Studies of electrode structures and dynamics using coherent X-ray scattering and imaging

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

You, H.; Liu, Y.; Ulvestad, A.

2017-08-01

Electrochemical systems studied in situ with advanced surface X-ray scattering techniques are reviewed. The electrochemical systems covered include interfaces of single-crystals and nanocrystals with respect to surface modification, aqueous dissolution, surface reconstruction, and electrochemical double layers. An emphasis will be given on recent results by coherent X-ray techniques such as X-ray photon correlation spectroscopy, Bragg coherent diffraction imaging, and surface ptychography.

Enhanced dynamics of hydrated tRNA on nanodiamond surfaces: A combined neutron scattering and MD simulation study

DOE PAGES

Dhindsa, Gurpreet K.; Bhowmik, Debsindhu; Goswami, Monojoy; ...

2016-09-01

Nontoxic, biocompatible nanodiamonds (ND) have recently been implemented in rational, systematic design of optimal therapeutic use in nanomedicines. However, hydrophilicity of the ND surface strongly influences structure and dynamics of biomolecules that restrict in situ applications of ND. Therefore, fundamental understanding of the impact of hydrophilic ND surface on biomolecules at the molecular level is essential. For tRNA, we observe an enhancement of dynamical behavior in the presence of ND contrary to generally observed slow motion at strongly interacting interfaces. We took advantage of neutron scattering experiments and computer simulations to demonstrate this atypical faster dynamics of tRNA on NDmore » surface. The strong attractive interactions between ND, tRNA, and water give rise to unlike dynamical behavior and structural changes of tRNA in front of ND compared to without ND. As a result, our new findings may provide new design principles for safer, improved drug delivery platforms.« less

Quasiparticle Scattering in the Rashba Semiconductor BiTeBr: The Roles of Spin and Defect Lattice Site.

PubMed

Butler, Christopher John; Yang, Po-Ya; Sankar, Raman; Lien, Yen-Neng; Lu, Chun-I; Chang, Luo-Yueh; Chen, Chia-Hao; Wei, Ching-Ming; Chou, Fang-Cheng; Lin, Minn-Tsong

2016-09-28

Observations of quasiparticle interference have been used in recent years to examine exotic carrier behavior at the surfaces of emergent materials, connecting carrier dispersion and scattering dynamics to real-space features with atomic resolution. We observe quasiparticle interference in the strongly Rashba split 2DEG-like surface band found at the tellurium termination of BiTeBr and examine two mechanisms governing quasiparticle scattering: We confirm the suppression of spin-flip scattering by comparing measured quasiparticle interference with a spin-dependent elastic scattering model applied to the calculated spectral function. We also use atomically resolved STM maps to identify point defect lattice sites and spectro-microscopy imaging to discern their varying scattering strengths, which we understand in terms of the calculated orbital characteristics of the surface band. Defects on the Bi sublattice cause the strongest scattering of the predominantly Bi 6p derived surface band, with other defects causing nearly no scattering near the conduction band minimum.

Finding electromagnetic and chemical enhancement factors of surface-enhanced Raman scattering.

PubMed

Dvoynenko, Mykhaylo M; Wang, Juen-Kai

2007-12-15

The authors report two methods to determine electromagnetic and chemical enhancement factors in surface-enhanced Raman scattering (SERS), which are based on saturation property and decay dynamics of photoluminescence and concurrent measurements of photoluminescence and resonance Raman scattering intensities. Considerations for experimental implementation are discussed. This study is expected to facilitate the understanding of SERS mechanisms and the advancement of the usage of SERS in chemical and biological sensor applications.

Dynamics of Phenanthrenequinone on Carbon Nano-Onion Surfaces Probed by Quasielastic Neutron Scattering

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

Anjos, Daniela M; Mamontov, Eugene; Brown, Gilbert M

We used quasielastic neutron scattering (QENS) to study the dynamics of phenanthrenequinone (PQ) on the surface of onion-like carbon (OLC), or so called carbon onions, as a function of surface coverage and temperature. For both the high- and low-coverage samples, we observed two diffusion processes; a faster process and nearly an order of magnitude slower process. On the high-coverage surface, the slow diffusion process is of long-range translational character, whereas the fast diffusion process is spatially localized on the length scale of ~ 4.7 . On the low-coverage surface, both diffusion processes are spatially localized; on the same length scalemore » of ~ 4.7 for the fast diffusion and a somewhat larger length scale for the slow diffusion. Arrhenius temperature dependence is observed except for the long-range diffusion on the high-coverage surface. We attribute the fast diffusion process to the generic localized in-cage dynamics of PQ molecules, and the slow diffusion process to the long-range translational dynamics of PQ molecules, which, depending on the coverage, may be either spatially restricted, or long-range. On the low-coverage surface, uniform surface coverage is not attained, and the PQ molecules experience the effect of spatial constraints on their long-range translational dynamics. Unexpectedly, the dynamics of PQ molecules on OLC as a function of temperature and surface coverage bears qualitative resemblance to the dynamics of water molecules on oxide surfaces, including practically temperature-independent residence times for the low-coverage surface. The dynamics features that we observed may be universal across different classes of surface adsorbates.« less

Classical theory of atom-surface scattering: The rainbow effect

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador; Pollak, Eli

2012-07-01

The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the “washboard model” in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.

Classical theory of atom-surface scattering: The rainbow effect

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador; Pollak, Eli

The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the "washboard model" in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.

Doppler spectra of airborne ultrasound forward scattered by the rough surface of open channel turbulent water flows.

PubMed

Dolcetti, Giulio; Krynkin, Anton

2017-11-01

Experimental data are presented on the Doppler spectra of airborne ultrasound forward scattered by the rough dynamic surface of an open channel turbulent flow. The data are numerically interpreted based on a Kirchhoff approximation for a stationary random water surface roughness. The results show a clear link between the Doppler spectra and the characteristic spatial and temporal scales of the water surface. The decay of the Doppler spectra is proportional to the velocity of the flow near the surface. At higher Doppler frequencies the measurements show a less steep decrease of the Doppler spectra with the frequency compared to the numerical simulations. A semi-empirical equation for the spectrum of the surface elevation in open channel turbulent flows over a rough bed is provided. The results of this study suggest that the dynamic surface of open channel turbulent flows can be characterized remotely based on the Doppler spectra of forward scattered airborne ultrasound. The method does not require any equipment to be submerged in the flow and works remotely with a very high signal to noise ratio.

Scattering of water from the glycerol liquid-vacuum interface

NASA Technical Reports Server (NTRS)

Benjamin, I.; Wilson, M. A.; Pohorille, A.; Nathanson, G. M.

1995-01-01

Molecular dynamics calculations of the scattering of D2O from the glycerol surface at different collision energies are reported. The results for the trapping probabilities and energy transfer are in good agreement with experiments. The calculations demonstrate that the strong attractive forces between these two strongly hydrogen bonding molecules have only a minor effect on the initial collision dynamics. The trapping probability is influenced to a significant extent by the repulsive hard sphere-like initial encounter with the corrugated surface and, only at a later stage, by the efficiency of energy flow in the multiple interactions between the water and the surface molecules.

Atomic and Molecular Beam Scattering: Characterizing Structure and Dynamics of Hybrid Organic-Semiconductor Interfaces and Introducing Novel Isotope Separation Techniques

NASA Astrophysics Data System (ADS)

Nihill, Kevin John

This thesis details a range of experiments and techniques that use the scattering of atomic beams from surfaces to both characterize a variety of interfaces and harness mass-specific scattering conditions to separate and enrich isotopic components in a mixture of gases. Helium atom scattering has been used to characterize the surface structure and vibrational dynamics of methyl-terminated Ge(111), thereby elucidating the effects of organic termination on a rigid semiconductor interface. Helium atom scattering was employed as a surface-sensitive, non-destructive probe of the surface. By means of elastic gas-surface diffraction, this technique is capable of providing measurements of atomic spacing, step height, average atomic displacement as a function of surface temperature, gas-surface potential well depth, and surface Debye temperature. Inelastic time-of-flight studies provide highly resolved energy exchange measurements between helium atoms and collective lattice vibrations, or phonons; a collection of these measurements across a range of incident kinematic parameters allowed for a thorough mapping of low-energy phonons (e.g., the Rayleigh wave) across the surface Brillouin zone and subsequent comparison with complementary theoretical calculations. The scattering of molecular beams - here, hydrogen and deuterium from methyl-terminated Si(111) - enables the measurement of the anisotropy of the gas-surface interaction potential through rotationally inelastic diffraction (RID), whereby incident atoms can exchange internal energy between translational and rotational modes and diffract into unique angular channels as a result. The probability of rotational excitations as a function of incident energy and angle were measured and compared with electronic structure and scattering calculations to provide insight into the gas-surface interaction potential and hence the surface charge density distribution, revealing important details regarding the interaction of H2 with an organic-functionalized semiconductor interface. Aside from their use as probes for surface structure and dynamics, atomic beam sources are also demonstrated to enable the efficient separation of gaseous mixtures of isotopes by means of diffraction and differential condensation. In the former method, the kinematic conditions for elastic diffraction result in an incident beam of natural abundance neon diffracting into isotopically distinct angles, resulting in the enrichment of a desired isotope; this purification can be improved by exploiting the difference in arrival times of the two isotopes at a given final angle. In the latter method, the identical incident velocities of coexpanded isotopes lead to minor but important differences in their incident kinetic energies, and thus their probability of adsorbing on a sufficiently cold surface, resulting in preferential condensation of a given isotope that depends on the energy of the incident beam. Both of these isotope separation techniques are made possible by the narrow velocity distribution and velocity seeding effect offered only by high-Mach number supersonic beam sources. These experiments underscore the utility of supersonically expanded atomic and molecular beam sources as both extraordinarily precise probes of surface structure and dynamics and as a means for high-throughput, non-dissociative isotopic enrichment methods.

Dynamical resonances in the fluorine atom reaction with the hydrogen molecule.

PubMed

Yang, Xueming; Zhang, Dong H

2008-08-01

[Reaction: see text]. The concept of transition state has played a crucial role in the field of chemical kinetics and reaction dynamics. Resonances in the transition state region are important in many chemical reactions at reaction energies near the thresholds. Detecting and characterizing isolated reaction resonances, however, have been a major challenge in both experiment and theory. In this Account, we review the most recent developments in the study of reaction resonances in the benchmark F + H 2 --> HF + H reaction. Crossed molecular beam scattering experiments on the F + H 2 reaction have been carried out recently using the high-resolution, highly sensitive H-atom Rydberg tagging technique with HF rovibrational states almost fully resolved. Pronounced forward scattering for the HF (nu' = 2) product has been observed at the collision energy of 0.52 kcal/mol in the F + H 2 (j = 0) reaction. Quantum dynamical calculations based on two new potential energy surfaces, the Xu-Xie-Zhang (XXZ) surface and the Fu-Xu-Zhang (FXZ) surface, show that the observed forward scattering of HF (nu' = 2) in the F + H 2 reaction is caused by two Feshbach resonances (the ground resonance and first excited resonance). More interestingly, the pronounced forward scattering of HF (nu' = 2) at 0.52 kcal/mol is enhanced considerably by the constructive interference between the two resonances. In order to probe the resonance potential more accurately, the isotope substituted F + HD --> HF + D reaction has been studied using the D-atom Rydberg tagging technique. A remarkable and fast changing dynamical picture has been mapped out in the collision energy range of 0.3-1.2 kcal/mol for this reaction. Quantum dynamical calculations based on the XXZ surface suggest that the ground resonance on this potential is too high in comparison with the experimental results of the F + HD reaction. However, quantum scattering calculations on the FXZ surface can reproduce nearly quantitatively the resonance picture of the F + HD reaction observed in the experiment. It is clear that the dynamics of the F + HD reaction below the threshold was dominated by the ground resonance state. Furthermore, the forward scattering HF (nu' = 3) channel from the F + H 2 ( j = 0) reaction was investigated and was attributed mainly to a slow-down mechanism over the centrifugal exit barrier, with small contributions from a shape resonance mechanism in a narrow collision energy range. A striking effect of the reagent rotational excitation on resonance was also observed in F + H 2 ( j = 1), in comparison with F + H 2 ( j = 0). From these concerted experimental and theoretical studies, a clear physical picture of the reaction resonances in this benchmark reaction has emerged, providing a textbook example of dynamical resonances in elementary chemical reactions.

Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H2 on Ag(111)

NASA Astrophysics Data System (ADS)

Maurer, Reinhard J.; Jiang, Bin; Guo, Hua; Tully, John C.

2017-06-01

Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on the fly from density functional theory, we find strong mode dependence and a dominance of nonadiabatic energy loss along the bond stretch coordinate for scattering and dissociative chemisorption of H2 on the Ag(111) surface. Exemplary trajectories with varying initial conditions indicate that this mode specificity translates into modulated energy loss during a dissociative chemisorption event. Despite minor nonadiabatic energy loss of about 5%, the directionality of friction forces induces dynamical steering that affects individual reaction outcomes, specifically for low-incidence energies and vibrationally excited molecules. Mode-specific friction induces enhanced loss of rovibrational rather than translational energy and will be most visible in its effect on final energy distributions in molecular scattering experiments.

Tin particle size measurements in high explosively driven shockwave experiments using Mie scattering method

NASA Astrophysics Data System (ADS)

Monfared, Shabnam; Buttler, William; Schauer, Martin; Lalone, Brandon; Pack, Cora; Stevens, Gerald; Stone, Joseph; Special Technologies Laboratory Collaboration; Los Alamos National Laboratory Team

2014-03-01

Los Alamos National Laboratory is actively engaged in the study of material failure physics to support the hydrodynamic models development, where an important failure mechanism of explosively shocked metals causes mass ejection from the backside of a shocked surface with surface perturbations. Ejecta models are in development for this situation. Our past work has clearly shown that the total ejected mass and mass-velocity distribution sensitively link to the wavelength and amplitude of these perturbations. While we have had success developing ejecta mass and mass-velocity models, we need to better understand the size and size-velocity distributions of the ejected mass. To support size measurements we have developed a dynamic Mie scattering diagnostic based on a CW laser that permits measurement of the forward attenuation cross-section combined with a dynamic mass-density and mass-velocity distribution, as well as a measurement of the forward scattering cross-section at 12 angles (5- 32.5 degrees) in increments of 2.5 degrees. We compare size distribution followed from Beers law with attenuation cross-section and mass measurement to the dynamic size distribution determined from scattering cross-section alone. We report results from our first quality experiments.

Optical fiber humidity sensor based on evanescent-wave scattering.

PubMed

Xu, Lina; Fanguy, Joseph C; Soni, Krunal; Tao, Shiquan

2004-06-01

The phenomenon of evanescent-wave scattering (EWS) is used to design an optical-fiber humidity sensor. Porous solgel silica (PSGS) coated on the surface of a silica optical-fiber core scatters evanescent waves that penetrate the coating layer. Water molecules in the gas phase surrounding the optical fiber can be absorbed into the inner surface of the pores of the porous silica. The absorbed water molecules form a thin layer of liquid water on the inner surface of the porous silica and enhance the EWS. The amount of water absorbed into the PSGS coating is in dynamic equilibrium with the water-vapor pressure in the gas phase. Therefore the humidity in the air can be quantitatively determined with fiber-optic EWS caused by the PSGS coating. The humidity sensor reported here is fast in response, reversible, and has a wide dynamic range. The possible interference caused by EWS to an optical-fiber gas sensor with a reagent-doped PSGS coating as a transducer is also discussed.

Quantum-state resolved reactive scattering at the gas-liquid interface: F+squalane (C30H62) dynamics via high-resolution infrared absorption of nascent HF(v,J).

PubMed

Zolot, Alexander M; Dagdigian, Paul J; Nesbitt, David J

2008-11-21

Exothermic chemical reaction dynamics at the gas-liquid interface have been investigated by colliding a supersonic beam of F atoms [E(com)=0.7(3) kcalmol] with a continuously refreshed liquid hydrocarbon (squalane) surface under high vacuum conditions. Absolute HF(v,J) product densities are determined by infrared laser absorption spectroscopy, with velocity distributions along the probe axis derived from high resolution Dopplerimetry. Nascent HF(v

Quantum-state resolved reactive scattering at the gas-liquid interface: F +squalane (C30H62) dynamics via high-resolution infrared absorption of nascent HF(v,J)

NASA Astrophysics Data System (ADS)

Zolot, Alexander M.; Dagdigian, Paul J.; Nesbitt, David J.

2008-11-01

Exothermic chemical reaction dynamics at the gas-liquid interface have been investigated by colliding a supersonic beam of F atoms [Ecom=0.7(3)kcal/mol] with a continuously refreshed liquid hydrocarbon (squalane) surface under high vacuum conditions. Absolute HF(v,J) product densities are determined by infrared laser absorption spectroscopy, with velocity distributions along the probe axis derived from high resolution Dopplerimetry. Nascent HF(v ⩽3) products are formed in a highly nonequilibrium (inverted) vibrational distribution [⟨Evib⟩=13.2(2)kcal/mol], reflecting insufficient time for complete thermal accommodation with the surface prior to desorption. Colder, but still non-Boltzmann, rotational state populations [⟨Erot⟩=1.0(1)kcal/mol] indicate that some fraction of molecules directly scatter into the gas phase without rotationally equilibrating with the surface. Nascent HF also recoils from the liquid surface with excess translational energy, resulting in Doppler broadened linewidths that increase systematically with internal HF excitation. The data are consistent with microscopic branching in HF-surface dynamics following the reactive event, with (i) a direct reactive scattering fraction of newly formed product molecules leaving the surface promptly and (ii) a trapping desorption fraction that accommodates rotationally (though still not vibrationally) with the bulk liquid. Comparison with analogous gas phase F +hydrocarbon processes reveals that the liquid acts as a partial "heat sink" for vibrational energy flow on the time scale of the chemical reaction event.

Time-independent quantum dynamics for diatom-surface scattering

NASA Astrophysics Data System (ADS)

Saalfrank, Peter; Miller, William H.

1993-06-01

Two time-independent quantum reactive scattering methods, namely, the S-matrix Kohn technique to compute the full S-matrix, and the absorbing boundary Green's function method to compute cumulative reaction probabilities, are applied here to the case of diatom-surface scattering. In both cases a discrete variable representation for the operators is used. We test the methods for two- and three-dimensional uncorrugated potential energy surfaces, which have been used earlier by Halstead et al. [J. Chem. Phys. 93, 2359 (1990)] and by Sheng et al. [J. Chem. Phys. 97, 684 (1992)] in studies of H2 dissociating on metal substrates with theoretical techniques different from those applied here. We find overall but not always perfect agreement with these earlier studies. Based on ab initio data and experiment, a new, six-dimensional potential energy surface for the dissociative chemisorption of H2 on Ni(100) is proposed. Two- and three-dimensional cuts through the new potential are performed to illustrate special dynamical aspects of this particular molecule-surface reaction: (i) the role of corrugation effects, (ii) the importance of the ``cartwheel'' rotation of H2, and (iii) the role of the ``helicopter'' degree of freedom for the adsorbing molecule.

Microscopic modeling of gas-surface scattering. I. A combined molecular dynamics-rate equation approach

NASA Astrophysics Data System (ADS)

Filinov, A.; Bonitz, M.; Loffhagen, D.

2018-06-01

A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom fractions that are either adsorbed or scattered into the continuum is investigated in detail. We demonstrate that for this description one has to consider trapped, quasi-trapped and scattering states, and present an energetic definition of these states. The rate equations contain the transition probabilities between the states. We demonstrate how these rate equations can be derived from kinetic theory. Moreover, we present a rigorous way to determine the transition probabilities from a microscopic analysis of the particle trajectories generated by MD simulations. Once the system reaches quasi-equilibrium, the rates converge to stationary values, and the subsequent thermal adsorption/desorption dynamics is completely described by the rate equations without the need to perform further time-consuming MD simulations. As a proof of concept of our approach, MD simulations for argon atoms interacting with a platinum (111) surface are presented. A detailed deterministic trajectory analysis is performed, and the transition rates are constructed. The dependence of the rates on the incidence conditions and the lattice temperature is analyzed. Based on this example, we analyze the time scale of the gas-surface system to approach the quasi-stationary state. The MD-RE model has great relevance for the plasma-surface modeling as it makes an extension of accurate simulations to long, experimentally relevant time scales possible. Its application to the computation of atomic sticking probabilities is given in the second part (paper II).

Ultrafast surface carrier dynamics in the topological insulator Bi₂Te₃.

PubMed

Hajlaoui, M; Papalazarou, E; Mauchain, J; Lantz, G; Moisan, N; Boschetto, D; Jiang, Z; Miotkowski, I; Chen, Y P; Taleb-Ibrahimi, A; Perfetti, L; Marsi, M

2012-07-11

We discuss the ultrafast evolution of the surface electronic structure of the topological insulator Bi(2)Te(3) following a femtosecond laser excitation. Using time and angle-resolved photoelectron spectroscopy, we provide a direct real-time visualization of the transient carrier population of both the surface states and the bulk conduction band. We find that the thermalization of the surface states is initially determined by interband scattering from the bulk conduction band, lasting for about 0.5 ps; subsequently, few picoseconds are necessary for the Dirac cone nonequilibrium electrons to recover a Fermi-Dirac distribution, while their relaxation extends over more than 10 ps. The surface sensitivity of our measurements makes it possible to estimate the range of the bulk-surface interband scattering channel, indicating that the process is effective over a distance of 5 nm or less. This establishes a correlation between the nanoscale thickness of the bulk charge reservoir and the evolution of the ultrafast carrier dynamics in the surface Dirac cone.

Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study.

PubMed

Kolb, Brian; Guo, Hua

2016-07-07

Scattering and dissociative chemisorption of DCl on Au(111) are investigated using ab initio molecular dynamics with a slab model, in which the top two layers of Au are mobile. Substantial kinetic energy loss in the scattered DCl is found, but the amount of energy transfer is notably smaller than that observed in the experiment. On the other hand, the dissociative chemisorption probability reproduces the experimental trend with respect to the initial kinetic energy, but is about one order of magnitude larger than the reported initial sticking probability. While the theory-experiment agreement is significantly improved from the previous rigid surface model, the remaining discrepancies are still substantial, calling for further scrutiny in both theory and experiment.

Effective surface Debye temperature for NiMnSb(100) epitaxial films

NASA Astrophysics Data System (ADS)

Borca, C. N.; Komesu, Takashi; Jeong, Hae-kyung; Dowben, P. A.; Ristoiu, D.; Hordequin, Ch.; Pierre, J.; Nozières, J. P.

2000-07-01

The surface Debye temperature of the NiMnSb (100) epitaxial films has been obtained using low energy electron diffraction, inverse photoemission, and core-level photoemission. The normal dynamic motion of the (100) surface results in a value for the effective surface Debye temperature of 145±13 K. This is far smaller than the bulk Debye temperature of 312±5 K obtained from wave vector dependent inelastic neutron scattering. The large difference between these measures of surface and bulk dynamic motion indicates a soft and compositionally different (100) surface.

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)

Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111).

