulting in ultrafast reactions to take place isothermally in a few femtoseconds. Thermodynamically, such reactions correspond to an entropy minimum process on an isotherm where the compression can force thermal expansion coefficient equal to zero. Combining a significantly brief reaction process with specific mode selectivity, both statistical laws and quantum uncertainty principle can be bypassed to precisely break chemical bonds, establishing fundamental principles of compression selective solid-state chemistry. Naturally this leads to understand the ''alchemy'' to purify, grow, and perfect certain materials such as emerging novel disruptive energetics.

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

PubMed

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

2017-04-30

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

Software-centric View on OVMS for LBT

NASA Astrophysics Data System (ADS)

Trowitzsch, J.; Borelli, J.; Pott, J.; Kürster, M.

2012-09-01

The performance of infrared interferometry (IF) and adaptive optics (AO) strongly depends on the mitigation and correction of telescope vibrations. Therefore, at the Large Binocular Telescope (LBT) the OVMS, the Optical Path Difference and Vibration Monitoring System, is being installed. It is meant to ensure suitable conditions for adaptive optics and interferometry. The vibration information is collected from accelerometers that are distributed over the optical elements of the LBT. The collected vibration measurements are converted into tip-tilt and optical path difference data. That data is utilized in the control strategies of the LBT adaptive secondary mirrors and the beam combining interferometers, LINC-NIRVANA and LBTI. Within the OVMS the software part is responsibility of the LINC-NIRVANA team at MPIA Heidelberg. It comprises the software for the real-time data acquisition from the accelerometers as well as the related telemetry interface and the vibration monitoring quick look tools. The basic design ideas, implementation details and special features are explained here.

Non-random walk diffusion enhances the sink strength of semicoherent interfaces

DOE PAGES

Vattré, A.; Jourdan, T.; Ding, H.; ...

2016-01-29

Clean, safe and economical nuclear energy requires new materials capable of withstanding severe radiation damage. One strategy of imparting radiation resistance to solids is to incorporate into them a high density of solid-phase interfaces capable of absorbing and annihilating radiation-induced defects. Here we show that elastic interactions between point defects and semicoherent interfaces lead to a marked enhancement in interface sink strength. Our conclusions stem from simulations that integrate first principles, object kinetic Monte Carlo and anisotropic elasticity calculations. Surprisingly, the enhancement in sink strength is not due primarily to increased thermodynamic driving forces, but rather to reduced defect migrationmore » barriers, which induce a preferential drift of defects towards interfaces. The sink strength enhancement is highly sensitive to the detailed character of interfacial stresses, suggesting that ‘super-sink’ interfaces may be designed by optimizing interface stress fields. Lastly, such interfaces may be used to create materials with unprecedented resistance to radiation-induced damage.« less

In Situ STEM-EELS observation of nanoscale interfacial phenomena in all-solid-state batteries

DOE PAGES

Wang, Ziying; Santhanagopalan, Dhamodaran; Zhang, Wei; ...

2016-05-03

Behaviors of functional interfaces are crucial factors in the performance and safety of energy storage and conversion devices. Indeed, solid electrode–solid electrolyte interfacial impedance is now considered the main limiting factor in all-solid-state batteries rather than low ionic conductivity of the solid electrolyte. In this paper, we present a new approach to conducting in situ scanning transmission electron microscopy (STEM) coupled with electron energy loss spectroscopy (EELS) in order to uncover the unique interfacial phenomena related to lithium ion transport and its corresponding charge transfer. Our approach allowed quantitative spectroscopic characterization of a galvanostatically biased electrochemical system under in situmore » conditions. Using a LiCoO 2/LiPON/Si thin film battery, an unexpected structurally disordered interfacial layer between LiCoO 2 cathode and LiPON electrolyte was discovered to be inherent to this interface without cycling. During in situ charging, spectroscopic characterization revealed that this interfacial layer evolved to form highly oxidized Co ions species along with lithium oxide and lithium peroxide species. These findings suggest that the mechanism of interfacial impedance at the LiCoO 2/LiPON interface is caused by chemical changes rather than space charge effects. Finally, insights gained from this technique will shed light on important challenges of interfaces in all-solid-state energy storage and conversion systems and facilitate improved engineering of devices operated far from equilibrium.« less

Spectroscopic Studies of Molecular Systems relevant in Astrobiology

NASA Astrophysics Data System (ADS)

Fornaro, Teresa

2016-01-01

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

Infrared spectra of N2O-(ortho-D2)N and N2O-(HD)N clusters trapped in bulk solid parahydrogen.