PubMed

Kroes, Geert-Jan; Pavanello, Michele; Blanco-Rey, María; Alducin, Maite; Auerbach, Daniel J

2014-08-07

Energy loss from the translational motion of an atom or molecule impinging on a metal surface to the surface may determine whether the incident particle can trap on the surface, and whether it has enough energy left to react with another molecule present at the surface. Although this is relevant to heterogeneous catalysis, the relative extent to which energy loss of hot atoms takes place to phonons or electron-hole pair (ehp) excitation, and its dependence on the system's parameters, remain largely unknown. We address these questions for two systems that present an extreme case of the mass ratio of the incident atom to the surface atom, i.e., H + Cu(111) and H + Au(111), by presenting adiabatic ab initio molecular dynamics (AIMD) predictions of the energy loss and angular distributions for an incidence energy of 5 eV. The results are compared to the results of AIMDEFp calculations modeling energy loss to ehp excitation using an electronic friction ("EF") model applied to the AIMD trajectories, so that the energy loss to the electrons is calculated "post" ("p") the computation of the AIMD trajectory. The AIMD calculations predict average energy losses of 0.38 eV for Cu(111) and 0.13-0.14 eV for Au(111) for H-atoms that scatter from these surfaces without penetrating the surface. These energies closely correspond with energy losses predicted with Baule models, which is suggestive of structure scattering. The predicted adiabatic integral energy loss spectra (integrated over all final scattering angles) all display a lowest energy peak at an energy corresponding to approximately 80% of the average adiabatic energy loss for non-penetrative scattering. In the adiabatic limit, this suggests a way of determining the approximate average energy loss of non-penetratively scattered H-atoms from the integral energy loss spectrum of all scattered H-atoms. The AIMDEFp calculations predict that in each case the lowest energy loss peak should show additional energy loss in the range 0.2-0.3 eV due to ehp excitation, which should be possible to observe. The average non-adiabatic energy losses for non-penetrative scattering exceed the adiabatic losses to phonons by 0.9-1.0 eV. This suggests that for scattering of hyperthermal H-atoms from coinage metals the dominant energy dissipation channel should be to ehp excitation. These predictions can be tested by experiments that combine techniques for generating H-atom beams that are well resolved in translational energy and for detecting the scattered atoms with high energy-resolution.

Study on elucidation of bactericidal effects induced by laser beam irradiation Measurement of dynamic stress on laser irradiated surface

NASA Astrophysics Data System (ADS)

Furumoto, Tatsuaki; Kasai, Atsushi; Tachiya, Hiroshi; Hosokawa, Akira; Ueda, Takashi

2010-09-01

In dental treatment, many types of laser beams have been used for various surgical treatments, and the influences of laser beam irradiation on bactericidal effect have been investigated. However, most of the work has been performed by irradiating to an agar plate with the colony of bacteria, and very few studies have been reported on the physical mechanism of bactericidal effects induced by laser beam irradiation. This paper deals with the measurement of dynamic stress induced in extracted human enamel by irradiation with Nd:YAG laser beams. Laser beams can be delivered to the enamel surface through a quartz optical fiber. Dynamic stress induced in the specimen using elastic wave propagation in a cylindrical long bar made of aluminum alloy is measured. Laser induced stress intensity is evaluated from dynamic strain measured by small semiconductor strain gauges. Carbon powder and titanium dioxide powder were applied to the human enamel surface as absorbents. Additionally, the phenomenon of laser beam irradiation to the human enamel surface was observed with an ultrahigh speed video camera. Results showed that a plasma was generated on the enamel surface during laser beam irradiation, and the melted tissues were scattered in the vertical direction against the enamel surface with a mushroom-like wave. Averaged scattering velocity of the melted tissues was 25.2 m/s. Induced dynamic stress on the enamel surface increased with increasing laser energy in each absorbent. Induced dynamic stresses with titanium dioxide powder were superior to those with carbon powder. Induced dynamic stress was related to volume of prepared cavity, and induced stress for the removal of unit volume of human enamel was 0.03 Pa/mm 3.

Studies of Mineral-Water Surfaces

NASA Astrophysics Data System (ADS)

Ross, Nancy L.; Spencer, Elinor C.; Levchenko, Andrey A.; Kolesnikov, Alexander I.; Wesolowski, David J.; Cole, David R.; Mamontov, Eugene; Vlcek, Lukas

In this chapter we discuss the application of inelastic and quasielastic neutron scattering to the elucidation of the structure, energetics, and dynamics of water confined on the surfaces of mineral oxide nanoparticles. We begin by highlighting recent advancements in this active field of research before providing a brief review of the theory underpinning inelastic neutron scattering (INS) and quasielastic neutron scattering (QENS) techniques. We then discuss examples illustrating the use of neutron scattering methods for studying hydration layers that are an integral part of the nanoparticle structure. The first investigation of this kind, namely the INS analysis of hydrated ZrO2 nanoparticles, is described, as well as a later, complementary QENS study that allowed for the dynamics of diffusion of the water molecules within the hydration layer to be examined in detail. The diverse range of information available from INS experiments is illustrated by a recent study combining INS with calorimetric experiments that elucidated the thermodynamic properties of adsorbed water on anatase (TiO2) nanoparticles. To emphasize the importance of molecular dynamics (MD) simulations for deconvoluting complex QENS spectra, we describe both the MD and the QENS analysis of rutile (TiO2) and cassiterite (SnO2) nanoparticle systems and show that, when combined, data obtained by these two complementary methods can provide a complete description of the motion of the water molecules on the nanoparticle surface. We close with a glimpse into the future for this thriving field of research.

Quantum dynamics of hydrogen atoms on graphene. II. Sticking.

PubMed

Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H; Burghardt, Irene; Martinazzo, Rocco

2015-09-28

Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (∼0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

Quantum dynamics of hydrogen atoms on graphene. II. Sticking

NASA Astrophysics Data System (ADS)

Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H.; Burghardt, Irene; Martinazzo, Rocco

2015-09-01

Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (˜0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

Quantum state-resolved energy transfer dynamics at gas-liquid interfaces: IR laser studies of CO2 scattering from perfluorinated liquids.

PubMed

Perkins, Bradford G; Häber, Thomas; Nesbitt, David J

2005-09-01

An apparatus for detailed study of quantum state-resolved inelastic energy transfer dynamics at the gas-liquid interface is described. The approach relies on supersonic jet-cooled molecular beams impinging on a continuously renewable liquid surface in a vacuum and exploits sub-Doppler high-resolution laser absorption methods to probe rotational, vibrational, and translational distributions in the scattered flux. First results are presented for skimmed beams of jet-cooled CO(2) (T(beam) approximately 15 K) colliding at normal incidence with a liquid perfluoropolyether (PFPE) surface at E(inc) = 10.6(8) kcal/mol. The experiment uses a tunable Pb-salt diode laser for direct absorption on the CO(2) nu(3) asymmetric stretch. Measured rotational distributions in both 00(0)0 and 01(1)0 vibrational manifolds indicate CO(2) inelastically scatters from the liquid surface into a clearly non-Boltzmann distribution, revealing nonequilibrium dynamics with average rotational energies in excess of the liquid (T(s) = 300 K). Furthermore, high-resolution analysis of the absorption profiles reveals that Doppler widths correspond to temperatures significantly warmer than T(s) and increase systematically with the J rotational state. These rotational and translational distributions are consistent with two distinct gas-liquid collision pathways: (i) a T approximately 300 K component due to trapping-desorption (TD) and (ii) a much hotter distribution (T approximately 750 K) due to "prompt" impulsive scattering (IS) from the gas-liquid interface. By way of contrast, vibrational populations in the CO(2) bending mode are inefficiently excited by scattering from the liquid, presumably reflecting much slower T-V collisional energy transfer rates.

Stochastic analysis of surface roughness models in quantum wires

NASA Astrophysics Data System (ADS)

Nedjalkov, Mihail; Ellinghaus, Paul; Weinbub, Josef; Sadi, Toufik; Asenov, Asen; Dimov, Ivan; Selberherr, Siegfried

2018-07-01

We present a signed particle computational approach for the Wigner transport model and use it to analyze the electron state dynamics in quantum wires focusing on the effect of surface roughness. Usually surface roughness is considered as a scattering model, accounted for by the Fermi Golden Rule, which relies on approximations like statistical averaging and in the case of quantum wires incorporates quantum corrections based on the mode space approach. We provide a novel computational approach to enable physical analysis of these assumptions in terms of phase space and particles. Utilized is the signed particles model of Wigner evolution, which, besides providing a full quantum description of the electron dynamics, enables intuitive insights into the processes of tunneling, which govern the physical evolution. It is shown that the basic assumptions of the quantum-corrected scattering model correspond to the quantum behavior of the electron system. Of particular importance is the distribution of the density: Due to the quantum confinement, electrons are kept away from the walls, which is in contrast to the classical scattering model. Further quantum effects are retardation of the electron dynamics and quantum reflection. Far from equilibrium the assumption of homogeneous conditions along the wire breaks even in the case of ideal wire walls.

Investigating the interfacial dynamics of thin films

NASA Astrophysics Data System (ADS)

Rosenbaum, Aaron W.

This thesis probes the interfacial dynamics and associated phenomena of thin films. Surface specific tools were used to study the self-assembly of alkanethiols, the mono- and bilayer dynamics of SF6, and the surface motion of poly(methyl methacrylate). Non-pertubative helium atom scattering was the principal technique used to investigate these systems. A variety of other complementary tools, including scanning tunneling microscopy, electron diffraction, Auger spectroscopy, atomic force microscopy, and ellipsometry were used in tandem with the neutral atom scattering studies. Controlling the spontaneous assembly of alkanethiols on Au(111) requires a better fundamental understanding of the adsorbate-adsorbate and substrate-adsorbate interactions. Our characterization focused on two key components, the surface structure and adsorbate vibrations. The study indicates that the Au(111) reconstruction plays a larger role than anticipated in the low-density phase of alkanethiol monolayers. A new structure is proposed for the 1-decanethiol monolayer that impacts the low-energy vibrational mode. Varying the alkane chain lengths imparts insight into the assembly process via characterization of a dispersionless phonon mode. Studies of SF6 physisorbed on Au(111) bridge surface research on rare gas adsorbates with complicated dynamical organic thin films. Mono- and bilayer coverages of SF6/Au(111) were studied at cryogenic temperatures. Our experiments probed the surface properties of SF6 yielding insights into substrate and coverage effects. The study discovered a dispersionless Einstein oscillation with multiple harmonic overtones. A second layer of SF6 softened the mode, but did not show any indications of bulk or cooperative interactions. The vibrational properties of SF 6 showed both striking similarities and differences when compared with physisorbed rare gases. Lastly, this thesis will discuss studies of thin film poly(methyl methacrylate) on Si. The non-pertubative and surface specific nature of helium atom scattering allows for a deft study of the relationship between surface motion and the glass transition temperature. An added parameter in this complex organic system is the film thickness. The confinement effects and enhanced surface displacement were examined as a function of the thermal attenuation of both inelastic and elastic helium atom scattering. The Debye-Waller factor for these thin films of PMMA is similar to the low-density alkanethiol self-assembled monolayers discussed earlier.

PREFACE: Dynamics of low-dimensional systems Dynamics of low-dimensional systems

NASA Astrophysics Data System (ADS)

Bernasconi, M.; Miret-Artés, S.; Toennies, J. P.

2012-03-01

With the development of techniques for high-resolution inelastic helium atom scattering (HAS), electron scattering (EELS) and neutron spin echo spectroscopy, it has become possible, within approximately the last thirty years, to measure the dispersion curves of surface phonons in insulators, semiconductors and metals. In recent years, the advent of new experimental techniques such as 3He spin-echo spectroscopy, scanning inelastic electron tunnel spectroscopy, inelastic x-ray scattering spectroscopy and inelastic photoemission have extended surface phonon spectroscopy to a variety of systems. These include ultra-thin metal films, adsorbates at surface and elementary processes where surface phonons play an important role. Other important directions have been actively pursued in the past decade: the dynamics of stepped surfaces and clusters grown on metal surfaces, due to their relevance in many dynamical and chemical processes at surfaces, including heterogeneous catalysis; clusters; diffusion etc. The role of surface effects in these processes has been conjectured since the early days of surface dynamics, although only now is the availability of ab initio approaches providing those conjectures with a microscopic basis. Last but not least, the investigation of non-adiabatic effects, originating for instance from the hybridization (avoided crossing) of the surface phonons branches with the quasi 1D electron-hole excitation branch, is also a challenging new direction. Furthermore, other elementary oscillations such as surface plasmons are being actively investigated. The aforementioned experimental breakthroughs have been accompanied by advances in the theoretical study of atom-surface interaction. In particular, in the past decade first principles calculations based on density functional perturbation theory have boosted the theoretical study of the dynamics of low-dimensional systems. Phonon dispersion relations of clean surfaces, the dynamics of adsorbates, and the vibrational spectra of clusters and carbon-based nanostructures, just to name a few of the low-dimensional systems addressed in this special issue, can be both accurately computed from first principles and measured experimentally. Even less computationally demanding semi-empirical simulations based on tight-binding or continuum models play a crucial role in assessing, for instance, the interplay between morphology, defects and the elastic properties of low-dimensional systems. The impressive amount of work and progress achieved in the past decade within the general theory and spectroscopy of the dynamics of low-dimensional systems is marked by several relevant trends that are exemplified by the contributions gathered together in this special issue. They span a wide spectrum of experimental and theoretical methods applied to the study of the dynamical properties of low-dimensional systems and new emerging phenomena at the nanoscale, such as the peculiar optical properties of ring shaped quantum dots, plasmon dynamics in metallic nanoclusters and the relaxation dynamics of nanomagnets. This issue is dedicated to our esteemed colleague Giorgio Benedek on the occasion of his 70th birthday. It collects together a number of papers written by authors from all over the world with a recognized reputation in the above mentioned fields where Giorgio Benedek has made important and fundamental contributions. Dynamics of low-dimensional systems contents Narratives Giorgio Benedek: an extraordinary universal scientist M Bernasconi, S Miret-Artés and J P Toennies Helium and carbon: two friends for life Giorgio Benedek Special Issue Papers Temperature dependence in atom-surface scattering Eli Pollak and J R Manson Density functional study of the decomposition pathways of SiH3 and GeH3 at the Si(100) and Ge(100) surfaces M Ceriotti, F Montalenti and M Bernasconi Comparative study of vibrations in submonolayer structures of potassium on Pt(111) G G Rusina, S V Eremeev, S D Borisova and E V Chulkov Surface phonons on Pb(111) I Yu Sklyadneva, R Heid, K-P Bohnen, P M Echenique and E V Chulkov Using evidence from nanocavities to assess the vibrational properties of external surfaces G F Cerofolini, F Corni, S Frabboni, G Ottaviani, E Romano, R Tonini and D Narducci Magnetic properties and relaxation dynamics of a frustrated Ni7 molecular nanomagnet E Garlatti, S Carretta, M Affronte, E C Sañudo, G Amoretti and P Santini A theoretical study of rotational and translational diffusion dynamics of molecules with a six-fold point symmetry adsorbed on a hexagonal lattice by neutron scattering I Calvo-Almazán, S Miret-Artés and P Fouquet Vibrational dynamics and surface structure of Bi(111) from helium atom scattering measurements M Mayrhofer-Reinhartshuber, A Tamtögl, P Kraus, K H Rieder and W E Ernst Double and triple ionization of silver clusters by electron impactAvik Halder, Anthony Liang, Chunrong Yin and Vitaly V Kresin Scattering of O2 from a graphite surface W W Hayes, Junepyo Oh, Takahiro Kondo, Keitaro Arakawa, Yoshihiko Saito, Junji Nakamura and J R Manson Zero-phonon lines of systems with different dimensions and unconventional vibronic interactions V Hizhnyakov A kinetic Monte Carlo approach to investigate antibiotic translocation through bacterial porins Matteo Ceccarelli, Attilio V Vargiu and Paolo Ruggerone Quantum Zeno and anti-Zeno effects in surface diffusion of interacting adsorbates H C Peñate-Rodrìguez, R Martìnez-Casado, G Rojas-Lorenzo, A S Sanz and S Miret-Artés Weakly bound finite systems: (4He)N-Rb2(3Σu), clustering structures from a quantum Monte Carlo approach D López-Durán, R Rodrìguez-Cantano, T González-Lezana, G Delgado-Barrio, P Villarreal, E Yurtsever and F A Gianturco Multiphonon atom-surface scattering from corrugated surfaces: derivation of the inelastic scattering spectrum for diffraction statesBranko Gumhalter Probing the non-pairwise interactions between CO molecules moving on a Cu(111) surfacePepijn R Kole, Holly Hedgeland, Andrew P Jardine, William Allison, John Ellis and Gil Alexandrowicz Fast emission dynamics in droplet epitaxy GaAs ring-disk nanostructures integrated on SiL Cavigli, S Bietti, M Abbarchi, C Somaschini, A Vinattieri, M Gurioli, A Fedorov, G Isella, E Grilli and S Sanguinetti Assessing the composition of hetero-epitaxial islands via morphological analysis: an analytical model matching GeSi/Si(001) dataR Gatti, F Pezzoli, F Boioli, F Montalenti and Leo Miglio Carbon sp chains in graphene nanoholesIvano E Castelli, Nicola Ferri, Giovanni Onida and Nicola Manini Elastic fields and moduli in defected grapheneRiccardo Dettori, Emiliano Cadelano and Luciano Colombo Tuning the plasmon energy of palladium-hydrogen systems by varying the hydrogen concentrationV M Silkin, R Dìez Muiño, I P Chernov, E V Chulkov and P M Echenique Plasmon tsunamis on metallic nanoclustersA A Lucas and M Sunjic Ab initio characterization of graphene nanoribbons and their polymer precursorsRengin Peköz, Xinliang Feng and Davide Donadio First-principles phonon calculations of Fe4+ impurity in SrTiO3E Blokhin, E A Kotomin and J Maier Phonon dispersion of quasi-freestanding graphene on Pt(111)Antonio Politano, Antonio Raimondo Marino and Gennaro Chiarello Vibrations of Au13 and FeAu12 nanoparticles and the limits of the Debye temperature conceptGhazal Shafai, Marisol Alcántara Ortigoza and Talat S Rahman Triple quantum dots as charge rectifiers M Busl and G Platero

Ionic liquid structure, dynamics, and electrosorption in carbon electrodes with bimodal pores and heterogeneous surfaces

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

Dyatkin, Boris; Osti, Naresh C.; Zhang, Yu

In this paper, we investigate the aggregation, diffusion, and resulting electrochemical behavior of ionic liquids inside carbon electrodes with complex pore architectures and surface chemistries. Carbide-derived carbons (CDCs) with bimodal porosities and defunctionalized or oxidized electrode surfaces served as model electrode materials. Our goal was to obtain a fundamental understanding of room-temperature ionic liquid ion orientation, mobility, and electrosorption behavior. Neat 1-octyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide confined in CDCs was studied using an integrated experimental and modeling approach, consisting of quasielastic neutron scattering, small-angle neutron scattering, X-ray pair distribution function analysis, and electrochemical measurements, which were combined with molecular dynamics simulations. Our analysismore » shows that surface oxygen groups increase the diffusion of confined electrolytes. Consequently, the ions become more than twice as mobile in oxygen-rich pores. Although greater self-diffusion of ions translates into higher electrochemical mobilities in oxidized pores, bulk-like behavior of ions dominates in the larger mesopores and increases the overall capacitance in defunctionalized pores. Experimental results highlight strong confinement and surface effects of carbon electrodes on electrolyte behavior, and molecular dynamics simulations yield insight into diffusion and capacitance differences in specific pore regions. Finally, we demonstrate the significance of surface defects on electrosorption dynamics of complex electrolytes in hierarchical pore architectures of supercapacitor electrodes.« less

Ionic liquid structure, dynamics, and electrosorption in carbon electrodes with bimodal pores and heterogeneous surfaces

DOE PAGES

Dyatkin, Boris; Osti, Naresh C.; Zhang, Yu; ...

2017-12-05

In this paper, we investigate the aggregation, diffusion, and resulting electrochemical behavior of ionic liquids inside carbon electrodes with complex pore architectures and surface chemistries. Carbide-derived carbons (CDCs) with bimodal porosities and defunctionalized or oxidized electrode surfaces served as model electrode materials. Our goal was to obtain a fundamental understanding of room-temperature ionic liquid ion orientation, mobility, and electrosorption behavior. Neat 1-octyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide confined in CDCs was studied using an integrated experimental and modeling approach, consisting of quasielastic neutron scattering, small-angle neutron scattering, X-ray pair distribution function analysis, and electrochemical measurements, which were combined with molecular dynamics simulations. Our analysismore » shows that surface oxygen groups increase the diffusion of confined electrolytes. Consequently, the ions become more than twice as mobile in oxygen-rich pores. Although greater self-diffusion of ions translates into higher electrochemical mobilities in oxidized pores, bulk-like behavior of ions dominates in the larger mesopores and increases the overall capacitance in defunctionalized pores. Experimental results highlight strong confinement and surface effects of carbon electrodes on electrolyte behavior, and molecular dynamics simulations yield insight into diffusion and capacitance differences in specific pore regions. Finally, we demonstrate the significance of surface defects on electrosorption dynamics of complex electrolytes in hierarchical pore architectures of supercapacitor electrodes.« less

Time-resolved terahertz dynamics in thin films of the topological insulator Bi 2Se 3

DOE PAGES

Valdés Aguilar, R.; Qi, J.; Brahlek, M.; ...

2015-01-07

We use optical pump–THz probe spectroscopy at low temperatures to study the hot carrier response in thin Bi 2Se 3 films of several thicknesses, allowing us to separate the bulk from the surface transient response. We find that for thinner films the photoexcitation changes the transport scattering rate and reduces the THz conductivity, which relaxes within 10 picoseconds (ps). For thicker films, the conductivity increases upon photoexcitation and scales with increasing both the film thickness and the optical fluence, with a decay time of approximately 5 ps as well as a much higher scattering rate. Furthermore, these different dynamics aremore » attributed to the surface and bulk electrons, respectively, and demonstrate that long-lived mobile surface photo-carriers can be accessed independently below certain film thicknesses for possible optoelectronic applications.« less

Study of scattering from turbulence structure generated by propeller with FLUENT

NASA Astrophysics Data System (ADS)

Luo, Gen

2017-07-01

In this article, the turbulence structure generated by a propeller is simulated with the computational fluid dynamics (CFD) software FLUENT. With the method of moments, the backscattering radar cross sections (RCS) of the turbulence structure are calculated. The scattering results can reflect the turbulent intensity of the wave profiles. For the wake turbulence with low rotating speed, the scattering intensity of HH polarization is much smaller than VV polarization at large incident angles. When the turbulence becomes stronger with high rotating speed, the scattering intensity of HH polarization also becomes stronger at large incident angles, which is almost the same with VV polarization. And also, the bistatic scattering of the turbulence structure has the similar situation. These scattering results indicate that the turbulence structure can also give rise to an anomaly compared with traditional sea surface. The study of electromagnetic (EM) scattering from turbulence structure generated by the propeller can help in better understanding of the scattering from different kinds of waves and provide more bases to explain the anomalies of EM scattering from sea surfaces.

Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)

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

Kroes, Geert-Jan, E-mail: g.j.kroes@chem.leidenuniv.nl; Pavanello, Michele; Blanco-Rey, María

2014-08-07

Energy loss from the translational motion of an atom or molecule impinging on a metal surface to the surface may determine whether the incident particle can trap on the surface, and whether it has enough energy left to react with another molecule present at the surface. Although this is relevant to heterogeneous catalysis, the relative extent to which energy loss of hot atoms takes place to phonons or electron-hole pair (ehp) excitation, and its dependence on the system's parameters, remain largely unknown. We address these questions for two systems that present an extreme case of the mass ratio of themore » incident atom to the surface atom, i.e., H + Cu(111) and H + Au(111), by presenting adiabatic ab initio molecular dynamics (AIMD) predictions of the energy loss and angular distributions for an incidence energy of 5 eV. The results are compared to the results of AIMDEFp calculations modeling energy loss to ehp excitation using an electronic friction (“EF”) model applied to the AIMD trajectories, so that the energy loss to the electrons is calculated “post” (“p”) the computation of the AIMD trajectory. The AIMD calculations predict average energy losses of 0.38 eV for Cu(111) and 0.13-0.14 eV for Au(111) for H-atoms that scatter from these surfaces without penetrating the surface. These energies closely correspond with energy losses predicted with Baule models, which is suggestive of structure scattering. The predicted adiabatic integral energy loss spectra (integrated over all final scattering angles) all display a lowest energy peak at an energy corresponding to approximately 80% of the average adiabatic energy loss for non-penetrative scattering. In the adiabatic limit, this suggests a way of determining the approximate average energy loss of non-penetratively scattered H-atoms from the integral energy loss spectrum of all scattered H-atoms. The AIMDEFp calculations predict that in each case the lowest energy loss peak should show additional energy loss in the range 0.2-0.3 eV due to ehp excitation, which should be possible to observe. The average non-adiabatic energy losses for non-penetrative scattering exceed the adiabatic losses to phonons by 0.9-1.0 eV. This suggests that for scattering of hyperthermal H-atoms from coinage metals the dominant energy dissipation channel should be to ehp excitation. These predictions can be tested by experiments that combine techniques for generating H-atom beams that are well resolved in translational energy and for detecting the scattered atoms with high energy-resolution.« less

Polymer dynamics under cylindrical confinement featuring a locally repulsive surface: A quasielastic neutron scattering study.