PubMed

Lorenz, Britney D; Anderson, David T

2007-05-14

High-resolution infrared spectra of the clusters N2O-(ortho-D2)N and N2O-(HD)N, N=1-4, isolated in bulk solid parahydrogen at liquid helium temperatures are studied in the 2225 cm-1 region of the nu3 antisymmetric stretch of N2O. The clusters form during vapor deposition of separate gas streams of a precooled hydrogen mixture (ortho-D2para-H2 or HDpara-H2) and N2O onto a BaF2 optical substrate held at approximately 2.5 K in a sample-in-vacuum liquid helium cryostat. The cluster spectra reveal the N2O nu3 vibrational frequency shifts to higher energy as a function of N, and the shifts are larger for ortho-D2 compared to HD. These vibrational shifts result from the reduced translational zero-point energy for N2O solvated by the heavier hydrogen isotopomers. These spectra allow the N=0 peak at 2221.634 cm-1, corresponding to the nu3 vibrational frequency of N2O isolated in pure solid parahydrogen, to be assigned. The intensity of the N=0 absorption feature displays a strong temperature dependence, suggesting that significant structural changes occur in the parahydrogen solvation environment of N2O in the 1.8-4.9 K temperature range studied.

Whole body vibration exposure patterns in Canadian prairie farmers.

PubMed

Zeng, Xiaoke; Kociolek, Aaron M; Khan, Muhammad Idrees; Milosavljevic, Stephan; Bath, Brenna; Trask, Catherine

2017-08-01

Whole body vibration is a significant physical risk factor associated with low back pain. This study assessed farmers' exposure to whole body vibration on the Canadian prairies according to ISO 2631-1. Eighty-seven vibration measurements were collected with a triaxial accelerometer embedded in a rubber seat pad at the operator-seat interface of agricultural machinery, including tractors, combines, pickup trucks, grain trucks, sprayers, swathers, all-terrain vehicles, and skid steers. Whole body vibration was highest in the vertical axis, with a mean (range) frequency-weighted root mean squared acceleration of 0.43 m/s 2 (0.19-1.06 m/s 2 ). Mean crest factors exceeded 9 in all 3 axes, indicating high mechanical shock content. The vertical axis vibration dose value was 7.55 m/s 1.75 (2.18-37.59 m/s 1.75 ), with 41.4% of measurements within or above the health guidance caution zone. These high exposures in addition to an ageing agricultural workforce may increase health risks even further, particularly for the low back. Practitioner Summary: Agricultural workers are frequently exposed to whole body vibration while operating farm equipment, presenting a substantial risk to musculoskeletal health including the low back. Assessing vibration exposure is critical in promoting a safe occupational environment, and may inform interventions to reduce farmer's exposure to vibration.

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

NASA Astrophysics Data System (ADS)

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

2008-10-01

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

Combined inelastic neutron scattering and solid state DFT study of dynamics of hydrogen atoms in trioctahedral 1M phlogopite

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

Smrčok, Ľubomír; Kolesnikov, Alexander I; Rieder, Milan

2012-01-01

Inelastic neutron scattering (INS) was used to study vibrational dynamics of the hydrogen atoms in natural trioctahedral phlogopite, K0.93Na0.03(Mg2.47Fe0.22Al0.16Fe0.04Tl0.06)[Si2.84Al1.16]O10OH1.71F0.28Cl0.01, within the 50-1000 cm-1 energy range. The INS spectra collected using direct geometry spectrometer SEQUOIA at ORNL were interpreted by means of the solid-state DFT calculations covering both normal mode analysis and molecular dynamics. To optimize the structure and to calculate the vibrational modes under harmonic approximation both a hybrid PBE0 and the AM05 functional were used, while the molecular dynamics calculations (60ps/1fs) were performed only with the computationally less-demanding AM05 functional. The main contributions to the dominant band within ~750-550more » cm-1 are symmetric and antisymmetric Mg-O-H bending modes, overlapping with the skeletal stretching and bending modes causing weaker secondary movements of H atoms of inner hydroxyl groups. Signatures of the Mg-O-H bending modes appear down to ~400 cm-1, where a region of octahedra deformation modes starts. These deformations cause just shallow movements of the hydrogen atoms and are mirrored by the modes with close vibrational energies. The region from ~330 cm-1 down to the low energy end of the spectrum portrays induced vibrations of the H atoms caused by deformation of individual polyhedra, translational vibrations of the parts of the 2:1 layer relative one to another, and librational and translational vibrations of the layer. The main difference between the INS spectrum of dioctahedral Al-muscovite and trioctahedral Mg-phlogopite is that the Mg-O-H modes are all assigned to in-plane vibrations of the respective hydrogen atoms.« less

Characterizing liquid redistribution in a biphasic vibrating vocal fold using finite element analysis.

PubMed

Kvit, Anton A; Devine, Erin E; Jiang, Jack J; Vamos, Andrew C; Tao, Chao

2015-05-01

Vocal fold tissue is biphasic and consists of a solid extracellular matrix skeleton swelled with interstitial fluid. Interactions between the liquid and solid impact the material properties and stress response of the tissue. The objective of this study was to model the movement of liquid during vocal fold vibration and to estimate the volume of liquid accumulation and stress experienced by the tissue near the anterior-posterior midline, where benign lesions are observed to form. A three-dimensional biphasic finite element model of a single vocal fold was built to solve for the liquid velocity, pore pressure, and von Mises stress during and just after vibration using the commercial finite element software COMSOL Multiphysics (Version 4.3a, 2013, Structural Mechanics and Subsurface Flow Modules). Vibration was induced by applying direct load pressures to the subglottal and intraglottal surfaces. Pressure ranges, frequency, and material parameters were chosen based on those reported in the literature. Postprocessing included liquid velocity, pore pressure, and von Mises stress calculations as well as the frequency-stress and amplitude-stress relationships. Resulting time-averaged velocity vectors during vibration indicated liquid movement toward the midline of the fold, as well as upward movement in the inferior-superior direction. Pore pressure and von Misses stresses were higher in this region just after vibration. A linear relationship was found between the amplitude and pore pressure, whereas a nonlinear relationship was found between the frequency and pore pressure. Although this study had certain computational simplifications, it is the first biphasic finite element model to use a realistic geometry and demonstrate the ability to characterize liquid movement due to vibration. Results indicate that there is a significant amount of liquid that accumulates at the midline; however, the role of this accumulation still requires investigation. Further investigation of these mechanical factors may lend insight into the mechanism of benign lesion formation. Copyright © 2015 The Voice Foundation. Published by Elsevier Inc. All rights reserved.

Characterizing liquid redistribution in a biphasic vibrating vocal fold using finite element analysis

PubMed Central

Kvit, Anton A.; Devine, Erin E.; Vamos, Andrew C.; Tao, Chao; Jiang, Jack J.

2015-01-01

OBJECTIVE Vocal fold tissue is biphasic and consists of a solid extracellular matric skeleton swelled with interstitial fluid. Interactions between the liquid and solid impact the material properties and stress response of the tissue. The objective of this study was to model the movement of liquid during vocal fold vibration and estimate the volume of liquid accumulation and stress experienced by the tissue near the anterior-posterior midline, where benign lesions are observed to form. METHODS A three-dimensional biphasic finite element model of a single vocal fold was built to solve for the liquid velocity, pore pressure, and von Mises stress during and just after vibration using the commercial finite element software COMSOL Multiphysics (Version 4.3a, 2013, Structural Mechanics and Subsurface Flow Modules). Vibration was induced by applying direct-load pressures to the subglottal and intraglottal surfaces. Pressure ranges, frequency and material parameters were chosen based on those reported in the literature. Post-processing included liquid velocity, pore pressure and von Mises stress calculations, as well as the frequency-stress and amplitude-stress relationships. RESULTS Resulting time-averaged velocity vectors during vibration indicated liquid movement towards the midline of the fold, as upwards movement in the inferior-superior direction. Pore pressure and von Misses stresses were higher in this region just following vibration. A linear relationship was found between the amplitude and pore pressure, while a nonlinear relationship was found between the frequency and pore pressure. CONCLUSIONS While this study had certain computational simplifications, it is the first biphasic finite element model to employ a realistic geometry and demonstrated the ability to characterize liquid movement due to vibration. Results indicate that there is a significant amount of liquid that accumulates at the midline, however the role of this accumulation still requires investigation. Further investigation of these mechanical factors may lend insight into the mechanism of benign lesion formation. PMID:25619469