PubMed

Krutyeva, M; Pasini, S; Monkenbusch, M; Allgaier, J; Maiz, J; Mijangos, C; Hartmann-Azanza, B; Steinhart, M; Jalarvo, N; Richter, D

2017-05-28

We investigated the effect of intermediate cylindrical confinement with locally repulsive walls on the segmental and entanglement dynamics of a polymer melt by quasielastic neutron scattering. As a reference, the corresponding polymer melt was measured under identical conditions. The locally repulsive confinement was realized by hydrophilic anodic alumina nanopores with a diameter of 20 nm. The end-to-end distance of the hydrophobic infiltrated polyethylene-alt-propylene was close to this diameter. In the case of hard wall repulsion with negligible local attraction, several simulations predicted an acceleration of segmental dynamics close to the wall. Other than in attractive or neutral systems, where the segmental dynamics is slowed down, we found that the segmental dynamics in the nanopores is identical to the local mobility in the bulk. Even under very careful scrutiny, we could not find any acceleration of the surface-near segmental motion. On the larger time scale, the neutron spin-echo experiment showed that the Rouse relaxation was not altered by confinement effects. Also the entanglement dynamics was not affected. Thus at moderate confinement conditions, facilitated by locally repulsive walls, the dynamics remains as in the bulk melt, a result that is not so clear from simulations.

Polymer dynamics under cylindrical confinement featuring a locally repulsive surface: A quasielastic neutron scattering study

NASA Astrophysics Data System (ADS)

Krutyeva, M.; Pasini, S.; Monkenbusch, M.; Allgaier, J.; Maiz, J.; Mijangos, C.; Hartmann-Azanza, B.; Steinhart, M.; Jalarvo, N.; Richter, D.

2017-05-01

We investigated the effect of intermediate cylindrical confinement with locally repulsive walls on the segmental and entanglement dynamics of a polymer melt by quasielastic neutron scattering. As a reference, the corresponding polymer melt was measured under identical conditions. The locally repulsive confinement was realized by hydrophilic anodic alumina nanopores with a diameter of 20 nm. The end-to-end distance of the hydrophobic infiltrated polyethylene-alt-propylene was close to this diameter. In the case of hard wall repulsion with negligible local attraction, several simulations predicted an acceleration of segmental dynamics close to the wall. Other than in attractive or neutral systems, where the segmental dynamics is slowed down, we found that the segmental dynamics in the nanopores is identical to the local mobility in the bulk. Even under very careful scrutiny, we could not find any acceleration of the surface-near segmental motion. On the larger time scale, the neutron spin-echo experiment showed that the Rouse relaxation was not altered by confinement effects. Also the entanglement dynamics was not affected. Thus at moderate confinement conditions, facilitated by locally repulsive walls, the dynamics remains as in the bulk melt, a result that is not so clear from simulations.

Angle-resolved molecular beam scattering of NO at the gas-liquid interface.

PubMed

Zutz, Amelia; Nesbitt, David J

2017-08-07

This study presents first results on angle-resolved, inelastic collision dynamics of thermal and hyperthermal molecular beams of NO at gas-liquid interfaces. Specifically, a collimated incident beam of supersonically cooled NO ( 2 Π 1/2 , J = 0.5) is directed toward a series of low vapor pressure liquid surfaces ([bmim][Tf 2 N], squalane, and PFPE) at θ inc = 45(1)°, with the scattered molecules detected with quantum state resolution over a series of final angles (θ s = -60°, -30°, 0°, 30°, 45°, and 60°) via spatially filtered laser induced fluorescence. At low collision energies [E inc = 2.7(9) kcal/mol], the angle-resolved quantum state distributions reveal (i) cos(θ s ) probabilities for the scattered NO and (ii) electronic/rotational temperatures independent of final angle (θ s ), in support of a simple physical picture of angle independent sticking coefficients and all incident NO thermally accommodating on the surface. However, the observed electronic/rotational temperatures for NO scattering reveal cooling below the surface temperature (T elec < T rot < T S ) for all three liquids, indicating a significant dependence of the sticking coefficient on NO internal quantum state. Angle-resolved scattering at high collision energies [E inc = 20(2) kcal/mol] has also been explored, for which the NO scattering populations reveal angle-dependent dynamical branching between thermal desorption and impulsive scattering (IS) pathways that depend strongly on θ s . Characterization of the data in terms of the final angle, rotational state, spin-orbit electronic state, collision energy, and liquid permit new correlations to be revealed and investigated in detail. For example, the IS rotational distributions reveal an enhanced propensity for higher J/spin-orbit excited states scattered into near specular angles and thus hotter rotational/electronic distributions measured in the forward scattering direction. Even more surprisingly, the average NO scattering angle (⟨θ s ⟩) exhibits a remarkably strong correlation with final angular momentum, N, which implies a linear scaling between net forward scattering propensity and torque delivered to the NO projectile by the gas-liquid interface.

Angle-resolved molecular beam scattering of NO at the gas-liquid interface

NASA Astrophysics Data System (ADS)

Zutz, Amelia; Nesbitt, David J.

2017-08-01

This study presents first results on angle-resolved, inelastic collision dynamics of thermal and hyperthermal molecular beams of NO at gas-liquid interfaces. Specifically, a collimated incident beam of supersonically cooled NO (2 Π 1/2, J = 0.5) is directed toward a series of low vapor pressure liquid surfaces ([bmim][Tf2N], squalane, and PFPE) at θinc = 45(1)°, with the scattered molecules detected with quantum state resolution over a series of final angles (θs = -60°, -30°, 0°, 30°, 45°, and 60°) via spatially filtered laser induced fluorescence. At low collision energies [Einc = 2.7(9) kcal/mol], the angle-resolved quantum state distributions reveal (i) cos(θs) probabilities for the scattered NO and (ii) electronic/rotational temperatures independent of final angle (θs), in support of a simple physical picture of angle independent sticking coefficients and all incident NO thermally accommodating on the surface. However, the observed electronic/rotational temperatures for NO scattering reveal cooling below the surface temperature (Telec < Trot < TS) for all three liquids, indicating a significant dependence of the sticking coefficient on NO internal quantum state. Angle-resolved scattering at high collision energies [Einc = 20(2) kcal/mol] has also been explored, for which the NO scattering populations reveal angle-dependent dynamical branching between thermal desorption and impulsive scattering (IS) pathways that depend strongly on θs. Characterization of the data in terms of the final angle, rotational state, spin-orbit electronic state, collision energy, and liquid permit new correlations to be revealed and investigated in detail. For example, the IS rotational distributions reveal an enhanced propensity for higher J/spin-orbit excited states scattered into near specular angles and thus hotter rotational/electronic distributions measured in the forward scattering direction. Even more surprisingly, the average NO scattering angle (⟨θs⟩) exhibits a remarkably strong correlation with final angular momentum, N, which implies a linear scaling between net forward scattering propensity and torque delivered to the NO projectile by the gas-liquid interface.

Soft x-ray speckle from rough surfaces

NASA Astrophysics Data System (ADS)

Porter, Matthew Stanton

Dynamic light scattering has been of great use in determining diffusion times for polymer solutions. At the same time, polymer thin films are becoming of increasing importance, especially in the semiconductor industry where they are used as photoresists and interlevel dielectrics. As the dimensions of these devices decrease we will reach a point where lasers will no longer be able to probe the length scales of interest. Current laser wavelengths limit the size of observable diffusion lengths to 180-700 nm. This dissertation will discuss attempts at pushing dynamic fight scattering experiments into the soft x-ray region so that we can examine fluctuations in polymer thin films on the molecular length scale. The dissertation explores the possibility of carrying out a dynamic light scattering experiment in the soft x-ray regime. A detailed account of how to meet the basic requirements for a coherent scattering experiment in the soft x-ray regime win be given. In addition, a complete description of the chamber design will be discussed. We used our custom designed scattering chamber to collect reproducible coherent soft x-ray scattering data from etched silicon wafers and from polystyrene coated silicon wafers. The data from the silicon wafers followed the statistics for a well-developed speckle pattern while the data from the polystyrene films exhibited Poisson statistics. We used the data from both the etched wafers and the polystyrene coated wafers to place a lower limit of ~20 Å on the RMS surface roughness of samples which will produce well defined speckle patterns for the current detector setup. Future experiments which use the criteria set forth in this dissertation have the opportunity to be even more successful than this dissertation project.

Surface diffusion of cyclic hydrocarbons on nickel

NASA Astrophysics Data System (ADS)

Silverwood, I. P.; Armstrong, J.

2018-08-01

Surface diffusion of adsorbates is difficult to measure on realistic systems, yet it is of fundamental interest in catalysis and coating reactions. quasielastic neutron scattering (QENS) was used to investigate the diffusion of cyclohexane and benzene adsorbed on a nickel metal sponge catalyst. Molecular dynamics simulations of benzene on a model (111) nickel surface showed localised motion with diffusion by intermittent jumps. The experimental data was therefore fitted to the Singwi-Sjölander model and activation energies for diffusion of 4.0 kJ mol-1 for benzene and 4.3 kJ mol-1 for cyclohexane were calculated for the two dimensional model. Limited motion out-of plane was seen in the dynamics simulations and is discussed, although the resolution of the scattering experiment is insufficient to quantify this. Good agreement is seen between the use of a perfect crystal as a model for a disordered system over short time scales, suggesting that simple models are adequate to describe diffusion over polycrystalline metal surfaces on the timescale of QENS measurement.

Electronic structure and relaxation dynamics in a superconducting topological material

DOE PAGES

Neupane, Madhab; Ishida, Yukiaki; Sankar, Raman; ...

2016-03-03

Topological superconductors host new states of quantum matter which show a pairing gap in the bulk and gapless surface states providing a platform to realize Majorana fermions. Recently, alkaline-earth metal Sr intercalated Bi2Se3 has been reported to show superconductivity with a Tc~3K and a large shielding fraction. Here we report systematic normal state electronic structure studies of Sr0.06Bi2Se3 (Tc~2.5K) by performing photoemission spectroscopy. Using angle-resolved photoemission spectroscopy (ARPES), we observe a quantum well confined two-dimensional (2D) state coexisting with a topological surface state in Sr0.06Bi2Se3. Furthermore, our time-resolved ARPES reveals the relaxation dynamics showing different decay mechanism between the excitedmore » topological surface states and the two-dimensional states. Our experimental observation is understood by considering the intra-band scattering for topological surface states and an additional electron phonon scattering for the 2D states, which is responsible for the superconductivity. Our first-principles calculations agree with the more effective scattering and a shorter lifetime of the 2D states. In conclusion, our results will be helpful in understanding low temperature superconducting states of these topological materials.« less

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

Grebogi, C.; Yorke, J.A.

This report discusses the following topics: controlling chaotic dynamical systems; embedding of experimental data; effect of noise on critical exponents of crises; transition to chaotic scattering; and distribution of floaters on a fluid surface. (LSP)

Dynamic optometer. [for electronic recording of human lens anterior surface

NASA Technical Reports Server (NTRS)

Wilson, D. C.

1974-01-01

A dynamic optometer that electronically records the position of the anterior surface of the human lens is described. The geometrical optics of the eye and optometer, and the scattering of light from the lens, are closely examined to determine the optimum conditions for adjustment of the instrument. The light detector and associated electronics are also considered, and the operating conditions for obtaining the best signal-to-noise ratio are determined.

Probing the microscopic corrugation of liquid surfaces with gas-liquid collisions

NASA Technical Reports Server (NTRS)

King, Mackenzie E.; Nathanson, Gilbert M.; Hanning-Lee, Mark A.; Minton, Timothy K.

1993-01-01

We have measured the directions and velocities of Ne, Ar, and Xe atoms scattering from perfluorinated ether and hydrocarbon liquids to probe the relationship between the microscopic roughness of liquid surfaces and gas-liquid collision dynamics. Impulsive energy transfer is governed by the angle of deflection: head-on encounters deposit more energy than grazing collisions. Many atoms scatter in the forward direction, particularly at glancing incidence. These results imply that the incoming atoms recoil locally from protruding C-H and C-F groups in hard spherelike collisions.

Probing Dirac fermion dynamics in topological insulator Bi2Se3 films with a scanning tunneling microscope.

PubMed

Song, Can-Li; Wang, Lili; He, Ke; Ji, Shuai-Hua; Chen, Xi; Ma, Xu-Cun; Xue, Qi-Kun

2015-05-01

Scanning tunneling microscopy and spectroscopy have been used to investigate the femtosecond dynamics of Dirac fermions in the topological insulator Bi2Se3 ultrathin films. At the two-dimensional limit, bulk electrons become quantized and the quantization can be controlled by the film thickness at a single quintuple layer level. By studying the spatial decay of standing waves (quasiparticle interference patterns) off steps, we measure directly the energy and film thickness dependence of the phase relaxation length lϕ and inelastic scattering lifetime τ of topological surface-state electrons. We find that τ exhibits a remarkable (E - EF)(-2) energy dependence and increases with film thickness. We show that the features revealed are typical for electron-electron scattering between surface and bulk states.

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.

Effects of surface motion and electron-hole pair excitations in CO2 dissociation and scattering on Ni(100)

NASA Astrophysics Data System (ADS)

Luo, Xuan; Zhou, Xueyao; Jiang, Bin

2018-05-01

The energy transfer between different channels is an important aspect in chemical reactions at surfaces. We investigate here in detail the energy transfer dynamics in a prototypical system, i.e., reactive and nonreactive scattering of CO2 on Ni(100), which is related to heterogeneous catalytic processes with Ni-based catalysts for CO2 reduction. On the basis of our earlier nine-dimensional potential energy surface for CO2/Ni(100), dynamical calculations have been done using the generalized Langevin oscillator (GLO) model combined with local density friction approximation (LDFA), in which the former accounts for the surface motion and the latter accounts for the low-energy electron-hole pair (EHP) excitation. In spite of its simplicity, it is found that the GLO model yields quite satisfactory results, including the significant energy loss and product energy disposal, trapping, and steering dynamics, all of which agree well with the ab initio molecular dynamics ones where many surface atoms are explicitly involved with high computational cost. However, the GLO model fails to describe the reactivity enhancement due to the lattice motion because it intrinsically does not incorporate the variance of barrier height on the surface atom displacement. On the other hand, in LDFA, the energy transferred to EHPs is found to play a minor role and barely alter the dynamics, except for slightly reducing the dissociation probabilities. In addition, vibrational state-selected dissociative sticking probabilities are calculated and previously observed strong mode specificity is confirmed. Our work suggests that further improvement of the GLO model is needed to consider the lattice-induced barrier lowering.

Polymer dynamics under cylindrical confinement featuring a locally repulsive surface: A quasielastic neutron scattering study

DOE PAGES

Krutyeva, M.; Pasini, S.; Monkenbusch, M.; ...

2017-02-02

We investigated the effect of intermediate cylindrical confinement with locally repulsive walls on the segmental and entanglement dynamics of a polymer melt by quasielastic neutron scattering. As a reference, we measured the corresponding polymer melt under identical conditions. The locally repulsive confinement was realized by hydrophilic anodic alumina nanopores with a diameter of 20 nm. The end-to-end distance of the hydrophobic infiltrated polyethylene-alt-propylene was close to this diameter. In the case of hard wall repulsion with negligible local attraction, several simulations predicted an acceleration of segmental dynamics close to the wall. Other than in attractive or neutral systems, where themore » segmental dynamics is slowed down, we found that the segmental dynamics in the nanopores is identical to the local mobility in the bulk. Even under very careful scrutiny, we could not find any acceleration of the surface-near segmental motion. On the larger time scale, the neutron spin-echo experiment showed that the Rouse relaxation was not altered by confinement effects. Moreover, the entanglement dynamics was not affected. Thus at moderate confinement conditions, facilitated by locally repulsive walls, the dynamics remains as in the bulk melt, a result that is not so clear from simulations.« less

Interactions between Ether Phospholipids and Cholesterol as Determined by Scattering and Molecular Dynamics Simulations

PubMed Central

Pan, Jianjun; Cheng, Xiaolin; Heberle, Frederick A.; Mostofian, Barmak; Kučerka, Norbert; Drazba, Paul; Katsaras, John

2012-01-01

Cholesterol and ether lipids are ubiquitous in mammalian cell membranes, and their interactions are crucial in ether lipid mediated cholesterol trafficking. We report on cholesterol’s molecular interactions with ether lipids as determined using a combination of small-angle neutron and X-ray scattering, and all-atom molecular dynamics (MD) simulations. A scattering density profile model for an ether lipid bilayer was developed using MD simulations, which was then used to simultaneously fit the different experimental scattering data. From the analysis of the data the various bilayer structural parameters were obtained. Surface area constrained MD simulations were also performed to reproduce the experimental data. This iterative analysis approach resulted in good agreement between the experimental and simulated form factors. The molecular interactions taking place between cholesterol and ether lipids were then determined from the validated MD simulations. We found that in ether membranes, cholesterol primarily hydrogen bonds with the lipid headgroup phosphate oxygen, while in their ester membrane counterparts, cholesterol hydrogen bonds with the backbone ester carbonyls. This different mode of interaction between ether lipids and cholesterol induces cholesterol to reside closer to the bilayer surface, dehydrating the headgroup’s phosphate moiety. Moreover, the three-dimensional lipid chain spatial density distribution around cholesterol indicates anisotropic chain packing, causing cholesterol to tilt. These insights lend a better understanding of ether lipid mediated cholesterol trafficking and the roles that the different lipid species have in determining the structural and dynamical properties of membrane associated biomolecules. PMID:23199292

Precise determination of water exchanges on a mineral surface

DOE PAGES

Stack, Andrew G.; Borreguero, Jose M.; Prisk, Timothy R.; ...

2016-10-03

Solvent exchanges on solid surfaces and dissolved ions are a fundamental property important for understanding chemical reactions, but the rates of fast exchanges are poorly constrained. In this paper, we probed the diffusional motions of water adsorbed onto nanoparticles of the mineral barite (BaSO 4) using quasi-elastic neutron scattering (QENS) and classical molecular dynamics (MD) to reveal the complex dynamics of water exchange along mineral surfaces. QENS data as a function of temperature and momentum transfer (Q) were fit using scattering functions derived from MD trajectories. The simulations reproduce the dynamics measured in the experiments at ambient temperatures, but asmore » temperature is lowered the simulations overestimate slower motions. Decomposition of the MD-computed QENS intensity into contributions from adsorbed and unbound water shows that the majority of the signal arises from adsorbed species, although the dynamics of unbound water cannot be dismissed. The mean residence times of water on each of the four surface sites present on the barite {001} were calculated using MD: at room temperature the low barium site is 194 ps, whereas the high barium site contains two distributions of motions at 84 and 2.5 ps. These contrast to 13 ps residence time on both sulfate sites, with an additional surface diffusion exchange of 66 ps. Surface exchanges are similar to those of the aqueous ions calculated using the same force field: Ba aq 2+ is 208 ps and SO 4aq 2- is 5.8 ps. Finally, this work demonstrates how MD can be a reliable method to deconvolute solvent exchange reactions when quantitatively validated by QENS measurements.« less

HF ground scatter from the polar cap: Ionospheric propagation and ground surface effects

NASA Astrophysics Data System (ADS)

Ponomarenko, P. V.; St. Maurice, J.-P.; Hussey, G. C.; Koustov, A. V.

2010-10-01

In addition to being scattered by the ionospheric field-aligned irregularities, HF radar signals can be reflected by the ionosphere toward the Earth and then scattered back to the radar by the rugged ground surface. These ground scatter (GS) echoes are responsible for a substantial part of the returns observed by HF radars making up the Super Dual Auroral Radar Network (SuperDARN). While a GS component is conventionally used in studying ionosphere dynamics (e.g., traveling ionospheric disturbances, ULF waves), its potential in monitoring the state of the scattering surface remains largely unexploited. To fill this gap, we investigated diurnal and seasonal variation of the ground echo occurrence and location from a poleward-looking SuperDARN radar at Rankin Inlet, Canada. Using colocated ionosonde information, we have shown that seasonal and diurnal changes in the high-latitude ionosphere periodically modulate the overall echo occurrence rate and spatial coverage. In addition, characteristics of GS from a particular geographic location are strongly affected by the state of the underlying ground surface. We have shown that (1) ice sheets rarely produce detectable backscatter, (2) mountain ranges are the major source of GS as they can produce echoes at all seasons of the year, and (3) sea surface becomes a significant source of GS once the Arctic sea ice has melted away. Finally, we discuss how the obtained results can expand SuperDARN abilities in monitoring both the ionosphere and ground surface.

Dynamic light scattering and X-ray photoelectron spectroscopy characterization of PEGylated polymer nanocarriers: internal structure and surface properties.

PubMed

Celasco, Edvige; Valente, Ilaria; Marchisio, Daniele L; Barresi, Antonello A

2014-07-22

In this work, nanospheres and nanocapsules are precipitated in confined impinging jet mixers through solvent displacement and characterized. Acetone and water are used as the solvent and antisolvent, respectively, together with polymethoxypolyethylene glycol cyanoacrylate-co-hexadecylcyanoacrylate and Miglyol as the copolymer and oil, respectively. Characterization is performed with dynamic light scattering, with electrophoretic measurements, and for the first time with X-ray photoelectron spectroscopy. Results show that the presence of polyethylene glycol chains seems to be more pronounced on the surface of nanospheres than on that of nanocapsules. The thickness of the copolymer layer in nanocapsules ranges from 1 to 10 nm, depending on the value of the oil:copolymer mass ratio. Fast dilution is confirmed to have a positive effect in suppressing aggregation but can induce further copolymer precipitation.

Quantum vs Classical Mechanics for a 'Simple' Dissociation Reaction. Should They Give the Same Results?

NASA Astrophysics Data System (ADS)

Holloway, Stephen

1997-03-01

When performing molecular dynamical simulations on light systems at low energies, there is always the risk of producing data that bear no similarity to experiment. Indeed, John Barker himself was particularly anxious about treating Ar scattering from surfaces using classical mechanics where it had been shown experimentally in his own lab that diffraction occurs. In such cases, the correct procedure is probably to play the trump card "... well of course, quantum effects will modify this so that....." and retire gracefully. For our particular interests, the tables are turned in that we are interested in gas-surface dynamical studies for highly quantized systems, but would be interested to know when it is possible to use classical mechanics in order that a greater dimensionality might be treated. For molecular dissociation and scattering, it has been oft quoted that the greater the number of degrees of freedom, the more appropriate is classical mechanics, primarily because of the mass averaging over the quantized dimensions. Is this true? We have been investigating the dissociation of hydrogen molecules at surfaces and in this talk I will present quantum results for dissociation and scattering, along with a novel method for their interpretation based upon adiabatic potential energy surfaces. Comparison with classical calculations will be made and conclusions drawn. a novel method for their interpretation based upon adiabatic potential energy surfaces

Femtosecond diffraction dynamics of laser-induced periodic surface structures on fused silica

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

Hoehm, S.; Rosenfeld, A.; Krueger, J.

2013-02-04

The formation of laser-induced periodic surface structures (LIPSS) on fused silica upon irradiation with linearly polarized fs-laser pulses (50 fs pulse duration, 800 nm center wavelength) is studied experimentally using a transillumination femtosecond time-resolved (0.1 ps-1 ns) pump-probe diffraction approach. This allows to reveal the generation dynamics of near-wavelength-sized LIPSS showing a transient diffraction at specific spatial frequencies even before a corresponding permanent surface relief was observed. The results confirm that the ultrafast energy deposition to the materials surface plays a key role and triggers subsequent physical mechanisms such as carrier scattering into self-trapped excitons.

Perchlorate Detection at Nanomolar Concentrations by Surface-Enhanced Raman Scattering

DTIC Science & Technology

2009-01-01

grooves/mm grating light path controlled by Renishaw WiRE software and analyzed by Galactic GRAMS software. RESULTS AND DISCUSSION Quantitative... Federal Rights License 14. ABSTRACT Perchlorate (ClO4 ) has emerged as a widespread environmental contaminant and has been detected in various food...by means of dynamic light scattering using a ZetaPlus particle size analyzer (Brookhaven Instruments, Holtsville, NY). Data were collected for every

Gradual Crossover from Subdiffusion to Normal Diffusion: A Many-Body Effect in Protein Surface Water

NASA Astrophysics Data System (ADS)

Tan, Pan; Liang, Yihao; Xu, Qin; Mamontov, Eugene; Li, Jinglai; Xing, Xiangjun; Hong, Liang

2018-06-01

Dynamics of hydration water is essential for the function of biomacromolecules. Previous studies have demonstrated that water molecules exhibit subdiffusion on the surface of biomacromolecules; yet the microscopic mechanism remains vague. Here, by performing neutron scattering, molecular dynamics simulations, and analytic modeling on hydrated perdeuterated protein powders, we found water molecules jump randomly between trapping sites on protein surfaces, whose waiting times obey a broad distribution, resulting in subdiffusion. Moreover, the subdiffusive exponent gradually increases with observation time towards normal diffusion due to a many-body volume-exclusion effect.

Optical method and apparatus for detection of surface and near-subsurface defects in dense ceramics

DOEpatents

Ellingson, William A.; Brada, Mark P.

1995-01-01

A laser is used in a non-destructive manner to detect surface and near-subsurface defects in dense ceramics and particularly in ceramic bodies with complex shapes such as ceramic bearings, turbine blades, races, and the like. The laser's wavelength is selected based upon the composition of the ceramic sample and the laser can be directed on the sample while the sample is static or in dynamic rotate or translate motion. Light is scattered off surface and subsurface defects using a preselected polarization. The change in polarization angle is used to select the depth and characteristics of surface/subsurface defects. The scattered light is detected by an optical train consisting of a charge coupled device (CCD), or vidicon, television camera which, in turn, is coupled to a video monitor and a computer for digitizing the image. An analyzing polarizer in the optical train allows scattered light at a given polarization angle to be observed for enhancing sensitivity to either surface or near-subsurface defects. Application of digital image processing allows subtraction of digitized images in near real-time providing enhanced sensitivity to subsurface defects. Storing known "feature masks" of identified defects in the computer and comparing the detected scatter pattern (Fourier images) with the stored feature masks allows for automatic classification of detected defects.

Investigations of surface structural, dynamical, and magnetic properties of systems exhibiting multiferroicity, and topological phases by helium scattering spectroscopies

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

El-Batanouny, Maged

2015-08-03

We propose to investigate the surface structural, dynamics and magnetic properties of the novel class of topological insulator crystals, as well as crystals that exhibit multiferroicity, magnetoelectricity and thermoelectricity. Topological insulators (TIs) are a new class of insulators in which a bulk gap for electronic excitations is generated because of the strong spin-orbit coupling inherent to these systems. These materials are distinguished from ordinary insulators by the presence of gapless metallic surface states, resembling chiral edge modes in quantum Hall systems, but with unconventional spin textures. These exotic metallic states are formed by topological conditions that also render the electrons travelling on such surfaces insensitive to scattering by impurities. The electronic quasi-particles populating the topological surface state are Dirac fermions; they have a linear dispersion and thus are massless just like photons. We propose to investigate the interaction of these massless Dirac fermions with the massive lattice in the newly discovered crystals, Bi2Se3, Bi2Te3 and Sb2Te3. We shall use inelastic helium beam scattering from surfaces to search for related signatures in surface phonon dispersions mappings that cover the entire surface Brillouin zone of these materials. Our recent investigations of the (001) surface of the multiferroic crystals (Li/Na)Cu2O2 revealed an anomalous surface structural behavior where surface Cumore » $$^{2+}$$ row rise above the surface plane as the crystal was cooled. Subsequent worming revealed the onset of a thermally activated incommensurate surface phase, driven by the elevated rows. We are currently investigating the structure of the magnetic phases in these quasi-one-dimensional magnetic rows. Multiferroics are excellent candidates for large magnetoelectric response. We propose to extend this investigation to the class of delafossites which are also multiferroics and have been investigated as good candidates for thermoelectric power devices. They are also typical triangular lattice antiferromagnets with geometric magnetic frustration that leads to helimagnetic structures.« less

Scattering of spermatozoa off cylindrical pillars

NASA Astrophysics Data System (ADS)

Bukatin, Anton; Lushi, Enkeleida; Kantsler, Vasily

2017-11-01

The motion of micro-swimmers in structured environments, even though crucial in processes such as in vivo and in vitro egg fertilization, is still not completely understood. We combine microfluidic experiments with mathematical modeling of 3D swimming near convex surfaces to quantify the dynamics of individual sperm cells in the proximity of cylindrical pillars. Our results show that the hydrodynamic and contact forces that account for the shape asymmetry and flagellar motion, are crucial in correctly describing the dynamics observed in the experiments. Last, we discuss how the size of the cylindrical obstacles determines whether the swimmers scatter off or get trapped circling the pillar.

Analysis of self-assembly of S-layer protein slp-B53 from Lysinibacillus sphaericus.

PubMed

Liu, Jun; Falke, Sven; Drobot, Bjoern; Oberthuer, Dominik; Kikhney, Alexey; Guenther, Tobias; Fahmy, Karim; Svergun, Dmitri; Betzel, Christian; Raff, Johannes

2017-01-01

The formation of stable and functional surface layers (S-layers) via self-assembly of surface-layer proteins on the cell surface is a dynamic and complex process. S-layers facilitate a number of important biological functions, e.g., providing protection and mediating selective exchange of molecules and thereby functioning as molecular sieves. Furthermore, S-layers selectively bind several metal ions including uranium, palladium, gold, and europium, some of them with high affinity. Most current research on surface layers focuses on investigating crystalline arrays of protein subunits in Archaea and bacteria. In this work, several complementary analytical techniques and methods have been applied to examine structure-function relationships and dynamics for assembly of S-layer protein slp-B53 from Lysinibacillus sphaericus: (1) The secondary structure of the S-layer protein was analyzed by circular dichroism spectroscopy; (2) Small-angle X-ray scattering was applied to gain insights into the three-dimensional structure in solution; (3) The interaction with bivalent cations was followed by differential scanning calorimetry; (4) The dynamics and time-dependent assembly of S-layers were followed by applying dynamic light scattering; (5) The two-dimensional structure of the paracrystalline S-layer lattice was examined by atomic force microscopy. The data obtained provide essential structural insights into the mechanism of S-layer self-assembly, particularly with respect to binding of bivalent cations, i.e., Mg 2+ and Ca 2+ . Furthermore, the results obtained highlight potential applications of S-layers in the fields of micromaterials and nanobiotechnology by providing engineered or individual symmetric thin protein layers, e.g., for protective, antimicrobial, or otherwise functionalized surfaces.

Ultrafast transient photocarrier dynamics of the bulk-insulating topological insulator B i1.5S b0.5T e1.7S e1.3

NASA Astrophysics Data System (ADS)

Choi, Young Gwan; Zhung, Chan June; Park, Sun-Hee; Park, Joonbum; Kim, Jun Sung; Kim, Seongheun; Park, Jaehun; Lee, J. S.

2018-02-01

Using optical-pump terahertz-probe spectroscopy, we investigated an ultrafast photocarrier relaxation behavior in a B i1.5S b0.5T e1.7S e1.3 (BSTS) single crystal, which is one of the most bulk-insulating topological insulators. Compared to n -type bulk-metallic B i2S e3 , we found that BSTS endows distinct behaviors in its photocarrier dynamics; the relaxation time turns out to be an order of magnitude longer, and the transient conductance spectrum exhibits a nonlinear increase as a function of the pumping power. Also, we observed an abrupt reduction of the photocarrier scattering rate in several picoseconds after the initial photoexcitation. We discuss these intriguing experimental observations based on a bulk-to-surface carrier injection assisted by the built-in electric field near the surface and electron-phonon scattering.

Polar catastrophe and the structure of KT a 1 - x N b x O 3 surfaces: Results from elastic and inelastic helium atom scattering

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

Flaherty, F. A.; Trelenberg, T. W.; Li, Jiefang A.

2015-07-13

In this paper, the structure and dynamics of cleaved (001) surfaces of potassium tantalates doped with niobium, KTa 1-xNb xO 3 (KTN), with x ranging from 0% to 30%, were measured by helium atom scattering (HAS). Through HAS time-of-flight (TOF) experiments, a dispersionless branch (Einstein phonon branch) with energy of 13-14meV was observed across the surface Brillouin zone in all samples. When this observation is combined with the results from earlier experimental and theoretical studies on these materials, a consistent picture of the stable surface structure emerges: After cleaving the single-crystal sample, the surface should be composed of equal areasmore » of KO and TaO 2/NbO 2 terraces. The data, however, suggest that K + and O 2- ions migrate from the bulk to the surface, forming a charged KO lattice that is neutralized primarily by additional K + ions bridging pairs of surface oxygens. This structural and dynamic modification at the (001) surface of KTN appears due to its formally charged KO(-1) and TaO 2/NbO 2(+1) layers and avoids a “polar catastrophe.” Finally, this behavior is contrasted with the (001) surface behavior of the fluoride perovskite KMnF 3 with its electrically neutral KF and MnF 2 layers.« less

Polar catastrophe and the structure of KTa 1-xNb xO₃ surfaces: Results from elastic and inelastic helium atom scattering

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

Flaherty, F. A.; Trelenberg, T. W.; Li, J. A.

2015-07-13

The structure and dynamics of cleaved (001) surfaces of potassium tantalates doped with niobium, KTa 1-xNb xO₃ (KTN), with x ranging from 0% to 30%, were measured by helium atom scattering (HAS). Through HAS time-of-flight (TOF) experiments, a dispersionless branch (Einstein phonon branch) with energy of 13-14 meV was observed across the surface Brillouin zone in all samples. When this observation is combined with the results from earlier experimental and theoretical studies on these materials, a consistent picture of the stable surface structure emerges: After cleaving the single-crystal sample, the surface should be composed of equal areas of KO andmore » TaO₂/NbO₂ terraces. The data, however, suggest that K⁺ and O²⁻ ions migrate from the bulk to the surface, forming a charged KO lattice that is neutralized primarily by additional K⁺ ions bridging pairs of surface oxygens. This structural and dynamic modification at the (001) surface of KTN appears due to its formally charged KO(-1) and TaO₂/NbO₂(+1) layers and avoids a “polar catastrophe.” This behavior is contrasted with the (001) surface behavior of the fluoride perovskite KMnF₃ with its electrically neutral KF and MnF₂ layers.« less

The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations

NASA Astrophysics Data System (ADS)

Ben-Asher, Anael; Moiseyev, Nimrod

2017-05-01

The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν =0 →ν ≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H2- in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H2- is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H2- with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.

The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations.

PubMed

Ben-Asher, Anael; Moiseyev, Nimrod

2017-05-28

The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν=0→ν≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H 2 - in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H 2 - is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H 2 - with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.

Solid State Division progress report, September 30, 1981

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

Not Available

1982-04-01

Progress made during the 19 months from March 1, 1980, through September 30, 1981, is reported in the following areas: theoretical solid state physics (surfaces, electronic and magnetic properties, particle-solid interactions, and laser annealing); surface and near-surface properties of solids (plasma materials interactions, ion-solid interactions, pulsed laser annealing, and semiconductor physics and photovoltaic conversion); defects in solids (radiation effects, fracture, and defects and impurities in insulating crystals); transport properties of solids (fast-ion conductors, superconductivity, and physical properties of insulating materials); neutron scattering (small-angle scattering, lattice dynamics, and magnetic properties); crystal growth and characterization (nuclear waste forms, ferroelectric mateirals, high-temperature materials,more » and special materials); and isotope research materials. Publications and papers are listed. (WHK)« less

Magnonic band structure in a Co/Pd stripe domain system investigated by Brillouin light scattering and micromagnetic simulations

NASA Astrophysics Data System (ADS)

Banerjee, Chandrima; Gruszecki, Pawel; Klos, Jaroslaw W.; Hellwig, Olav; Krawczyk, Maciej; Barman, Anjan

2017-07-01

By combining Brillouin light scattering and micromagnetic simulations, we studied the spin-wave (SW) dynamics of a Co/Pd thin film multilayer, which features a stripe domain structure at remanence. The periodic up and down domains are separated by corkscrew type domain walls. The existence of these domains causes a scattering of the otherwise bulk and surface SW modes, which form mode families, similar to a one-dimensional magnonic crystal. The dispersion relation and mode profiles of SWs are measured for the transferred wave vector parallel and perpendicular to the domain axis.

Charge-induced equilibrium dynamics and structure at the Ag(001)–electrolyte interface

DOE PAGES

Karl Jr., Robert M.; Barbour, Andi; Komanicky, Vladimir; ...

2015-06-08

We have measured the applied potential dependent rate of atomic step motion of the Ag (001) surface in weak NaF electrolyte using a new extension of the technique of X-ray Photon Correlation Spectroscopy (XPCS). Furthermore, concurrent specular x-ray scattering measurements reveal how the ordering of the water layers at the interface correlates with the dynamics.

Optical cross-talk and surface characterization of SERS nanoimaging bundle substrates

NASA Astrophysics Data System (ADS)

Kiser, John B.; Cullum, Brian M.

2010-04-01

Due to the narrow vibrational bandwidths and unique molecular fingerprints, Raman spectroscopy can be an information rich transduction technique for chemical imaging. Dynamic systems are often difficult to measure using spontaneous Raman due to the relatively weak scattering cross-sections. Using a Raman enhancement mechanism such as surface enhanced Raman scattering (SERS), exposure times can be reduced to a reasonable level for dynamic imaging, due to the increased Raman signal intensity. This paper will discuss the development of a novel SERS substrate, fabricated on the tips of fiber-optic imaging bundles, which can be integrated into a multispectral imaging system for non-scanning chemical imaging. These substrates are fabricated by mechanically tapering a polished fiber optic imaging bundle consisting of 30,000 individual elements; producing 100-nm or smaller diameter core elements on the distal tip. Chemical etching with hydrofluoric acid creates uniform cladding spikes onto which a SERS active metal is vacuum deposited, forming the SERS active surface. By varying the size of the silver islands deposited on the cladding peaks active, surface plasmons can be tuned to various excitation frequencies. The surface of these tapered fiber optic probes will be evaluated by analysis of the SERS signal, location and shape of the active surface plasmons. The cross talk between the fiber elements will also be evaluated.

Non-equilibrium many-body influence on mode-locked Vertical External-cavity Surface-emitting Lasers

NASA Astrophysics Data System (ADS)

Kilen, Isak Ragnvald

Vertical external-cavity surface-emitting lasers are ideal testbeds for studying the influence of the non-equilibrium many-body dynamics on mode locking. As we will show in this thesis, ultra short pulse generation involves a marked departure from Fermi carrier distributions assumed in prior theoretical studies. A quantitative model of the mode locking dynamics is presented, where the semiconductor Bloch equations with Maxwell's equation are coupled, in order to study the influences of quantum well carrier scattering on mode locking dynamics. This is the first work where the full model is solved without adiabatically eliminating the microscopic polarizations. In many instances we find that higher order correlation contributions (e.g. polarization dephasing, carrier scattering, and screening) can be represented by rate models, with the effective rates extracted at the level of second Born-Markov approximations. In other circumstances, such as continuous wave multi-wavelength lasing, we are forced to fully include these higher correlation terms. In this thesis we identify the key contributors that control mode locking dynamics, the stability of single pulse mode-locking, and the influence of higher order correlation in sustaining multi-wavelength continuous wave operation.

Thermally Driven Electronic Topological Transition in FeTi

NASA Astrophysics Data System (ADS)

Yang, F. C.; Muñoz, J. A.; Hellman, O.; Mauger, L.; Lucas, M. S.; Tracy, S. J.; Stone, M. B.; Abernathy, D. L.; Xiao, Yuming; Fultz, B.

2016-08-01

Ab initio molecular dynamics, supported by inelastic neutron scattering and nuclear resonant inelastic x-ray scattering, showed an anomalous thermal softening of the M5- phonon mode in B 2 -ordered FeTi that could not be explained by phonon-phonon interactions or electron-phonon interactions calculated at low temperatures. A computational investigation showed that the Fermi surface undergoes a novel thermally driven electronic topological transition, in which new features of the Fermi surface arise at elevated temperatures. The thermally induced electronic topological transition causes an increased electronic screening for the atom displacements in the M5- phonon mode and an adiabatic electron-phonon interaction with an unusual temperature dependence.

Surface dynamics of micellar diblock copolymer films

NASA Astrophysics Data System (ADS)

Song, Sanghoon; Cha, Wonsuk; Kim, Hyunjung; Jiang, Zhang; Narayanan, Suresh

2011-03-01

We studied the structure and surface dynamics of poly(styrene)-b-poly(dimethylsiloxane) (PS-b-PDMS) diblock copolymer films with micellar PDMS surrounded by PS shells. By `in-situ' high resolution synchrotron x-ray reflectivity and diffuse scattering, we obtained exact thickness, electron density and surface tension. A segregation layer near the top surface was appeared with increasing temperature Surface dynamics were measured as a function of film thickness and temperature by x-ray photon correlation spectroscopy. The best fit to relaxation time constants as a function of in-plane wavevectors were analyzed with a theory based on capillary waves with hydrodynamics with bilayer model Finally the viscosities for the top segregated layer as well as for the bottom layer are obtained at given temperatures This work was supported by National Research Foundation of Korea (R15-2008-006-01001-0), Seoul Research and Business Development Program (10816), and Sogang University Research Grant (2010).

Optical dynamic deformation measurements at translucent materials.

PubMed

Philipp, Katrin; Koukourakis, Nektarios; Kuschmierz, Robert; Leithold, Christoph; Fischer, Andreas; Czarske, Jürgen

2015-02-15

Due to their high stiffness-to-weight ratio, glass fiber-reinforced polymers are an attractive material for rotors, e.g., in the aerospace industry. A fundamental understanding of the material behavior requires non-contact, in-situ dynamic deformation measurements. The high surface speeds and particularly the translucence of the material limit the usability of conventional optical measurement techniques. We demonstrate that the laser Doppler distance sensor provides a powerful and reliable tool for monitoring radial expansion at fast rotating translucent materials. We find that backscattering in material volume does not lead to secondary signals as surface scattering results in degradation of the measurement volume inside the translucent medium. This ensures that the acquired signal contains information of the rotor surface only, as long as the sample surface is rough enough. Dynamic deformation measurements of fast-rotating fiber-reinforced polymer composite rotors with surface speeds of more than 300 m/s underline the potential of the laser Doppler sensor.

Quantum state resolved velocity-map imaging spectroscopy: a new tool for collision dynamics at gas/self-assembled monolayer interfaces.

PubMed

Roscioli, Joseph R; Nesbitt, David J

2011-01-01

The dynamics of HCI scattering from a room-temperature -CH3 terminated self-assembled monolayer (SAM) is probed via state-resolved spectroscopy coupled to a velocity-map imaging (VMI) apparatus. The resulting velocity maps provide new insight into the HCl scattering trajectories, revealing for the first time correlations between internal and translational degrees of freedom. Velocity maps at low J are dominated by signatures of both the incident beam (17.3(3) kcal mol(-1)) and a room-temperature trapping-desorption component (TD). At high J, however, the maps contain a large, continuous feature associated primarily with impulsive scattering (IS). Trajectories resulting from these strongly inelastic interactions are readily isolated in the map, and provide a new glimpse into purely impulsive scattering dynamics. Specifically, within the purely-IS HCI region of the velocity maps, the rotational distribution is found to be remarkably Boltzmann like, but with a temperature (472 K) significantly higher than the SAM surface (300 K). By way of contrast, the translational degree of freedom of the impulsively-scattered flux is clearly non-Boltzmann in character, with a strong propensity for in-plane scattering in the forward direction, and yet still exhibiting out-of-plane velocity distributions reasonably well characterized by a temperature of 690 K. These first data establish the prospects for a new class of experimental tools aimed at exploring energy transfer and reactive scattering events on SAMs, liquid, and metal interfaces with quantum state resolved information on correlated internal and translational distributions.

Dynamics of CO2 scattering off a perfluorinated self-assembled monolayer. Influence of the incident collision energy, mass effects, and use of different surface models.

PubMed

Nogueira, Juan J; Vázquez, Saulo A; Mazyar, Oleg A; Hase, William L; Perkins, Bradford G; Nesbitt, David J; Martínez-Núñez, Emilio

2009-04-23

The dynamics of collisions of CO2 with a perfluorinated alkanethiol self-assembled monolayer (F-SAM) on gold were investigated by classical trajectory calculations using explicit atom (EA) and united atom (UA) models to represent the F-SAM surface. The CO2 molecule was directed perpendicularly to the surface at initial collision energies of 1.6, 4.7, 7.7, and 10.6 kcal/mol. Rotational distributions of the scattered CO2 molecules are in agreement with experimental distributions determined for collisions of CO2 with liquid surfaces of perfluoropolyether. The agreement is especially good for the EA model. The role of the mass in the efficiency of the energy transfer was investigated in separate simulations in which the mass of the F atoms was replaced by either that of hydrogen or chlorine, while keeping the potential energy function unchanged. The calculations predict the observed trend that less energy is transferred to the surface as the mass of the alkyl chains increases. Significant discrepancies were found between results obtained with the EA and UA models. The UA surface leads to an enhancement of the energy transfer efficiency in comparison with the EA surface. The reason for this is in the softer structure of the UA surface, which facilitates transfer from translation to interchain vibrational modes.

Dynamics of biopolymers on nanomaterials studied by quasielastic neutron scattering and MD simulations

NASA Astrophysics Data System (ADS)

Dhindsa, Gurpreet K.

Neutron scattering has been proved to be a powerful tool to study the dynamics of biological systems under various conditions. This thesis intends to utilize neutron scattering techniques, combining with MD simulations, to develop fundamental understanding of several biologically interesting systems. Our systems include a drug delivery system containing Nanodiamonds with nucleic acid (RNA), and two specific model proteins, beta-Casein and Inorganic Pyrophosphatase (IPPase). RNA and nanodiamond (ND) both are suitable for drug-delivery applications in nano-biotechnology. The architecturally flexible RNA with catalytic functionality forms nanocomposites that can treat life-threatening diseases. The non-toxic ND has excellent mechanical and optical properties and functionalizable high surface area, and thus actively considered for biomedical applications. In this thesis, we utilized two tools, quasielastic neutron scattering (QENS) and Molecular Dynamics Simulations to probe the effect of ND on RNA dynamics. Our work provides fundamental understanding of how hydrated RNA motions are affected in the RNA-ND nanocomposites. From the experimental and Molecular Dynamics Simulation (MD), we found that hydrated RNA motion is faster on ND surface than a freestanding one. MD Simulation results showed that the failure of Stokes Einstein relation results the presence of dynamic heterogeneities in the biomacromolecules. Radial pair distribution function from MD Simulation confirmed that the hydrophilic nature of ND attracts more water than RNA results the de-confinement of RNA on ND. Therefore, RNA exhibits faster motion in the presence of ND than freestanding RNA. In the second project, we studied the dynamics of a natively disordered protein beta-Casein which lacks secondary structures. In this study, the temperature and hydration effects on the dynamics of beta-Casein are explored by Quasielastic Neutron Scattering (QENS). We investigated the mean square displacement (MSD) of hydrated and dry beta-Casein as a function of temperature, to study the effect of hydration on their flexibility. The Elastic Incoherent Structure Factor (EISF) in the energy domain reveals the fraction of hydrogen atoms participating in motion in a sphere of diffusion. In the time domain analysis, a logarithmic-like decay is observed in the range of picosecond to nanosecond (beta-relaxation time) in the dynamics of hydrated beta-Casein. Our temperature dependent QENS experiments provide evidence that lack of secondary structure in beta-Casein results in higher flexibility in its dynamics and easier reversible thermal unfolding compared to other rigid biomolecules. Lastly, we studied the domain motion of IPPase protein by Neutron Spin Echo Spectroscopy (NSE). We found that decrease in diffusion coefficient belongs to domain motion of IPPase. Moreover, Rg is varied by temperature and concentration.