Combined inelastic neutron scattering and solid-state DFT study of dynamics of hydrogen atoms in trioctahedral 1 M phlogopite

NASA Astrophysics Data System (ADS)

Smrčok, L'ubomír; Kolesnikov, Alexander I.; Rieder, Milan

2012-10-01

Inelastic neutron scattering (INS) was used to study the vibrational dynamics of the hydrogen atoms in natural trioctahedral phlogopite, K0.93Na0.03(Mg2.47Fe0.22Al0.16Fe0.04Tl0.06)[Si2.84Al1.16]O10OH1.71F0.28Cl0.01, within the 50-1,000 cm-1 energy range. The INS spectra collected using direct geometry spectrometer SEQUOIA (ORNL) were interpreted by means of the solid-state DFT calculations covering both normal mode analysis and molecular dynamics. To optimize the structure and to calculate the vibrational modes under harmonic approximation, both a hybrid PBE0 and the AM05 functional were used, while the molecular dynamics calculations (60 ps/1 fs) were performed only with the computationally less-demanding AM05 functional. The main contributions to the dominant band within ~750-550 cm-1 are symmetric and antisymmetric Mg-O-H bending modes, overlapping with the skeletal stretching and bending modes causing weaker secondary movements of H atoms of inner hydroxyl groups. Signatures of the Mg-O-H bending modes appear down to ~400 cm-1, where a region of octahedra deformation modes starts. These deformations cause just shallow movements of the hydrogen atoms and are mirrored by the modes with close vibrational energies. The region from ~330 cm-1 down to the low-energy end of the spectrum portrays induced vibrations of the H atoms caused by deformation of individual polyhedra, translational vibrations of the parts of the 2:1 layer relative one to another, and librational and translational vibrations of the layer. The main difference between the INS spectrum of dioctahedral Al-muscovite and trioctahedral Mg-phlogopite is that the Mg-O-H modes are all assigned to in-plane vibrations of the respective hydrogen atoms.

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

NASA Astrophysics Data System (ADS)

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

2007-02-01

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

Spherical solid model system: Exact evaluation of the van der Waals interaction between a microscopic or submacroscopic spherical solid and a deformable fluid interface

NASA Astrophysics Data System (ADS)

Wang, Y. Z.; Wang, B.; Xiong, X. M.; Zhang, J. X.

2011-03-01

In many previous research work associated with studying the deformation of the fluid interface interacting with a solid, the theoretical calculation of the surface energy density on the deformed fluid interface (or its interaction surface pressure) is often approximately obtained by using the expression for the interaction energy per unit area (or pressure) between two parallel macroscopic plates, e.g. σ(D) = - A / 12 πD2or π(D) = - A / 6 πD3for the van der Waals (vdW) interaction, through invoking the Derjaguin approximation (DA). This approximation however would result in over- or even inaccurate-prediction of the interaction force and the corresponding deformation of the fluid interface due to the invalidation of Derjaguin approximation in cases of microscopic or submacroscopic solids. To circumvent the above limitations existing in the previous DA-based theoretical work, a more accurate and quantitative theoretical model, available for exactly calculating the vdW-induced deformation of a planar fluid interface interacting with a sphere, and the interaction forces taking into account its change, is presented in this paper. The validity and advantage of the new mathematical and physical technique is rigorously verified by comparison with the numerical results on basis of the previous Paraboloid solid (PS) model and the Hamaker's sphere-flat expression (viz. F = - 2 Aa3 / (3 D2( D + 2 a) 2)), as well as its well-known DA-based general form of F / a = - A / 6z p02.