The effective propagation constants of SH wave in composites reinforced by dispersive parallel nanofibers

NASA Astrophysics Data System (ADS)

Qiang, FangWei; Wei, PeiJun; Li, Li

2012-07-01

In the present paper, the effective propagation constants of elastic SH waves in composites with randomly distributed parallel cylindrical nanofibers are studied. The surface stress effects are considered based on the surface elasticity theory and non-classical interfacial conditions between the nanofiber and the host are derived. The scattering waves from individual nanofibers embedded in an infinite elastic host are obtained by the plane wave expansion method. The scattering waves from all fibers are summed up to obtain the multiple scattering waves. The interactions among random dispersive nanofibers are taken into account by the effective field approximation. The effective propagation constants are obtained by the configurational average of the multiple scattering waves. The effective speed and attenuation of the averaged wave and the associated dynamical effective shear modulus of composites are numerically calculated. Based on the numerical results, the size effects of the nanofibers on the effective propagation constants and the effective modulus are discussed.

Selectivity in the inelastic rotational scattering of D2 and HD molecules from graphite: Similarities and differences respect to the H2 case

NASA Astrophysics Data System (ADS)

Rutigliano, Maria; Pirani, Fernando

2018-03-01

The inelastic scattering of D2 and HD molecules impinging on a graphite surface in well-defined initial roto-vibrational states has been studied by using the computational setup recently developed to characterize important selectivities in the molecular dynamics occurring at the gas-surface interface. In order to make an immediate comparison of determined elastic and inelastic scattering probabilities, we considered for D2 and HD molecules the same initial states, as well as the same collision energy range, previously selected for the investigation of H2 behaviour. The analysis of the back-scattered molecules shows that, while low-lying initial vibrational states are preserved, the medium-high initial ones give rise to final states covering the complete ladder of vibrational levels, although with different probability for the various cases investigated. Moreover, propensities in the formation of the final rotational states are found to depend strongly on the initial ones, on the collision energy, and on the isotopologue species.

How mobile are dye adsorbates and acetonitrile molecules on the surface of TiO2 nanoparticles? A quasi-elastic neutron scattering study

PubMed Central

Vaissier, Valerie; Sakai, Victoria Garcia; Li, Xiaoe; Cabral, João T.; Nelson, Jenny; Barnes, Piers R. F.

2016-01-01

Motions of molecules adsorbed to surfaces may control the rate of charge transport within monolayers in systems such as dye sensitized solar cells. We used quasi-elastic neutron scattering (QENS) to evaluate the possible dynamics of two small dye moieties, isonicotinic acid (INA) and bis-isonicotinic acid (BINA), attached to TiO2 nanoparticles via carboxylate groups. The scattering data indicate that moieties are immobile and do not rotate around the anchoring groups on timescales between around 10 ps and a few ns (corresponding to the instrumental range). This gives an upper limit for the rate at which conformational fluctuations can assist charge transport between anchored molecules. Our observations suggest that if the conformation of larger dye molecules varies with time, it does so on longer timescales and/or in parts of the molecule which are not directly connected to the anchoring group. The QENS measurements also indicate that several layers of acetonitrile solvent molecules are immobilized at the interface with the TiO2 on the measurement time scale, in reasonable agreement with recent classical molecular dynamics results. PMID:27991538

How mobile are dye adsorbates and acetonitrile molecules on the surface of TiO2 nanoparticles? A quasi-elastic neutron scattering study

NASA Astrophysics Data System (ADS)

Vaissier, Valerie; Sakai, Victoria Garcia; Li, Xiaoe; Cabral, João T.; Nelson, Jenny; Barnes, Piers R. F.

2016-12-01

Motions of molecules adsorbed to surfaces may control the rate of charge transport within monolayers in systems such as dye sensitized solar cells. We used quasi-elastic neutron scattering (QENS) to evaluate the possible dynamics of two small dye moieties, isonicotinic acid (INA) and bis-isonicotinic acid (BINA), attached to TiO2 nanoparticles via carboxylate groups. The scattering data indicate that moieties are immobile and do not rotate around the anchoring groups on timescales between around 10 ps and a few ns (corresponding to the instrumental range). This gives an upper limit for the rate at which conformational fluctuations can assist charge transport between anchored molecules. Our observations suggest that if the conformation of larger dye molecules varies with time, it does so on longer timescales and/or in parts of the molecule which are not directly connected to the anchoring group. The QENS measurements also indicate that several layers of acetonitrile solvent molecules are immobilized at the interface with the TiO2 on the measurement time scale, in reasonable agreement with recent classical molecular dynamics results.

Angular spectra of rainbow scattering at glancing keV He + bombardment of NiAl(1 0 0) surface with transverse energies in the range 1-10 eV

NASA Astrophysics Data System (ADS)

Danailov, Daniel M.

2007-11-01

Previous simulations of glancing incidence ion-surface interaction have demonstrated that classical dynamics using the row-model have successfully reproduced multimodal azimuthal and polar spectra. These studies have also shown considerable sensitivity to the form of the interatomic potential thus making it a strong test of the validity of such potentials and even allow deduction of the ion-surface potentials. In these simulations the individual pairwise interactions between the projectile and the target atoms have been replaced by cylindrical potentials. Comparison to numerous experimental studies have confirmed the existence of rainbow scattering phenomena and successfully tested the validity of the cylindrical potential used in these simulations. The use of cylindrical potentials avoids stochastic effects due to thermal displacements and allows faster computer simulations leading to reliable angular distributions. In the present work we extend the row-model to consider scattering from binary alloys. Using He+ scattered at glancing incidence from NiAl surfaces, Al or Ni terminated, a faster method has been developed to easily and accurately quantize not only the maximum deflection azimuthal angle but all the singular points in the angular distribution. It has been shown that the influence of the surface termination on the rainbow angle and the inelastic losses is small.

Optical method and apparatus for detection of surface and near-subsurface defects in dense ceramics

DOEpatents

Ellingson, W.A.; Brada, M.P.

1995-06-20

A laser is used in a non-destructive manner to detect surface and near-subsurface defects in dense ceramics and particularly in ceramic bodies with complex shapes such as ceramic bearings, turbine blades, races, and the like. The laser`s wavelength is selected based upon the composition of the ceramic sample and the laser can be directed on the sample while the sample is static or in dynamic rotate or translate motion. Light is scattered off surface and subsurface defects using a preselected polarization. The change in polarization angle is used to select the depth and characteristics of surface/subsurface defects. The scattered light is detected by an optical train consisting of a charge coupled device (CCD), or vidicon, television camera which, in turn, is coupled to a video monitor and a computer for digitizing the image. An analyzing polarizer in the optical train allows scattered light at a given polarization angle to be observed for enhancing sensitivity to either surface or near-subsurface defects. Application of digital image processing allows subtraction of digitized images in near real-time providing enhanced sensitivity to subsurface defects. Storing known ``feature masks`` of identified defects in the computer and comparing the detected scatter pattern (Fourier images) with the stored feature masks allows for automatic classification of detected defects. 29 figs.

Theory of the reaction dynamics of small molecules on metal surfaces

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

Jackson, Bret

The objective of this project has been to develop realistic theoretical models for gas-surface interactions, with a focus on processes important in heterogeneous catalysis. The dissociative chemisorption of a molecule on a metal is a key step in many catalyzed reactions, and is often the rate-limiting step. We have explored the dissociative chemisorption of H 2, H 2O and CH 4 on a variety of metal surfaces. Most recently, our extensive studies of methane dissociation on Ni and Pt surfaces have fully elucidated its dependence on translational energy, vibrational state and surface temperature, providing the first accurate comparisons with experimentalmore » data. We have explored Eley-Rideal and hot atom reactions of H atoms with H- and C-covered metal surfaces. H atom interactions with graphite have also been explored, including both sticking and Eley-Rideal recombination processes. Again, our methods made it possible to explain several experiments studying these reactions. The sticking of atoms on metal surfaces has also been studied. To help elucidate the experiments that study these processes, we examine how the reaction dynamics depend upon the nature of the molecule-metal interaction, as well as experimental variables such as substrate temperature, beam energy, angle of impact, and the internal states of the molecules. Electronic structure methods based on Density Functional Theory are used to compute each molecule-metal potential energy surface. Both time-dependent quantum scattering techniques and quasi-classical methods are used to examine the reaction or scattering dynamics. Much of our effort has been directed towards developing improved quantum methods that can accurately describe reactions, as well as include the effects of substrate temperature (lattice vibration).« less

Characterization of magnetic nanoparticle by dynamic light scattering

PubMed Central

2013-01-01

Here we provide a complete review on the use of dynamic light scattering (DLS) to study the size distribution and colloidal stability of magnetic nanoparticles (MNPs). The mathematical analysis involved in obtaining size information from the correlation function and the calculation of Z-average are introduced. Contributions from various variables, such as surface coating, size differences, and concentration of particles, are elaborated within the context of measurement data. Comparison with other sizing techniques, such as transmission electron microscopy and dark-field microscopy, revealed both the advantages and disadvantages of DLS in measuring the size of magnetic nanoparticles. The self-assembly process of MNP with anisotropic structure can also be monitored effectively by DLS. PMID:24011350

CO overlayers on Ru(0001) studied by helium atom scattering: Structure, dynamics, and the influence of coadsorbed H and O

NASA Astrophysics Data System (ADS)

Braun, J.; Kostov, K. L.; Witte, G.; Wöll, Ch.

1997-05-01

Ordered phases of CO on a Ru(0001) surface have been characterized with regard to structural and dynamical properties using high resolution helium atom scattering. In the energy regime below 10 meV a vibrational mode corresponding to a frustrated translation parallel to the surface (FTx) could be identified, the energy amounts to 5.9 meV for isolated CO molecules and to 5.75 meV for the (∛×∛)R30°CO structure. The formation of the more compressed (2∛×2∛)R30°CO and (5∛×5∛)R30°CO structures is accompanied by significant changes of the low energy external vibrations, in pronounced contrast to the gradual frequency increase of the CO internal ν1-vibration. Coadsorption of hydrogen or oxygen was found to result in substantially larger FTx energies. Implications of these findings on the character of the molecule-surface interaction will be discussed, as well as the connection between the FTx-dispersion and the strength and type of the adsorbate-adsorbate interaction.

Effect of surfactant on temperature stability of solid lipid nanoparticles studied by dynamic light scattering

NASA Astrophysics Data System (ADS)

Kumar, Sacheen; Kaur, Jaspreet

2013-06-01

Solid lipid nanoparticles are new paradigm of drug delivery system of water insoluble active pharmaceutical ingredient. Paliperidone, an antipsychotic used in treatment of schizophrenia is a water insoluble molecule with low bioavailability was studied. Macrogol glyceride surfactant, bile salt based surfactant and sodium dodecyl sulphate were used to stabilize the solid lipid as dispersed nanoparticles form by adsorbing on the surface of the nanoparticles. Anionic surfactants bile salt and sodium dodecyl sulphate were found to stabilize forming a monomolecular layer of surfactants on the surface of nanoparticles; whereas macrogol glyceride based surfactant have intrusion in the matrix of lipid nanoparticles. So intrusion of macrogol glyceride in matrix was observed by studying the change in size of nanoparticles with respect to temperature with the help of dynamic light scattering. In case of macrogol glyceride size decrease start form 50°C, for bile salt and sodium dodecyl sulphate size deacrease start at 60°C. So that structural disturbance of nanoparticles by the macrogol glyceride on the surface was found maximum as compared to anionic surfactant.

The dynamics of energy and charge transfer in low and hyperthermal energy ion-solid interactions

NASA Astrophysics Data System (ADS)

Ray, Matthew Preston

The energy and charge transfer dynamics for low and hyperthermal energy (10 eV to 2 keV) alkali and noble gas ions impacting noble metals as a function of incident energy, species and scattering geometry has been studied. The experiments were performed in an ultra-high vacuum scattering chamber attached to a low and hyperthermal energy beamline. The energy transfer was measured for K+ scattered from a Ag(001) surface along the [110] crystalline direction at a fixed laboratory angle of 90°. It was found that as the incident energy is reduced from 100 to 10 eV, the normalized scattered energy increased. Previous measurements have shown a decrease in the normalized energy as the incident ion energy is reduced due to an attractive image force. Trajectory analysis of the data using a classical scattering simulation revealed that instead of undergoing sequential binary collisions as in previous studies, the ion scatters from two surface atoms simultaneously leading to an increased normalized energy. Additionally, charge transfer measurements have been performed for Na + scattering from Ag(001) along the [110] crystalline direction at a fixed laboratory angle of 70°. It was found that over the range of energies used (10 eV to 2 keV), the neutralization probability of the scattered ions varied from ˜30% to ˜70% depending on the incident velocity, consistent with resonant charge transfer. A fully quantum mechanical model that treats electrons independently accurately reproduces the observed data. Measurements of electron-hole pair excitations were used to explore the pathways which a solid uses to dissipate the energy imparted by the incident ion beam. Ultrathin film (10 nm) metal-oxide-semiconductor (Au/SiO2/n-Si) devices were used to detect the electron-hole pairs for cases when the ion deposited all of its translational energy into the solid. The incident ions were incident at an angle normal to the surface of the device to maximize energy deposition and consequently electron-hole pair production. The rectifying metal-oxide-semiconductor device separates the electrons from the holes, allowing a current associated with electron-hole pair production to be measured. In these experiments a number of ion species (He+, Li+ , Ar+, K+) were made incident on multiple devices and the incident energy ranged from 100 eV to 2 keV. It was found that electron-hole pair production increased with incident ion velocity consistent with a kinetic electron excitation model where the electrons in the metal are partially confined to the surface.

Dynamic placement of plasmonic hotspots for super-resolution surface-enhanced Raman scattering.

PubMed

Ertsgaard, Christopher T; McKoskey, Rachel M; Rich, Isabel S; Lindquist, Nathan C

2014-10-28

In this paper, we demonstrate dynamic placement of locally enhanced plasmonic fields using holographic laser illumination of a silver nanohole array. To visualize these focused "hotspots", the silver surface was coated with various biological samples for surface-enhanced Raman spectroscopy (SERS) imaging. Due to the large field enhancements, blinking behavior of the SERS hotspots was observed and processed using a stochastic optical reconstruction microscopy algorithm enabling super-resolution localization of the hotspots to within 10 nm. These hotspots were then shifted across the surface in subwavelength (<100 nm for a wavelength of 660 nm) steps using holographic illumination from a spatial light modulator. This created a dynamic imaging and sensing surface, whereas static illumination would only have produced stationary hotspots. Using this technique, we also show that such subwavelength shifting and localization of plasmonic hotspots has potential for imaging applications. Interestingly, illuminating the surface with randomly shifting SERS hotspots was sufficient to completely fill in a wide field of view for super-resolution chemical imaging.

State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface.

PubMed

Li, Anyang; Guo, Hua; Sun, Zhigang; Kłos, Jacek; Alexander, Millard H

2013-10-07

The state-to-state reaction dynamics of the title reaction is investigated on the ground electronic state potential energy surface using two quantum dynamical methods. The results obtained using the Chebyshev real wave packet method are in excellent agreement with those obtained using the time-independent method, except at low translational energies. It is shown that this exothermic hydrogen abstraction reaction is direct, resulting in a strong back-scattered bias in the product angular distribution. The HF product is highly excited internally. Agreement with available experimental data is only qualitative. We discuss several possible causes of disagreement with experiment.

Abstracts of papers presented at the Eleventh International Laser Radar Conference

NASA Technical Reports Server (NTRS)

1982-01-01

Abstracts of 39 papers discuss measurements of properties from the Earth's ocean surface to the mesosphere, made with techniques ranging from elastic and inelastic scattering to Doppler shifts and differential absorption. Topics covered include: (1) middle atmospheric measurements; (2) meteorological parameters: temperature, density, humidity; (3) trace gases by Raman and DIAL techniques; (4) techniques and technology; (5) plume dispersion; (6) boundary layer dynamics; (7) wind measurements; visibility and aerosol properties; and (9) multiple scattering, clouds, and hydrometers.

Investigation of the applications of GEOS-3 radar altimeter data in remote sensing of land and sea features

NASA Technical Reports Server (NTRS)

Miller, L. S.

1977-01-01

A number of GEOS-3 passes over the Atlantic Ocean and Southeastern U.S. are examined. Surface-truth and radar altimeter data comparisons are given in terms of surface correlation length, signal fluctuation characteristics, and altitude tracker dynamic response. Detailed analyses are given regarding spatial resolution and its dependency on angular backscatter behavior. These analyses include data from passes over ocean (diffuse scatter), land (large body scatter), and mirror-like inland water areas (pseudo-specular scatter). Altimeter data are examined for a pass over a large reservoir and marsh area of differing water levels; this geometry represents a stepchange in altitude which is usable in determination of the transient response of the tracker. The extent to which pulse-length limited operation pertains over-land is examined. A Wiener filter altitude algorithm is discussed which permits specification of tracker variance and geoidal spectral characteristics during operation.

Plasmonics and SERS activity of post-transition metal nanoparticles

NASA Astrophysics Data System (ADS)

Bezerra, A. G.; Machado, T. N.; Woiski, T. D.; Turchetti, D. A.; Lenz, J. A.; Akcelrud, L.; Schreiner, W. H.

2018-05-01

Nanoparticles of the post-transition metals, In, Sn, Pb, and Bi, and of the metalloid Sb were produced by laser ablation synthesis in solution (LASiS) and tested for localized surface plasmon resonances (LSPR) and surface-enhanced Raman scattering (SERS). The nanoparticles were characterized by UV-Vis optical absorption, dynamic light scattering (DLS), and transmission electron microscopy (TEM). Several organic and biological molecules were tested, and SERS activity was demonstrated for all tested nanoparticles and molecules. The Raman enhancement factor for each nanoparticle class and molecule was experimentally determined. The search for new plasmonic nanostructures is important mainly for life sciences-related applications and this study expands the range of SERS active systems.

Thermally Driven Electronic Topological Transition in FeTi

DOE PAGES

Yang, F. C.; Muñoz, J. A.; Hellman, O.; ...

2016-08-08

In this paper, ab initio molecular dynamics, supported by inelastic neutron scattering and nuclear resonant inelastic x-ray scattering, showed an anomalous thermal softening of the M 5 - phonon mode in B2-ordered FeTi that could not be explained by phonon-phonon interactions or electron-phonon interactions calculated at low temperatures. A computational investigation showed that the Fermi surface undergoes a novel thermally driven electronic topological transition, in which new features of the Fermi surface arise at elevated temperatures. Finally, the thermally induced electronic topological transition causes an increased electronic screening for the atom displacements in the M 5 - phonon mode andmore » an adiabatic electron-phonon interaction with an unusual temperature dependence.« less

In situ monitoring of biomolecular processes in living systems using surface-enhanced Raman scattering

NASA Astrophysics Data System (ADS)

Altunbek, Mine; Kelestemur, Seda; Culha, Mustafa

2015-12-01

Surface-enhanced Raman scattering (SERS) continues to strive to gather molecular level information from dynamic biological systems. It is our ongoing effort to utilize the technique for understanding of the biomolecular processes in living systems such as eukaryotic and prokaryotic cells. In this study, the technique is investigated to identify cell death mechanisms in 2D and 3D in vitro cell culture models, which is a very important process in tissue engineering and pharmaceutical applications. Second, in situ biofilm formation monitoring is investigated to understand how microorganisms respond to the environmental stimuli, which inferred information can be used to interfere with biofilm formation and fight against their pathogenic activity.

Sensing Coulomb impurities with 1/f noise in 3D Topological Insulator

NASA Astrophysics Data System (ADS)

Bhattacharyya, Semonti; Banerjee, Mitali; Nhalil, Hariharan; Elizabeth, Suja; Ghosh, Arindam

2015-03-01

Electrical transport in the non-trivial surface states of bulk Topological Insulator (TI) reveal several intriguing properties ranging from bipolar field effect transistor action, weak antilocalization in quantum transport, to the recently discovered quantum anomalous Hall effect. Many of these phenomena depend crucially on the nature of disorder and its screening by the Dirac Fermions at the TI surface. We have carried out a systematic study of low-frequency 1/f noise in Bi1.6Sb0.4Te2Se1 single crystals, to explore the dominant source of scattering of surface electrons and monitor relative contributions of the surface and bulk channels. Our results reveal that while trapped coulomb impurities at the substrate-TI interface are dominating source of scattering for thin (10 nm) TI, charged crystal disorder contribute strongly in thick TI (110 nm) channels. An unexpected maximum at 25K in noise from thick TI devices indicate scattering of the surface states by a cooperative charge dynamics in the bulk of the TI, possibly associated with the Selenium vacancies. Our experiment demonstrates, for the first time, impact of the bulk charge distribution on the surface state transport in TIs that could be crucial to the implementation of these materials in electronic applications.

Plasmonic superfocusing on metallic tips for near-field optical imaging and spectroscopy

NASA Astrophysics Data System (ADS)

Neacsu, Catalin C.; Olmon, Rob; Berweger, Samuel; Kappus, Alexandria; Kirchner, Friedrich; Ropers, Claus; Saraf, Lax; Raschke, Markus B.

2008-03-01

Realization of localized light sources through nonlocal excitation is important in the context of plasmon photonics, molecular sensing, and in particular near-field optical techniques. Here, the efficient conversion of propagating surface plasmons, launched on the shaft of a scanning probe tip, into localized plasmon at the apex provides a true nanoconfined light source. Focused ion beam milling is used to generate periodic surface nanostructures on the tip shaft that allow for tailoring the plasmon excitation. Using ultrashort visible and mid-IR transients the dynamics of the propagation and subsequent scattered emission is characterized. The strong field enhancement and spatial field confinement at the apex is demonstrated studying the coupling of the tip in near-field interaction with a flat sample surface. It is used in scattering near-field spectroscopic imaging (s-SNOM) to probe surface nanostructures with spatial resolution down to 10 nm.

On the role of electronic friction for dissociative adsorption and scattering of hydrogen molecules at a Ru(0001) surface.

PubMed

Füchsel, Gernot; Schimka, Selina; Saalfrank, Peter

2013-09-12

The role of electronic friction and, more generally, of nonadiabatic effects during dynamical processes at the gas/metal surface interface is still a matter of discussion. In particular, it is not clear if electronic nonadiabaticity has an effect under "mild" conditions, when molecules in low rovibrational states interact with a metal surface. In this paper, we investigate the role of electronic friction on the dissociative sticking and (inelastic) scattering of vibrationally and rotationally cold H2 molecules at a Ru(0001) surface theoretically. For this purpose, classical molecular dynamics with electronic friction (MDEF) calculations are performed and compared to MD simulations without friction. The two H atoms move on a six-dimensional potential energy surface generated from gradient-corrected density functional theory (DFT), that is, all molecular degrees of freedom are accounted for. Electronic friction is included via atomic friction coefficients obtained from an embedded atom, free electron gas (FEG) model, with embedding densities taken from gradient-corrected DFT. We find that within this model, dissociative sticking probabilities as a function of impact kinetic energies and impact angles are hardly affected by nonadiabatic effects. If one accounts for a possibly enhanced electronic friction near the dissociation barrier, on the other hand, reduced sticking probabilities are observed, in particular, at high impact energies. Further, there is always an influence on inelastic scattering, in particular, as far as the translational and internal energy distribution of the reflected molecules is concerned. Additionally, our results shed light on the role played by the velocity distribution of the incident molecular beam for adsorption probabilities, where, in particular, at higher impact energies, large effects are found.

Characterisation of High Grazing Angle X-band Sea-clutter Doppler Spectra

DTIC Science & Technology

2013-08-01

0397 2 Background The ocean surface is a highly complex dynamical system and relating Doppler spectra to surface conditions is a difficult problem...1966] then extended this theory to water and classified it as a ‘slightly rough’ surface. He showed that the scattering elements of primary importance...incidence field. This is the definition for the Bragg water -wave propagation number defined in the spatial frequency domain as kw = 2k0 cos θ, where

Rheology and microstructure of filled polymer melts

NASA Astrophysics Data System (ADS)

Anderson, Benjamin John

The states of particle dispersion in polymer nanocomposite melts are studied through rheological characterization of nanocomposite melt mechanical properties and small angle X-ray scattering measurement of the particle microstructure. The particle microstructure probed with scattering is related to bulk flow mechanics to determine the origin of slow dynamics in these complex dispersions: whether a gel or glass transition or a slowing down of dispersing phase dynamics. These studies were conducted to understand polymer mediated particle-particle interactions and potential particle-polymer phase separation. The phase behavior of the dispersion will be governed by enthalpic and entropic contributions. A variety of phases are expected: homogeneous fluid, phase separated, or non-equilibrium gel. The effects of dispersion control parameters, namely particle volume fraction, polymer molecular weight, and polymer-particle surface affinity, on the phase behavior of 44 nm silica dispersions are studied in low molecular weight polyethylene oxide (PEO), polyethylene oxide dimethylether (PEODME), and polytetrahydrofuran (PTHF). Scattering measurements of the particle second virial coefficient in PEO melts indicates repulsive particles by a value slightly greater than unity. In PEO nanocomposites, dispersion dynamics slow down witnessed by a plateau in the elastic modulus as the particle separation approaches the length scale of the polymer radius of gyration. As the polymer molecular weight is increased, the transition shifts to lower particle volume fractions. Below polymer entanglement, the slow dynamics mimics that of a colloidal glass by the appearance of two relaxation times in the viscous modulus that display power law scaling with volume fraction. Above entanglement, the slow dynamics is qualitatively different resembling the behavior of a gelled suspension yet lacking any sign of scattering from particle agglomerates. As polymer molecular weight is increased at a fixed volume fraction, two strain yielding events emerge. Further particle loading leads to the formation of a particle-polymer network and the onset of brittle mechanical behavior. The performance of PEO nanocomposites is contrasted by PEODME and PTHF nanocomposites where a change in the polymer segment-surface activity changes the slow dynamics of the nanocomposite and the microstructure of particles in the melt. Slow dynamics and the particle microstructure indicate a gelled suspension as volume fraction is raised with particles in or near contact and support the turning on of particle attractions in the melt.

Ab Initio Potential Energy Surfaces and Quantum Dynamics for Polyatomic Bimolecular Reactions.

PubMed

Fu, Bina; Zhang, Dong H

2018-05-08

There has been great progress in the development of potential energy surfaces (PESs) and quantum dynamics calculations in the gas phase. The establishment of a fitting procedure for highly accurate PESs and new developments in quantum reactive scattering on reliable PESs allow accurate characterization of reaction dynamics beyond triatomic systems. This review will give the recent development in our group in constructing ab initio PESs based on neural networks and the time-dependent wave packet calculations for bimolecular reactions beyond three atoms. Bimolecular reactions of current interest to the community, namely, OH + H 2 , H + H 2 O, OH + CO, H + CH 4 , and Cl + CH 4 , are focused on. Quantum mechanical characterization of these reactions uncovers interesting dynamical phenomena with an unprecedented level of sophistication and has greatly advanced our understanding of polyatomic reaction dynamics.

Momentum space view of the ultrafast dynamics of surface photocurrents on topological insulators

NASA Astrophysics Data System (ADS)

Kuroda, K.; Reimann, J.; Güdde, J.; Höfer, U.

2017-02-01

The Dirac-cone surface states of topological insulators are characterized by a chiral spin texture in k-space with the electron spin locked to its parallel momentum. Mid-infrared pump pulses can induce spin-polarized photocurrents in such a topological surface state by optical transitions between the occupied and unoccupied part of the Dirac cone. We monitor the ultrafast dynamics of the corresponding asymmetric electron population in momentum space directly by time- and angle-resolved two-photon photoemission (2PPE). The elastic scattering times of 2.5 ps deduced for Sb2Te3 corresponds to a mean-fee path of 0.75 μm in real space.

Compact acoustic levitation device for studies in fluid dynamics and material science in the laboratory and microgravity

NASA Technical Reports Server (NTRS)

Trinh, E. H.

1985-01-01

An ultrasonic levitation device operable in both ordinary ground-based as well as in potential space-borne laboratories is described together with its various applications in the fields of fluid dynamics, material science, and light scattering. Some of the phenomena which can be studied by this instrument include surface waves on freely suspended liquids, the variations of the surface tension with temperature and contamination, the deep undercooling of materials with the temperature variations of their density and viscosity, and finally some of the optical diffraction properties of transparent substances.

Structure and Dynamics of Interfaces: Drops and Films

NASA Technical Reports Server (NTRS)

Mann, J. Adin, Jr.; Mann, Elizabeth K.; Meyer, William V.; Neumann, A. Wilhelm; Tavana, Hossein

2015-01-01

We aim to acquire measurements of the structure and dynamics of certain liquid-fluid interfaces using an ensemble of techniques in collaboration: (1) Total internal reflection (TIR) Surface light scattering spectroscopy (SLSS), (2) Brewster angle microscopy (BAM), and (3) Drop-shape analysis. SLSS and BAM can be done on a shared interfacial footprint. Results using a 50-50 mixture of pentane-isohexane, which extends the range of NASA's Confined Vapor Bubble (CVB) experiment, yield surface tension results that differ from the expected Langmuir Fit. These results were confirmed using both the SLSS and drop-shape analysis approaches.

Dynamic data driven bidirectional reflectance distribution function measurement system

NASA Astrophysics Data System (ADS)

Nauyoks, Stephen E.; Freda, Sam; Marciniak, Michael A.

2014-09-01

The bidirectional reflectance distribution function (BRDF) is a fitted distribution function that defines the scatter of light off of a surface. The BRDF is dependent on the directions of both the incident and scattered light. Because of the vastness of the measurement space of all possible incident and reflected directions, the calculation of BRDF is usually performed using a minimal amount of measured data. This may lead to poor fits and uncertainty in certain regions of incidence or reflection. A dynamic data driven application system (DDDAS) is a concept that uses an algorithm on collected data to influence the collection space of future data acquisition. The authors propose a DDD-BRDF algorithm that fits BRDF data as it is being acquired and uses on-the-fly fittings of various BRDF models to adjust the potential measurement space. In doing so, it is hoped to find the best model to fit a surface and the best global fit of the BRDF with a minimum amount of collection space.

Surface-enhanced FAST CARS: en route to quantum nano-biophotonics

NASA Astrophysics Data System (ADS)

Voronine, Dmitri V.; Zhang, Zhenrong; Sokolov, Alexei V.; Scully, Marlan O.

2018-02-01

Quantum nano-biophotonics as the science of nanoscale light-matter interactions in biological systems requires developing new spectroscopic tools for addressing the challenges of detecting and disentangling weak congested optical signals. Nanoscale bio-imaging addresses the challenge of the detection of weak resonant signals from a few target biomolecules in the presence of the nonresonant background from many undesired molecules. In addition, the imaging must be performed rapidly to capture the dynamics of biological processes in living cells and tissues. Label-free non-invasive spectroscopic techniques are required to minimize the external perturbation effects on biological systems. Various approaches were developed to satisfy these requirements by increasing the selectivity and sensitivity of biomolecular detection. Coherent anti-Stokes Raman scattering (CARS) and surface-enhanced Raman scattering (SERS) spectroscopies provide many orders of magnitude enhancement of chemically specific Raman signals. Femtosecond adaptive spectroscopic techniques for CARS (FAST CARS) were developed to suppress the nonresonant background and optimize the efficiency of the coherent optical signals. This perspective focuses on the application of these techniques to nanoscale bio-imaging, discussing their advantages and limitations as well as the promising opportunities and challenges of the combined coherence and surface enhancements in surface-enhanced coherent anti-Stokes Raman scattering (SECARS) and tip-enhanced coherent anti-Stokes Raman scattering (TECARS) and the corresponding surface-enhanced FAST CARS techniques. Laser pulse shaping of near-field excitations plays an important role in achieving these goals and increasing the signal enhancement.

Retrieval method of aerosol extinction coefficient profile by an integral lidar system and case study

NASA Astrophysics Data System (ADS)

Shan, Huihui; Zhang, Hui; Liu, Junjian; Wang, Shenhao; Ma, Xiaomin; Zhang, Lianqing; Liu, Dong; Xie, Chenbo; Tao, Zongming

2018-02-01

Aerosol extinction coefficient profile is an essential parameter for atmospheric radiation model. But it is difficult to get the full aerosol extinction profile from the ground to the tropopause especially in near ground precisely using backscattering lidar. A combined measurement of side-scattering, backscattering and Raman-scattering lidar is proposed to retrieve the aerosol extinction coefficient profile from the surface to the tropopause which covered a dynamic range of 5 orders. The side-scattering technique solves the dead zone and the overlap problem caused by the traditional lidar in the near range. Using the Raman-scattering the aerosol lidar ratio (extinction to backscatter ratio) can be obtained. The cases studies in this paper show the proposed method is reasonable and feasible.

Agglomeration dynamics of germanium islands on a silicon oxide substrate: A grazing incidence small-angle x-ray scattering study

NASA Astrophysics Data System (ADS)

Cheynis, F.; Leroy, F.; Passanante, T.; Müller, P.

2013-04-01

Grazing-incidence small-angle X-ray scattering (GISAXS) and grazing-incidence X-ray diffraction techniques are used to characterise the thermally induced solid-state dewetting of Ge(001) thin films leading to the formation of 3D Ge islands. A quantitative analysis based on the Kolmogorov-Johnson-Mehl-Avrami model is derived. The main physical parameters controlling the dewetting (activation energy and kinetic pre-factors) are determined. Assuming that the dewetting is driven by surface/interface minimisation and limited by surface diffusion, the Ge surface self-diffusion reads as Ds ,0c0 e-Ea/(kBT) ˜3×1018 e-2.6±0.3eV/(kBT) nm2/s. GISAXS technique enables to reconstruct the mean Ge-island shape, including facets.

Surface plasmon polaritons and waveguide modes at structured and inhomogeneous surfaces

NASA Astrophysics Data System (ADS)

Polanco, Javier

In chapter 1, properties of a p-polarized surface plasmon polariton are studied, propagating circumferentially around a portion of a cylindrical interface between vacuum and a metal, a situation investigated earlier by M. V. Berry (J. Phys. A: Math. Gen. 8, (1975) 1952). When the metal is convex toward the vacuum this mode is radiative and consequently is attenuated as it propagates on the cylindrical surface. An approximate analytic solution of the dispersion relation for this wave is obtained by an approach different from the one used by Berry, and plots of the real and imaginary parts of its wave number are presented. When the metal is concave to the vacuum, the resulting dispersion relation possesses a multiplicity of solutions that have the nature of waveguide modes that owe their existence to the curvature of the interface. In chapter 2, the reduced Rayleigh equation for the scattering of a surface plasmon polariton incident normally on a one-dimensional ridge or groove on an otherwise planar metal surface is solved by a purely numerical approach. The solution is used to calculate the reflectivity and transmissivity of the surface plasmon polariton, and its conversion into volume electromagnetic waves in the vacuum above the metal surface. The results obtained are compared with those of earlier calculations of these quantities. In chapter 3, the results of the previous chapter are extended to the scattering of a surface plasmon polariton incident non-normally on a one-dimensional ridge or groove on an otherwise planar metal surface. As before, the reflectivity and transmissivity of the surface plasmon polariton are calculated, and its conversion into volume electromagnetic waves in the vacuum above the metal surface. In chapter 4, the dynamics of the scattering of surface plasmon polariton (SPP) pulses are investigated theoretically, by single nanoscale metal Gaussian defects through a rigorous calculation of the time dependence of the reflected and transmitted SPP and of the angular distribution of the scattered light.

Interactions in the aqueous phase and adsorption at the air-water interface of caseinoglycomacropeptide (GMP) and beta-lactoglobulin mixed systems.

PubMed

Martinez, María J; Sánchez, Cecilio Carrera; Patino, Juan M Rodríguez; Pilosof, Ana M R

2009-01-01

The aim of this work was to study the interactions and adsorption of caseinoglycomacropeptide (GMP) and GMP:beta-lactoglobulin (beta-lg) mixed system in the aqueous phase and at the air-water interface. The existence of associative interactions between GMP and beta-lg in the aqueous phase was investigated by dynamic light scattering, differential scanning calorimetry (DSC), fluorometry and native PAGE-electrophoresis. The surface pressure isotherm and the static and dynamic surface pressure were determined by tensiometry and surface dilatational properties. The results showed that GMP presented higher surface activity than beta-lg at a concentration of 4%wt but beta-lg showed higher film forming ability. In the mixed systems beta-lg dominated the static and dynamic surface pressure and the rheological properties of interfacial films suggesting that beta-lg hinders GMP adsorption because, in simple competition, GMP should dominate because of its higher surface activity. The surface predominance of beta-lg can be attributed to binding of GMP to beta-lg in the aqueous phase that prevents GMP adsorption on its own.

Diffusive and rotational dynamics of condensed n-H2 confined in MCM-41

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

Prisk, Timothy R; Bryan, Matthew; Sokol, Paul E

2014-01-01

In this paper, we report an inelastic neutron scattering study of liquid and solid n-H2 confined within MCM-41. This is a high surface area, mesoporous silica glass with a narrow pore size distribution centered at 3.5 nm. The scattering data provides information about the diffusive and rotational dynamics of the adsorbed n-H2 at low temperatures. In the liquid state, the neutron scattering data demonstrates that only a fraction of the adsorbed o-H2 is mobile on the picosecond time scale. This mobile fraction undergoes liquid-like jump diffusion, and values for the residence time t and effective mean-squared displacement hu2i are reportedmore » as a function of pore filling. In the solid state, the rotational energy levels of adsorbed H2 are strongly perturbed from their free quantum rotor behavior in the bulk solid. The underlying orientational potential of the hindered rotors is due to the surface roughness and heterogeneity of the MCM-41 pore walls. This potential is compared to the hindering potential of other porous silicas, such as Vycor. Strong selective adsorption makes the interfacial layer rich in o-H2, leaving the inner core volume consisting of a depleted mixture of o-H2 and p-H2.« less

Characterization of diffraction gratings scattering in uv and ir for space applications

NASA Astrophysics Data System (ADS)

Achour, Sakina; Kuperman-Le Bihan, Quentin; Etcheto, Pierre

2017-09-01

The use of Bidirectional Scatter Distribution Function (BSDF) in space industry and especially when designing telescopes is a key feature. Indeed when speaking about space industry, one can immediately think about stray light issues. Those important phenomena are directly linked to light scattering. Standard BSDF measurement goniophotometers often have a resolution of about 0.1° and are mainly working in or close to the visible spectrum. This resolution is far too loose to characterize ultra-polished surfaces. Besides, wavelength range of BSDF measurements for space projects needs to be done far from visible range. How can we measure BSDF of ultra-polished surfaces and diffraction gratings in the UV and IR range with high resolution? We worked on developing a new goniophometer bench in order to be able to characterize scattering of ultra-polished surfaces and diffraction gratings used in everyday space applications. This ten meters long bench was developed using a collimated beam approach as opposed to goniophotometer using focused beam. Sources used for IR characterization were CO2 (10.6?m) and Helium Neon (3.39?m) lasers. Regarding UV sources, a collimated and spatially filtered UV LED was used. The detection was ensure by a photomultiplier coupled with synchronous detection as well as a MCT InSb detector. The so-built BSDF measurement instrument allowed us to measure BSDF of ultra-polished surfaces as well as diffraction gratings with an angular resolution of 0.02° and a dynamic of 1013 in the visible range. In IR as well as in UV we manage to get 109 with same angular resolution of 0.02°. The 1m arm and translation stages allows us to measure samples up to 200mm. Thanks to such a device allowing ultra-polished materials as well as diffraction gratings scattering characterization, it is possible to implement those BSDF measurements into simulation software and predict stray light issues. This is a big help for space industry engineers to apprehend stray light due to surface finishes and to delete those effects before the whole project is done. We are now thinking of possible improvement on our optical bench to try to get dynamic in IR and UV similar to what we have in visible range (e.g. 1013).

Self-similar assemblies of globular whey proteins at the air-water interface: effect of the structure.

PubMed

Mahmoudi, Najet; Gaillard, Cédric; Boué, François; Axelos, Monique A V; Riaublanc, Alain

2010-05-01

We investigated the structure of heat-induced assemblies of whey globular proteins using small angle neutron scattering (SANS), static and dynamic light scattering (SLS and DLS), and cryogenic transmission electron microscopy (Cryo-TEM). Whey protein molecules self-assemble in fractal aggregates with a structure density depending on the electrostatic interactions. We determined the static and dynamic properties of interfacial layer formed by the protein assemblies, upon adsorption and spreading at the air-water interface using surface film balance and interfacial dilatational rheology. Upon spreading, all whey protein systems show a power-law scaling behavior of the surface pressure versus concentration in the semi-dilute surface concentration regime, with an exponent ranging from 5.5 to 9 depending on the electrostatic interactions and the aggregation state. The dilatational modulus derived from surface pressure isotherms shows a main peak at 6-8 mN/m, generally considered to be the onset of a conformational change in the monolayer, and a second peak or a shoulder at 15 mN/m. Long-time adsorption kinetics give similar results for both the native whey proteins and the corresponding self-similar assemblies, with a systematic effect of the ionic strength. Copyright 2010 Elsevier Inc. All rights reserved.

Prediction of Viking lander camera image quality

NASA Technical Reports Server (NTRS)

Huck, F. O.; Burcher, E. E.; Jobson, D. J.; Wall, S. D.

1976-01-01

Formulations are presented that permit prediction of image quality as a function of camera performance, surface radiance properties, and lighting and viewing geometry. Predictions made for a wide range of surface radiance properties reveal that image quality depends strongly on proper camera dynamic range command and on favorable lighting and viewing geometry. Proper camera dynamic range commands depend mostly on the surface albedo that will be encountered. Favorable lighting and viewing geometries depend mostly on lander orientation with respect to the diurnal sun path over the landing site, and tend to be independent of surface albedo and illumination scattering function. Side lighting with low sun elevation angles (10 to 30 deg) is generally favorable for imaging spatial details and slopes, whereas high sun elevation angles are favorable for measuring spectral reflectances.

Capacitance, charge dynamics, and electrolyte-surface interactions in functionalized carbide-derived carbon electrodes

DOE PAGES

Dyatkin, Boris; Mamontov, Eugene; Cook, Kevin M.; ...

2015-12-24

Our study analyzed the dynamics of ionic liquid electrolyte inside of defunctionalized, hydrogenated, and aminated pores of carbide-derived carbon supercapacitor electrodes. The approach tailors surface functionalities and tunes nanoporous structures to decouple the influence of pore wall composition on capacitance, ionic resistance, and long-term cyclability. Moreover, quasi-elastic neutron scattering probes the self-diffusion properties and electrode-ion interactions of electrolyte molecules confined in functionalized pores. Room-temperature ionic liquid interactions in confined pores are strongest when the hydrogen-containing groups are present on the surface. This property translates into higher capacitance and greater ion transport through pores during electrochemical cycling. Aminated pores, unlike hydrogenatedmore » pores, do not favorably interact with ionic liquid ions and, subsequently, are outperformed by defunctionalized surfaces.« less

Dynamics of water bound to crystalline cellulose

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

O’Neill, Hugh; Pingali, Sai Venkatesh; Petridis, Loukas

Interactions of water with cellulose are of both fundamental and technological importance. Here, we characterize the properties of water associated with cellulose using deuterium labeling, neutron scattering and molecular dynamics simulation. Quasi-elastic neutron scattering provided quantitative details about the dynamical relaxation processes that occur and was supported by structural characterization using small-angle neutron scattering and X-ray diffraction. We can unambiguously detect two populations of water associated with cellulose. The first is “non-freezing bound” water that gradually becomes mobile with increasing temperature and can be related to surface water. The second population is consistent with confined water that abruptly becomes mobilemore » at ~260 K, and can be attributed to water that accumulates in the narrow spaces between the microfibrils. Quantitative analysis of the QENS data showed that, at 250 K, the water diffusion coefficient was 0.85 ± 0.04 × 10-10 m2sec-1 and increased to 1.77 ± 0.09 × 10-10 m2sec-1 at 265 K. MD simulations are in excellent agreement with the experiments and support the interpretation that water associated with cellulose exists in two dynamical populations. Our results provide clarity to previous work investigating the states of bound water and provide a new approach for probing water interactions with lignocellulose materials.« less

Theoretical and Experimental Studies in Reactive Scattering.

DTIC Science & Technology

1986-08-11

dynamics 3. Three-dimensional reaction dynamics 4. Anisotropic potentials for He + C02, OCS, CS2 .. 5. Production of a high intensity-high energy beam of...involving beams of He atoms, H atoms and metastable H molecules aimed at the determination of potential energy surfaces involving these systems. 2... energy of 0.3 ’, Kcal/mole below the top of the barrier, the reaction probability from ground S"t vibrational state reagent to ground vibrational

Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Yoshii, Noriyuki; Nimura, Yuki; Fujimoto, Kazushi; Okazaki, Susumu

2017-07-01

The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C12E8) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point.

Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study.

PubMed

Yoshii, Noriyuki; Nimura, Yuki; Fujimoto, Kazushi; Okazaki, Susumu

2017-07-21

The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C 12 E 8 ) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point.

Theoretical approach to resonant inelastic x-ray scattering in iron-based superconductors at the energy scale of the superconducting gap

PubMed Central

Marra, Pasquale; van den Brink, Jeroen; Sykora, Steffen

2016-01-01

We develop a phenomenological theory to predict the characteristic features of the momentum-dependent scattering amplitude in resonant inelastic x-ray scattering (RIXS) at the energy scale of the superconducting gap in iron-based super-conductors. Taking into account all relevant orbital states as well as their specific content along the Fermi surface we evaluate the charge and spin dynamical structure factors for the compounds LaOFeAs and LiFeAs, based on tight-binding models which are fully consistent with recent angle-resolved photoemission spectroscopy (ARPES) data. We find a characteristic intensity redistribution between charge and spin dynamical structure factors which discriminates between sign-reversing and sign-preserving quasiparticle excitations. Consequently, our results show that RIXS spectra can distinguish between s± and s++ wave gap functions in the singlet pairing case. In addition, we find that an analogous intensity redistribution at small momenta can reveal the presence of a chiral p-wave triplet pairing. PMID:27151253

Structure and dynamics of water in nonionic reverse micelles: a combined time-resolved infrared and small angle x-ray scattering study.

PubMed

van der Loop, Tibert H; Panman, Matthijs R; Lotze, Stephan; Zhang, Jing; Vad, Thomas; Bakker, Huib J; Sager, Wiebke F C; Woutersen, Sander

2012-07-28

We study the structure and reorientation dynamics of nanometer-sized water droplets inside nonionic reverse micelles (water/Igepal-CO-520/cyclohexane) with time-resolved mid-infrared pump-probe spectroscopy and small angle x-ray scattering. In the time-resolved experiments, we probe the vibrational and orientational dynamics of the O-D bonds of dilute HDO:H(2)O mixtures in Igepal reverse micelles as a function of temperature and micelle size. We find that even small micelles contain a large fraction of water that reorients at the same rate as water in the bulk, which indicates that the polyethylene oxide chains of the surfactant do not penetrate into the water volume. We also observe that the confinement affects the reorientation dynamics of only the first hydration layer. From the temperature dependent surface-water dynamics, we estimate an activation enthalpy for reorientation of 45 ± 9 kJ mol(-1) (11 ± 2 kcal mol(-1)), which is close to the activation energy of the reorientation of water molecules in ice.

Ejected particle size measurement using Mie scattering in high explosive driven shockwave experiments

NASA Astrophysics Data System (ADS)

Monfared, S. K.; Buttler, W. T.; Frayer, D. K.; Grover, M.; LaLone, B. M.; Stevens, G. D.; Stone, J. B.; Turley, W. D.; Schauer, M. M.

2015-06-01

We report on the development of a diagnostic to provide constraints on the size of particles ejected from shocked metallic surfaces. The diagnostic is based on measurements of the intensity of laser light transmitted through a cloud of ejected particles as well as the angular distribution of scattered light, and the analysis of the resulting data is done using the Mie solution. We describe static experiments to test our experimental apparatus and present initial results of dynamic experiments on Sn targets. Improvements for future experiments are briefly discussed.

Assessment of bruising in fruits using dynamic speckle

NASA Astrophysics Data System (ADS)

Pajuelo, Myriam; Baldwin-Olguin, Guillermo; Rabal, Hector J.; Arizaga, Ricardo A.; Trivi, Marcelo

2001-08-01

When a rough surface changes, its optical properties change also and the scattered light shows intensity fluctuations named dynamic speckle. Fruits, even hard peel ones, shows a speckle activity that can be related to maturity, turgor, damage, aging, and mechanical properties. Many techniques have been sued to study these properties, most of them destructive ones. We present an application of dynamical speckle to the study of impact on apples and the analysis of bruises produced by them. The aim is to correlate physical properties of apples with quality factors.

Communication: Hot-atom abstraction dynamics of hydrogen from tungsten surfaces: The role of surface structure

NASA Astrophysics Data System (ADS)

Galparsoro, Oihana; Busnengo, Heriberto Fabio; Juaristi, Joseba Iñaki; Crespos, Cédric; Alducin, Maite; Larregaray, Pascal

2017-09-01

Adiabatic and non-adiabatic quasiclassical molecular dynamics simulations are performed to investigate the role of the crystal face on hot-atom abstraction of H adsorbates by H scattering from covered W(100) and W(110). On both cases, hyperthermal diffusion is strongly affected by the energy dissipated into electron-hole pair excitations. As a result, the hot-atom abstraction is highly reduced in favor of adsorption at low incidence energy and low coverages, i.e., when the mean free path of the hyperthermal H is typically larger. Qualitatively, this reduction is rather similar on both surfaces, despite at such initial conditions, the abstraction process involves more subsurface penetration on W(100) than on W(110).

Neutron Scattering Studies of the Interplay of Amyloid β Peptide(1–40) and An Anionic Lipid 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol

DOE PAGES

Rai, Durgesh K.; Sharma, Veerendra K.; Anunciado, Divina; ...

2016-08-09

The interaction between lipid bilayers and Amyloid β peptide (Aβ) plays a critical role in proliferation of Alzheimer’s disease (AD). AD is expected to affect one in every 85 humans by 2050, and therefore, deciphering the interplay of Aβ and lipid bilayers at the molecular level is of profound importance. In this work, we applied an array of neutron scattering methods to study the structure and dynamics of Aβ(1–40) interacting 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol (DMPG) bilayers. In the structural investigations of lipid bilayer’s response to Aβ binding, Small Angle Neutron Scattering and Neutron Membrane Diffraction revealed that the Aβ anchors firmly to themore » highly charged DMPG bilayers in the interfacial region between water and hydrocarbon chain, and it doesn’t penetrate deeply into the bilayer. This association mode is substantiated by the dynamics studies with high resolution Quasi-Elastic Neutron Scattering experiments, showing that the addition of Aβ mainly affects the slower lateral motion of lipid molecules, especially in the fluid phase, but not the faster internal motion. The results revealed that Aβ associates with the highly charged membrane in surface with limited impact on the structure, but the altered membrane dynamics could have more influence on other membrane processes.« less

Wideband Interferometric Sensing and Imaging Polarimetry

NASA Technical Reports Server (NTRS)

Verdi, James Salvatore; Kessler, Otto; Boerner, Wolfgang-Martin

1996-01-01

Wideband Interferometric Sensing and Imaging Polarimetry (WISIP) has become an important, indispensible tool in wide area military surveillance and global environmental monitoring of the terrestrial and planetary covers. It enables dynamic, real time optimal feature extraction of significant characteristics of desirable targets and/or target sections with simultaneous suppression of undesirable background clutter and propagation path speckle at hitherto unknown clarity and never before achieved quality. WISIP may be adopted to the detection, recognition, and identification (DRI) of any stationary, moving or vibrating targets or distributed scatterer segments versus arbitrary stationary, dynamical changing and/or moving geo-physical/ecological environments, provided the instantaneous 2x2 phasor and 4x4 power density matrices for forward propagation/backward scattering, respectively, can be measured with sufficient accuracy. For example, the DRI of stealthy, dynamically moving inhomogeneous volumetric scatter environments such as precipitation scatter, the ocean/sea/lake surface boundary layers, the littoral coastal surf zones, pack ice and snow or vegetative canopies, dry sands and soils, etc. can now be successfully realized. A comprehensive overview is presented on how these modern high resolution/precision, complete polarimetric co-registered signature sensing and imaging techniques, complemented by full integration of novel navigational electronic tools, such as DGPS, will advance electromagnetic vector wave sensing and imaging towards the limits of physical realization. Various examples utilizing the most recent image data take sets of airborne, space shuttle, and satellite imaging systems demonstrate the utility of WISIP.

Diffraction of SH-waves by topographic features in a layered transversely isotropic half-space

NASA Astrophysics Data System (ADS)

Ba, Zhenning; Liang, Jianwen; Zhang, Yanju

2017-01-01

The scattering of plane SH-waves by topographic features in a layered transversely isotropic (TI) half-space is investigated by using an indirect boundary element method (IBEM). Firstly, the anti-plane dynamic stiffness matrix of the layered TI half-space is established and the free fields are solved by using the direct stiffness method. Then, Green's functions are derived for uniformly distributed loads acting on an inclined line in a layered TI half-space and the scattered fields are constructed with the deduced Green's functions. Finally, the free fields are added to the scattered ones to obtain the global dynamic responses. The method is verified by comparing results with the published isotropic ones. Both the steady-state and transient dynamic responses are evaluated and discussed. Numerical results in the frequency domain show that surface motions for the TI media can be significantly different from those for the isotropic case, which are strongly dependent on the anisotropy property, incident angle and incident frequency. Results in the time domain show that the material anisotropy has important effects on the maximum duration and maximum amplitudes of the time histories.

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

Rai, Durgesh K.; Sharma, Veerendra K.; Anunciado, Divina

The interaction between lipid bilayers and Amyloid β peptide (Aβ) plays a critical role in proliferation of Alzheimer’s disease (AD). AD is expected to affect one in every 85 humans by 2050, and therefore, deciphering the interplay of Aβ and lipid bilayers at the molecular level is of profound importance. In this work, we applied an array of neutron scattering methods to study the structure and dynamics of Aβ(1–40) interacting 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol (DMPG) bilayers. In the structural investigations of lipid bilayer’s response to Aβ binding, Small Angle Neutron Scattering and Neutron Membrane Diffraction revealed that the Aβ anchors firmly to themore » highly charged DMPG bilayers in the interfacial region between water and hydrocarbon chain, and it doesn’t penetrate deeply into the bilayer. This association mode is substantiated by the dynamics studies with high resolution Quasi-Elastic Neutron Scattering experiments, showing that the addition of Aβ mainly affects the slower lateral motion of lipid molecules, especially in the fluid phase, but not the faster internal motion. The results revealed that Aβ associates with the highly charged membrane in surface with limited impact on the structure, but the altered membrane dynamics could have more influence on other membrane processes.« less

The Complicate Observations and Multi-Parameter Land Information Constructions on Allied Telemetry Experiment (COMPLICATE)

PubMed Central

Tian, Xin; Li, Zengyuan; Chen, Erxue; Liu, Qinhuo; Yan, Guangjian; Wang, Jindi; Niu, Zheng; Zhao, Shaojie; Li, Xin; Pang, Yong; Su, Zhongbo; van der Tol, Christiaan; Liu, Qingwang; Wu, Chaoyang; Xiao, Qing; Yang, Le; Mu, Xihan; Bo, Yanchen; Qu, Yonghua; Zhou, Hongmin; Gao, Shuai; Chai, Linna; Huang, Huaguo; Fan, Wenjie; Li, Shihua; Bai, Junhua; Jiang, Lingmei; Zhou, Ji

2015-01-01

The Complicate Observations and Multi-Parameter Land Information Constructions on Allied Telemetry Experiment (COMPLICATE) comprises a network of remote sensing experiments designed to enhance the dynamic analysis and modeling of remotely sensed information for complex land surfaces. Two types of experimental campaigns were established under the framework of COMPLICATE. The first was designed for continuous and elaborate experiments. The experimental strategy helps enhance our understanding of the radiative and scattering mechanisms of soil and vegetation and modeling of remotely sensed information for complex land surfaces. To validate the methodologies and models for dynamic analyses of remote sensing for complex land surfaces, the second campaign consisted of simultaneous satellite-borne, airborne, and ground-based experiments. During field campaigns, several continuous and intensive observations were obtained. Measurements were undertaken to answer key scientific issues, as follows: 1) Determine the characteristics of spatial heterogeneity and the radiative and scattering mechanisms of remote sensing on complex land surfaces. 2) Determine the mechanisms of spatial and temporal scale extensions for remote sensing on complex land surfaces. 3) Determine synergist inversion mechanisms for soil and vegetation parameters using multi-mode remote sensing on complex land surfaces. Here, we introduce the background, the objectives, the experimental designs, the observations and measurements, and the overall advances of COMPLICATE. As a result of the implementation of COMLICATE and for the next several years, we expect to contribute to quantitative remote sensing science and Earth observation techniques. PMID:26332035

Lattice Waves, Spin Waves, and Neutron Scattering

DOE R&D Accomplishments Database

Brockhouse, Bertram N.

1962-03-01

Use of neutron inelastic scattering to study the forces between atoms in solids is treated. One-phonon processes and lattice vibrations are discussed, and experiments that verified the existence of the quantum of lattice vibrations, the phonon, are reviewed. Dispersion curves, phonon frequencies and absorption, and models for dispersion calculations are discussed. Experiments on the crystal dynamics of metals are examined. Dispersion curves are presented and analyzed; theory of lattice dynamics is considered; effects of Fermi surfaces on dispersion curves; electron-phonon interactions, electronic structure influence on lattice vibrations, and phonon lifetimes are explored. The dispersion relation of spin waves in crystals and experiments in which dispersion curves for spin waves in Co-Fe alloy and magnons in magnetite were obtained and the reality of the magnon was demonstrated are discussed. (D.C.W)

Detection of Objects Hidden in Highly Scattering Media Using Time-Gated Imaging Methods

NASA Technical Reports Server (NTRS)

Galland, Pierre A.; Wang, L.; Liang, X.; Ho, P. P.; Alfano, R. R.

2000-01-01

Non-intrusive and non-invasive optical imaging techniques has generated great interest among researchers for their potential applications to biological study, device characterization, surface defect detection, and jet fuel dynamics. Non-linear optical parametric amplification gate (NLOPG) has been used to detect back-scattered images of objects hidden in diluted Intralipid solutions. To directly detect objects hidden in highly scattering media, the diffusive component of light needs to be sorted out from early arrived ballistic and snake photons. In an optical imaging system, images are collected in transmission or back-scattered geometry. The early arrival photons in the transmission approach, always carry the direct information of the hidden object embedded in the turbid medium. In the back-scattered approach, the result is not so forth coming. In the presence of a scattering host, the first arrival photons in back-scattered approach will be directly photons from the host material. In the presentation, NLOPG was applied to acquire time resolved back-scattered images under the phase matching condition. A time-gated amplified signal was obtained through this NLOPG process. The system's gain was approximately 100 times. The time-gate was achieved through phase matching condition where only coherent photons retain their phase. As a result, the diffusive photons, which were the primary contributor to the background, were removed. With a large dynamic range and high resolution, time-gated early light imaging has the potential for improving rocket/aircraft design by determining jets shape and particle sizes. Refinements to these techniques may enable drop size measurements in the highly scattering, optically dense region of multi-element rocket injectors. These types of measurements should greatly enhance the design of stable, and higher performing rocket engines.

Surface Plasmons Carry the Pancharatnam-Berry Geometric Phase

NASA Astrophysics Data System (ADS)

Daniel, Salman; Saastamoinen, Kimmo; Saastamoinen, Toni; Vartiainen, Ismo; Friberg, Ari T.; Visser, Taco D.

2017-12-01

Surface plasmon polaritons (SPPs) are electromagnetic surface waves that travel along the boundary of a metal and a dielectric medium. They can be generated when freely propagating light is scattered by structural metallic features such as gratings or slits. In plasmonics, SPPs are manipulated, amplified, or routed before being converted back into light by a second scattering event. In this process, the light acquires a dynamic phase and perhaps an additional geometric phase associated with polarization changes. We examine the possibility that SPPs mediate the Pancharatnam-Berry phase, which follows from a closed path of successive in-phase polarization-state transformations on the Poincaré sphere and demonstrate that this is indeed the case. The geometric phase is shown to survive the light →SPP →light process and, moreover, its magnitude agrees with Pancharatnam's rule. Our findings are fundamental in nature and highly relevant for photonics applications.

Surface and finite size effect on fluctuations dynamics in nanoparticles with long-range order

NASA Astrophysics Data System (ADS)

Morozovska, A. N.; Eliseev, E. A.

2010-02-01

The influence of surface and finite size on the dynamics of the order parameter fluctuations and critical phenomena in the three-dimensional (3D)-confined systems with long-range order was not considered theoretically. In this paper, we study the influence of surface and finite size on the dynamics of the order parameter fluctuations in the particles of arbitrary shape. We consider concrete examples of the spherical and cylindrical ferroic nanoparticles within Landau-Ginzburg-Devonshire phenomenological approach. Allowing for the strong surface energy contribution in micro and nanoparticles, the analytical expressions derived for the Ornstein-Zernike correlator of the long-range order parameter spatial-temporal fluctuations, dynamic generalized susceptibility, relaxation times, and correlation radii discrete spectra are different from those known for bulk systems. Obtained analytical expressions for the correlation function of the order parameter spatial-temporal fluctuations in micro and nanosized systems can be useful for the quantitative analysis of the dynamical structural factors determined from magnetic resonance diffraction and scattering spectra. Besides the practical importance of the correlation function for the analysis of the experimental data, derived expressions for the fluctuations strength determine the fundamental limits of phenomenological theories applicability for 3D-confined systems.

A programmable metasurface with dynamic polarization, scattering and focusing control

NASA Astrophysics Data System (ADS)

Yang, Huanhuan; Cao, Xiangyu; Yang, Fan; Gao, Jun; Xu, Shenheng; Li, Maokun; Chen, Xibi; Zhao, Yi; Zheng, Yuejun; Li, Sijia

2016-10-01

Diverse electromagnetic (EM) responses of a programmable metasurface with a relatively large scale have been investigated, where multiple functionalities are obtained on the same surface. The unit cell in the metasurface is integrated with one PIN diode, and thus a binary coded phase is realized for a single polarization. Exploiting this anisotropic characteristic, reconfigurable polarization conversion is presented first. Then the dynamic scattering performance for two kinds of sources, i.e. a plane wave and a point source, is carefully elaborated. To tailor the scattering properties, genetic algorithm, normally based on binary coding, is coupled with the scattering pattern analysis to optimize the coding matrix. Besides, inverse fast Fourier transform (IFFT) technique is also introduced to expedite the optimization process of a large metasurface. Since the coding control of each unit cell allows a local and direct modulation of EM wave, various EM phenomena including anomalous reflection, diffusion, beam steering and beam forming are successfully demonstrated by both simulations and experiments. It is worthwhile to point out that a real-time switch among these functionalities is also achieved by using a field-programmable gate array (FPGA). All the results suggest that the proposed programmable metasurface has great potentials for future applications.

A programmable metasurface with dynamic polarization, scattering and focusing control

PubMed Central

Yang, Huanhuan; Cao, Xiangyu; Yang, Fan; Gao, Jun; Xu, Shenheng; Li, Maokun; Chen, Xibi; Zhao, Yi; Zheng, Yuejun; Li, Sijia

2016-01-01

Diverse electromagnetic (EM) responses of a programmable metasurface with a relatively large scale have been investigated, where multiple functionalities are obtained on the same surface. The unit cell in the metasurface is integrated with one PIN diode, and thus a binary coded phase is realized for a single polarization. Exploiting this anisotropic characteristic, reconfigurable polarization conversion is presented first. Then the dynamic scattering performance for two kinds of sources, i.e. a plane wave and a point source, is carefully elaborated. To tailor the scattering properties, genetic algorithm, normally based on binary coding, is coupled with the scattering pattern analysis to optimize the coding matrix. Besides, inverse fast Fourier transform (IFFT) technique is also introduced to expedite the optimization process of a large metasurface. Since the coding control of each unit cell allows a local and direct modulation of EM wave, various EM phenomena including anomalous reflection, diffusion, beam steering and beam forming are successfully demonstrated by both simulations and experiments. It is worthwhile to point out that a real-time switch among these functionalities is also achieved by using a field-programmable gate array (FPGA). All the results suggest that the proposed programmable metasurface has great potentials for future applications. PMID:27774997

A programmable metasurface with dynamic polarization, scattering and focusing control.

PubMed

Yang, Huanhuan; Cao, Xiangyu; Yang, Fan; Gao, Jun; Xu, Shenheng; Li, Maokun; Chen, Xibi; Zhao, Yi; Zheng, Yuejun; Li, Sijia

2016-10-24

Diverse electromagnetic (EM) responses of a programmable metasurface with a relatively large scale have been investigated, where multiple functionalities are obtained on the same surface. The unit cell in the metasurface is integrated with one PIN diode, and thus a binary coded phase is realized for a single polarization. Exploiting this anisotropic characteristic, reconfigurable polarization conversion is presented first. Then the dynamic scattering performance for two kinds of sources, i.e. a plane wave and a point source, is carefully elaborated. To tailor the scattering properties, genetic algorithm, normally based on binary coding, is coupled with the scattering pattern analysis to optimize the coding matrix. Besides, inverse fast Fourier transform (IFFT) technique is also introduced to expedite the optimization process of a large metasurface. Since the coding control of each unit cell allows a local and direct modulation of EM wave, various EM phenomena including anomalous reflection, diffusion, beam steering and beam forming are successfully demonstrated by both simulations and experiments. It is worthwhile to point out that a real-time switch among these functionalities is also achieved by using a field-programmable gate array (FPGA). All the results suggest that the proposed programmable metasurface has great potentials for future applications.

A study on independently using static and dynamic light scattering methods to determine the coagulation rate

NASA Astrophysics Data System (ADS)

Zhou, Hongwei; Xu, Shenghua; Mi, Li; Sun, Zhiwei; Qin, Yanming

2014-09-01

Absolute coagulation rate constants were determined by independently, instead of simultaneously, using static and dynamic light scattering with the requested optical factors calculated by T-matrix method. The aggregating suspensions of latex particles with diameters of 500, 700, and 900 nm, that are all beyond validity limit of the traditional Rayleigh-Debye-Gans approximation, were adopted. The results from independent static and dynamic light scattering measurements were compared with those by simultaneously using static and dynamic light scattering; and three of them show good consistency. We found, theoretically and experimentally, that for independent static light scattering measurements there are blind scattering angles at that the scattering measurements become impossible and the number of blind angles increases rapidly with particle size. For independent dynamic light scattering measurements, however, there is no such a blind angle at all. A possible explanation of the observed phenomena is also presented.

Inelastic neutron scattering and molecular simulation of the dynamics of interlayer water in smectite clay minerals

DOE PAGES

Cygan, Randall T.; Daemen, Luke L.; Ilgen, Anastasia G.; ...

2015-11-16

The study of mineral–water interfaces is of great importance to a variety of applications including oil and gas extraction, gas subsurface storage, environmental contaminant treatment, and nuclear waste repositories. Understanding the fundamentals of that interface is key to the success of those applications. Confinement of water in the interlayer of smectite clay minerals provides a unique environment to examine the interactions among water molecules, interlayer cations, and clay mineral surfaces. Smectite minerals are characterized by a relatively low layer charge that allows the clay to swell with increasing water content. Montmorillonite and beidellite varieties of smectite were investigated to comparemore » the impact of the location of layer charge on the interlayer structure and dynamics. Inelastic neutron scattering of hydrated and dehydrated cation-exchanged smectites was used to probe the dynamics of the interlayer water (200–900 cm –1 spectral region) and identify the shift in the librational edge as a function of the interlayer cation. Molecular dynamics simulations of equivalent phases and power spectra, derived from the resulting molecular trajectories, indicate a general shift in the librational behavior with interlayer cation that is generally consistent with the neutron scattering results for the monolayer hydrates. Both neutron scattering and power spectra exhibit librational structures affected by the location of layer charge and by the charge of the interlayer cation. Furthermore, divalent cations (Ba 2+ and Mg 2+) characterized by large hydration enthalpies typically exhibit multiple broad librational peaks compared to monovalent cations (Cs + and Na +), which have relatively small hydration enthalpies.« less

Surface phononic graphene

NASA Astrophysics Data System (ADS)

Yu, Si-Yuan; Sun, Xiao-Chen; Ni, Xu; Wang, Qing; Yan, Xue-Jun; He, Cheng; Liu, Xiao-Ping; Feng, Liang; Lu, Ming-Hui; Chen, Yan-Feng

2016-12-01

Strategic manipulation of wave and particle transport in various media is the key driving force for modern information processing and communication. In a strongly scattering medium, waves and particles exhibit versatile transport characteristics such as localization, tunnelling with exponential decay, ballistic, and diffusion behaviours due to dynamical multiple scattering from strong scatters or impurities. Recent investigations of graphene have offered a unique approach, from a quantum point of view, to design the dispersion of electrons on demand, enabling relativistic massless Dirac quasiparticles, and thus inducing low-loss transport either ballistically or diffusively. Here, we report an experimental demonstration of an artificial phononic graphene tailored for surface phonons on a LiNbO3 integrated platform. The system exhibits Dirac quasiparticle-like transport, that is, pseudo-diffusion at the Dirac point, which gives rise to a thickness-independent temporal beating for transmitted pulses, an analogue of Zitterbewegung effects. The demonstrated fully integrated artificial phononic graphene platform here constitutes a step towards on-chip quantum simulators of graphene and unique monolithic electro-acoustic integrated circuits.

Ultrafast and nonlinear surface-enhanced Raman spectroscopy.

PubMed

Gruenke, Natalie L; Cardinal, M Fernanda; McAnally, Michael O; Frontiera, Renee R; Schatz, George C; Van Duyne, Richard P

2016-04-21

Ultrafast surface-enhanced Raman spectroscopy (SERS) has the potential to study molecular dynamics near plasmonic surfaces to better understand plasmon-mediated chemical reactions such as plasmonically-enhanced photocatalytic or photovoltaic processes. This review discusses the combination of ultrafast Raman spectroscopic techniques with plasmonic substrates for high temporal resolution, high sensitivity, and high spatial resolution vibrational spectroscopy. First, we introduce background information relevant to ultrafast SERS: the mechanisms of surface enhancement in Raman scattering, the characterization of plasmonic materials with ultrafast techniques, and early complementary techniques to study molecule-plasmon interactions. We then discuss recent advances in surface-enhanced Raman spectroscopies with ultrafast pulses with a focus on the study of molecule-plasmon coupling and molecular dynamics with high sensitivity. We also highlight the challenges faced by this field by the potential damage caused by concentrated, highly energetic pulsed fields in plasmonic hotspots, and finally the potential for future ultrafast SERS studies.

Vibrational inelastic and charge transfer processes in H++H2 system: An ab initio study

NASA Astrophysics Data System (ADS)

Amaran, Saieswari; Kumar, Sanjay

2007-12-01

State-resolved differential cross sections, total and integral cross sections, average vibrational energy transfer, and the relative probabilities are computed for the H++H2 system using the newly obtained ab initio potential energy surfaces at the full CI/cc-pVQZ level of accuracy which allow for both the direct vibrational inelastic and the charge transfer processes. The quantum dynamics is treated within the vibrational close-coupling infinite-order-sudden approximation approach using the two ab initio quasidiabatic potential energy surfaces. The computed collision attributes for both the processes are compared with the available state-to-state scattering experiments at Ec.m.=20eV. The results are in overall good agreement with most of the observed scattering features such as rainbow positions, integral cross sections, and relative vibrational energy transfers. A comparison with the earlier theoretical study carried out on the semiempirical surfaces (diatomics in molecules) is also made to illustrate the reliability of the potential energy surfaces used in the present work.

Static and dynamic light scattering by red blood cells: A numerical study.

PubMed

Mauer, Johannes; Peltomäki, Matti; Poblete, Simón; Gompper, Gerhard; Fedosov, Dmitry A

2017-01-01

Light scattering is a well-established experimental technique, which gains more and more popularity in the biological field because it offers the means for non-invasive imaging and detection. However, the interpretation of light-scattering signals remains challenging due to the complexity of most biological systems. Here, we investigate static and dynamic scattering properties of red blood cells (RBCs) using two mesoscopic hydrodynamics simulation methods-multi-particle collision dynamics and dissipative particle dynamics. Light scattering is studied for various membrane shear elasticities, bending rigidities, and RBC shapes (e.g., biconcave and stomatocyte). Simulation results from the two simulation methods show good agreement, and demonstrate that the static light scattering of a diffusing RBC is not very sensitive to the changes in membrane properties and moderate alterations in cell shapes. We also compute dynamic light scattering of a diffusing RBC, from which dynamic properties of RBCs such as diffusion coefficients can be accessed. In contrast to static light scattering, the dynamic measurements can be employed to differentiate between the biconcave and stomatocytic RBC shapes and generally allow the differentiation based on the membrane properties. Our simulation results can be used for better understanding of light scattering by RBCs and the development of new non-invasive methods for blood-flow monitoring.

Static and dynamic light scattering by red blood cells: A numerical study

PubMed Central

Mauer, Johannes; Peltomäki, Matti; Poblete, Simón; Gompper, Gerhard

2017-01-01

Light scattering is a well-established experimental technique, which gains more and more popularity in the biological field because it offers the means for non-invasive imaging and detection. However, the interpretation of light-scattering signals remains challenging due to the complexity of most biological systems. Here, we investigate static and dynamic scattering properties of red blood cells (RBCs) using two mesoscopic hydrodynamics simulation methods—multi-particle collision dynamics and dissipative particle dynamics. Light scattering is studied for various membrane shear elasticities, bending rigidities, and RBC shapes (e.g., biconcave and stomatocyte). Simulation results from the two simulation methods show good agreement, and demonstrate that the static light scattering of a diffusing RBC is not very sensitive to the changes in membrane properties and moderate alterations in cell shapes. We also compute dynamic light scattering of a diffusing RBC, from which dynamic properties of RBCs such as diffusion coefficients can be accessed. In contrast to static light scattering, the dynamic measurements can be employed to differentiate between the biconcave and stomatocytic RBC shapes and generally allow the differentiation based on the membrane properties. Our simulation results can be used for better understanding of light scattering by RBCs and the development of new non-invasive methods for blood-flow monitoring. PMID:28472125

Microscopic modeling of gas-surface scattering: II. Application to argon atom adsorption on a platinum (111) surface

NASA Astrophysics Data System (ADS)

Filinov, A.; Bonitz, M.; Loffhagen, D.

2018-06-01

A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The combined model is based on a classification of all atom trajectories according to their energies into trapped, quasi-trapped and scattering states. The number of particles in each of the three classes obeys coupled rate equations. The coefficients in the rate equations are the transition probabilities between these states which are obtained from MD simulations. While these rates are generally time-dependent, after a characteristic time scale t E of several tens of picoseconds they become stationary allowing for a rather simple analysis. Here, we investigate this time scale by analyzing in detail the temporal evolution of the energy distribution functions of the adsorbate atoms. We separately study the energy loss distribution function of the atoms and the distribution function of in-plane and perpendicular energy components. Further, we compute the sticking probability of argon atoms as a function of incident energy, angle and lattice temperature. Our model is important for plasma-surface modeling as it allows to extend accurate simulations to longer time scales.

Testing Modified Newtonian Dynamics with Low Surface Brightness Galaxies: Rotation Curve FITS

NASA Astrophysics Data System (ADS)

de Blok, W. J. G.; McGaugh, S. S.

1998-11-01

We present modified Newtonian dynamics (MOND) fits to 15 rotation curves of low surface brightness (LSB) galaxies. Good fits are readily found, although for a few galaxies minor adjustments to the inclination are needed. Reasonable values for the stellar mass-to-light ratios are found, as well as an approximately constant value for the total (gas and stars) mass-to-light ratio. We show that the LSB galaxies investigated here lie on the one, unique Tully-Fisher relation, as predicted by MOND. The scatter on the Tully-Fisher relation can be completely explained by the observed scatter in the total mass-to-light ratio. We address the question of whether MOND can fit any arbitrary rotation curve by constructing a plausible fake model galaxy. While MOND is unable to fit this hypothetical galaxy, a normal dark-halo fit is readily found, showing that dark matter fits are much less selective in producing fits. The good fits to rotation curves of LSB galaxies support MOND, especially because these are galaxies with large mass discrepancies deep in the MOND regime.

Differential dynamic microscopy of weakly scattering and polydisperse protein-rich clusters

NASA Astrophysics Data System (ADS)

Safari, Mohammad S.; Vorontsova, Maria A.; Poling-Skutvik, Ryan; Vekilov, Peter G.; Conrad, Jacinta C.

2015-10-01

Nanoparticle dynamics impact a wide range of biological transport processes and applications in nanomedicine and natural resource engineering. Differential dynamic microscopy (DDM) was recently developed to quantify the dynamics of submicron particles in solutions from fluctuations of intensity in optical micrographs. Differential dynamic microscopy is well established for monodisperse particle populations, but has not been applied to solutions containing weakly scattering polydisperse biological nanoparticles. Here we use bright-field DDM (BDDM) to measure the dynamics of protein-rich liquid clusters, whose size ranges from tens to hundreds of nanometers and whose total volume fraction is less than 10-5. With solutions of two proteins, hemoglobin A and lysozyme, we evaluate the cluster diffusion coefficients from the dependence of the diffusive relaxation time on the scattering wave vector. We establish that for weakly scattering populations, an optimal thickness of the sample chamber exists at which the BDDM signal is maximized at the smallest sample volume. The average cluster diffusion coefficient measured using BDDM is consistently lower than that obtained from dynamic light scattering at a scattering angle of 90∘. This apparent discrepancy is due to Mie scattering from the polydisperse cluster population, in which larger clusters preferentially scatter more light in the forward direction.

Room Temperature Synthesis of Highly Monodisperse and Sers-Active Glucose-Reduced Gold Nanoparticles

NASA Astrophysics Data System (ADS)

Boitor, R. A.; Tódor, I. Sz.; Leopold, L. F.; Leopold, N.

2015-07-01

A novel method of synthesizing gold nanoparticles was developed through which glucose-coated nanospheres of high monodispersity were synthesized at room temperature. More than 85% of the nanoparticles showed a mean diameter of 8-9 nm. The nanoparticles were characterized through TEM, UV-Vis absorption spectroscopy, dynamic light scattering (DLS), and Zeta potential measurements and were found to be highly stable in colloidal form over time with a surface potential of -38.7 mV. The nanoparticles also showed a great Raman enhancing factor when they were tested as a surface-enhanced Raman scattering (SERS) substrate on various analytes such as rhodamine 6G, crystal violet chloride, cresyl violet chloride, rose bengal, and the Cu(II) 4-(2-pyridylazo)resorcinol complex at micromolar concentrations.

TOPICAL REVIEW: Quasielastic He atom scattering from surfaces: a stochastic description of the dynamics of interacting adsorbates

NASA Astrophysics Data System (ADS)

Martínez-Casado, R.; Vega, J. L.; Sanz, A. S.; Miret-Artés, S.

2007-08-01

The study of diffusion and low-frequency vibrational motions of particles on metal surfaces is of paramount importance; it provides valuable information on the nature of the adsorbate-substrate and substrate-substrate interactions. In particular, the experimental broadening observed in the diffusive peak with increasing coverage is usually interpreted in terms of a dipole-dipole-like interaction among adsorbates via extensive molecular dynamics calculations within the Langevin framework. Here we present an alternative way to interpret this broadening by means of a purely stochastic description, namely the interacting single-adsorbate approximation, where two noise sources are considered: (1) a Gaussian white noise accounting for the surface friction and temperature, and (2) a white shot noise replacing the interaction potential between adsorbates. Standard Langevin numerical simulations for flat and corrugated surfaces (with a separable potential) illustrate the dynamics of Na atoms on a Cu(100) surface which fit fairly well to the analytical expressions issued from simple models (free particle and anharmonic oscillator) when the Gaussian approximation is assumed. A similar broadening is also expected for the frustrated translational mode peaks.

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

Pan, Jianjun; Cheng, Xiaolin; Heberle, Frederick A

Cholesterol and ether lipids are ubiquitous in mammalian cell membranes, and their interactions are crucial in ether lipid mediated cholesterol trafficking. We report on cholesterol s molecular interactions with ether lipids as determined using a combination of small-angle neutron and Xray scattering, and all-atom molecular dynamics (MD) simulations. A scattering density profile model for an ether lipid bilayer was developed using MD simulations, which was then used to simultaneously fit the different experimental scattering data. From analysis of the data the various bilayer structural parameters were obtained. Surface area constrained MD simulations were also performed to reproduce the experimental data.more » This iterative analysis approach resulted in good agreement between the experimental and simulated form factors. The molecular interactions taking place between cholesterol and ether lipids were then determined from the validated MD simulations. We found that in ether membranes cholesterol primarily hydrogen bonds with the lipid headgroup phosphate oxygen, while in their ester membrane counterparts cholesterol hydrogen bonds with the backbone ester carbonyls. This different mode of interaction between ether lipids and cholesterol induces cholesterol to reside closer to the bilayer surface, dehydrating the headgroup s phosphate moiety. Moreover, the three-dimensional lipid chain spatial density distribution around cholesterol indicates anisotropic chain packing, causing cholesterol to tilt. These insights lend a better understanding of ether lipid-mediated cholesterol trafficking and the roles that the different lipid species have in determining the structural and dynamical properties of membrane associated biomolecules.« less

Dynamics of water bound to crystalline cellulose.

PubMed

O'Neill, Hugh; Pingali, Sai Venkatesh; Petridis, Loukas; He, Junhong; Mamontov, Eugene; Hong, Liang; Urban, Volker; Evans, Barbara; Langan, Paul; Smith, Jeremy C; Davison, Brian H

2017-09-19

Interactions of water with cellulose are of both fundamental and technological importance. Here, we characterize the properties of water associated with cellulose using deuterium labeling, neutron scattering and molecular dynamics simulation. Quasi-elastic neutron scattering provided quantitative details about the dynamical relaxation processes that occur and was supported by structural characterization using small-angle neutron scattering and X-ray diffraction. We can unambiguously detect two populations of water associated with cellulose. The first is "non-freezing bound" water that gradually becomes mobile with increasing temperature and can be related to surface water. The second population is consistent with confined water that abruptly becomes mobile at ~260 K, and can be attributed to water that accumulates in the narrow spaces between the microfibrils. Quantitative analysis of the QENS data showed that, at 250 K, the water diffusion coefficient was 0.85 ± 0.04 × 10 -10  m 2 sec -1 and increased to 1.77 ± 0.09 × 10 -10  m 2 sec -1 at 265 K. MD simulations are in excellent agreement with the experiments and support the interpretation that water associated with cellulose exists in two dynamical populations. Our results provide clarity to previous work investigating the states of bound water and provide a new approach for probing water interactions with lignocellulose materials.

Gordon Research Conference on High Temperature Chemistry (1982), Tilton School, Tilton, New Hampshire, July 26-30, 1982.

DTIC Science & Technology

1982-08-01

Session on Recent Advances in High Temperature Chemistry’ Thursday. July 29 Ab Initio Calculations of Molecular W. Weltner, Discussion Leader Structure...atomic fluorescence 13 R. Schoonmaker, Oberlin College: "Scattering of molecular beams from surfaces, dynamics of gas-surface interactions and the...Air Force Geophys. Lab., Ianscom, AFB ,iA Group V1310, lela Park, Cleveland, OH 44112 01731 Saboungi, Marie-Louise off campus Myers, Clifford and

An IBEM solution to the scattering of plane SH-waves by a lined tunnel in elastic wedge space

NASA Astrophysics Data System (ADS)

Liu, Zhongxian; Liu, Lei

2015-02-01

The indirect boundary element method (IBEM) is developed to solve the scattering of plane SH-waves by a lined tunnel in elastic wedge space. According to the theory of single-layer potential, the scattered-wave field can be constructed by applying virtual uniform loads on the surface of lined tunnel and the nearby wedge surface. The densities of virtual loads can be solved by establishing equations through the continuity conditions on the interface and zero-traction conditions on free surfaces. The total wave field is obtained by the superposition of free field and scattered-wave field in elastic wedge space. Numerical results indicate that the IBEM can solve the diffraction of elastic wave in elastic wedge space accurately and efficiently. The wave motion feature strongly depends on the wedge angle, the angle of incidence, incident frequency, the location of lined tunnel, and material parameters. The waves interference and amplification effect around the tunnel in wedge space is more significant, causing the dynamic stress concentration factor on rigid tunnel and the displacement amplitude of flexible tunnel up to 50.0 and 17.0, respectively, more than double that of the case of half-space. Hence, considerable attention should be paid to seismic resistant or anti-explosion design of the tunnel built on a slope or hillside.

Instrumentation on Multi-Scaled Scattering of Bio-Macromolecular Solutions

PubMed Central

Chu, Benjamin; Fang, Dufei; Mao, Yimin

2015-01-01

The design, construction and initial tests on a combined laser light scattering and synchrotron X-ray scattering instrument can cover studies of length scales from atomic sizes in Angstroms to microns and dynamics from microseconds to seconds are presented. In addition to static light scattering (SLS), dynamic light scattering (DLS), small angle X-ray scattering (SAXS) and wide angle X-ray diffraction (WAXD), the light scattering instrument is being developed to carry out studies in mildly turbid solutions, in the presence of multiple scattering. Three-dimensional photon cross correlation function (3D-PCCF) measurements have been introduced to couple with synchrotron X-ray scattering to study the structure, size and dynamics of macromolecules in solution. PMID:25946340

Excitation laser energy dependence of surface-enhanced fluorescence showing plasmon-induced ultrafast electronic dynamics in dye molecules

NASA Astrophysics Data System (ADS)

Itoh, Tamitake; Yamamoto, Yuko S.; Tamaru, Hiroharu; Biju, Vasudevanpillai; Murase, Norio; Ozaki, Yukihiro

2013-06-01

We find unique properties accompanying surface-enhanced fluorescence (SEF) from dye molecules adsorbed on Ag nanoparticle aggregates, which generate surface-enhanced Raman scattering. The properties are observed in excitation laser energy dependence of SEF after excluding plasmonic spectral modulation in SEF. The unique properties are large blue shifts of fluorescence spectra, deviation of ratios between anti-Stokes SEF intensity and Stokes from those of normal fluorescence, super-broadening of Stokes spectra, and returning to original fluorescence by lower energy excitation. We elucidate that these properties are induced by electromagnetic enhancement of radiative decay rates exceeding the vibrational relaxation rates within an electronic excited state, which suggests that molecular electronic dynamics in strong plasmonic fields can be largely deviated from that in free space.

Collisional and dynamical processes in moon and planet formation

NASA Technical Reports Server (NTRS)

1979-01-01

The collisional and dynamical processes in moon and planet formation are discussed. A hydrodynamic code of collision calculations, the orbital element changes due to gravitational scattering, a validation of the mass shifting algorithm, a theory of rotations, and the origin of asteroids are studied. A numerical model of planet growth is discussed and a methodology to evaluate the rate at which megaregolith increases its depth as a function of total accumulate number of impacts on an initially smooth, coherent surface is described.

Compton scattering collision module for OSIRIS

NASA Astrophysics Data System (ADS)

Del Gaudio, Fabrizio; Grismayer, Thomas; Fonseca, Ricardo; Silva, Luís

2017-10-01

Compton scattering plays a fundamental role in a variety of different astrophysical environments, such as at the gaps of pulsars and the stagnation surface of black holes. In these scenarios, Compton scattering is coupled with self-consistent mechanisms such as pair cascades. We present the implementation of a novel module, embedded in the self-consistent framework of the PIC code OSIRIS 4.0, capable of simulating Compton scattering from first principles and that is fully integrated with the self-consistent plasma dynamics. The algorithm accounts for the stochastic nature of Compton scattering reproducing without approximations the exchange of energy between photons and unbound charged species. We present benchmarks of the code against the analytical results of Blumenthal et al. and the numerical solution of the linear Kompaneets equation and good agreement is found between the simulations and the theoretical models. This work is supported by the European Research Council Grant (ERC- 2015-AdG 695088) and the Fundao para a Céncia e Tecnologia (Bolsa de Investigao PD/BD/114323/2016).

QENS investigation of filled rubbers

NASA Astrophysics Data System (ADS)

Triolo, A.; Lo Celso, F.; Negroni, F.; Arrighi, V.; Qian, H.; Lechner, R. E.; Desmedt, A.; Pieper, J.; Frick, B.; Triolo, R.

The polymer segmental dynamics is investigated in a series of silica-filled rubbers. The presence of inert fillers in polymers greatly affects the mechanical and physical performance of the final materials. For example, silica has been proposed as a reinforcing agent of elastomers in tire production. Results from quasielastic neutron scattering and Dynamic Mechanical Thermal Analysis (DMTA) measurements are presented on styrene-ran-butadiene rubber filled with silica. A clear indication is obtained of the existence of a bimodal dynamics, which can be rationalized in terms of the relaxation of bulk rubber and the much slower relaxation of the rubber adsorbed on the filler surface.

Ejected particle size measurement using Mie scattering in high explosive driven shockwave experiments

DOE PAGES

Monfared, Shabnam Khalighi; Buttler, William Tillman; Frayer, Daniel K.; ...

2015-06-11

In this paper, we report on the development of a diagnostic to provide constraints on the size of particles ejected from shocked metallic surfaces. The diagnostic is based on measurements of the intensity of laser light transmitted through a cloud of ejected particles as well as the angular distribution of scattered light, and the analysis of the resulting data is done using the Mie solution. Finally, we describe static experiments to test our experimental apparatus and present initial results of dynamic experiments on Sn targets. Improvements for future experiments are briefly discussed.

Modeling Io's Sublimation-Driven Atmosphere: Gas Dynamics and Radiation Emission

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

Walker, Andrew C.; Goldstein, David B.; Varghese, Philip L.

2008-12-31

Io's sublimation-driven atmosphere is modeled using the direct simulation Monte Carlo method. These rarefied gas dynamics simulations improve upon earlier models by using a three-dimensional domain encompassing the entire planet computed in parallel. The effects of plasma impact heating, planetary rotation, and inhomogeneous surface frost are investigated. Circumplanetary flow is predicted to develop from the warm subsolar region toward the colder night-side. The non-equilibrium thermal structure of the atmosphere, including vibrational and rotational temperatures, is also presented. Io's rotation leads to an asymmetric surface temperature distribution which is found to strengthen circumplanetary flow near the dusk terminator. Plasma heating ismore » found to significantly inflate the atmosphere on both day- and night-sides. The plasma energy flux also causes high temperatures at high altitudes but permits relatively cooler temperatures at low altitudes near the dense subsolar point due to plasma energy depletion. To validate the atmospheric model, a radiative transfer model was developed utilizing the backward Monte Carlo method. The model allows the calculation of the atmospheric radiation from emitting/absorbing and scattering gas using an arbitrary scattering law and an arbitrary surface reflectivity. The model calculates the spectra in the {nu}{sub 2} vibrational band of SO{sub 2} which are then compared to the observational data.« less

Femtosecond movies of water near interfaces at sub-Angstrom resolution

NASA Astrophysics Data System (ADS)

Coridan, Robert; Hwee Lai, Ghee; Schmidt, Nathan; Abbamonte, Peter; Wong, Gerard C. L.

2010-03-01

The behavior of liquid water near interfaces with nanoscopic variations in chemistry influences a broad range of phenomena in biology. Using inelastic x-ray scattering (IXS) data from 3rd-generation synchrotron x-ray sources, we reconstruct the Greens function of liquid water, which describes the å-scale spatial and femtosecond-scale temporal evolution of density fluctuations. We extend this response function formalism to reconstruct the evolution of hydration structures near dynamic surfaces with different charge distributions, in order to define more precisely the molecular signature of hydrophilicity and hydrophobicity. Moreover, we investigate modifications to surface hydration structures and dynamics as the size of hydrophilic and hydrophobic patches are varied.

Controlling Heterogeneous Catalysis of Water Dissociation Using Cu-Ni Bimetallic Alloy Surfaces: A Quantum Dynamics Study.

PubMed

Ray, Dhiman; Ghosh, Smita; Tiwari, Ashwani Kumar

2018-06-07

Copper-Nickel bimetallic alloys are emerging heterogeneous catalysts for water dissociation which is the rate determining step of industrially important Water Gas Shift (WGS) reaction. Yet, the detailed quantum dynamics studies of water-surface scattering in literature are limited to pure metal surfaces. We present here, a three dimensional wave-packet dynamics study of water dissociation on Cu-Ni alloy surfaces, using a pseudo diatomic model of water on a London-Eyring-Polanyi-Sato (LEPS) potential energy surface in order to study the effect of initial vibration, rotation and orientation of water molecule on reactivity. For all the chosen surfaces reactivity increases significantly with vibrational excitation. In general, for lower vibrational states the reactivity increases with increasing rotational excitation but it decreases in higher vibrational states. Molecular orientation strongly affects reactivity by helping the molecule to align along the reaction path at higher vibrational states. For different alloys, the reaction probability follows the trend of barrier heights and the surfaces having all Ni atoms in the uppermost layer are much more reactive than the ones with Cu atoms. Hence the nature of the alloy surface and initial quantum state of the incoming molecule significantly influence the reactivity in surface catalyzed water dissociation.

Near grazing scattering from non-Gaussian ocean surfaces

NASA Technical Reports Server (NTRS)

Kim, Yunjin; Rodriguez, Ernesto

1993-01-01

We investigate the behavior of the scattered electromagnetic waves from non-Gaussian ocean surfaces at near grazing incidence. Even though the scattering mechanisms at moderate incidence angles are relatively well understood, the same is not true for near grazing rough surface scattering. However, from the experimental ocean scattering data, it has been observed that the backscattering cross section of a horizontally polarized wave can be as large as the vertical counterpart at near grazing incidence. In addition, these returns are highly intermittent in time. There have been some suggestions that these unexpected effects may come from shadowing or feature scattering. Using numerical scattering simulations, it can be shown that the horizontal backscattering cannot be larger than the vertical one for the Gaussian surfaces. Our main objective of this study is to gain a clear understanding of scattering mechanisms underlying the near grazing ocean scattering. In order to evaluate the backscattering cross section from ocean surfaces at near grazing incidence, both the hydrodynamic modeling of ocean surfaces and an accurate near grazing scattering theory are required. For the surface modeling, we generate Gaussian surfaces from the ocean surface power spectrum which is derived using several experimental data. Then, weakly nonlinear large scale ocean surfaces are generated following Longuet-Higgins. In addition, the modulation of small waves by large waves is included using the conservation of wave action. For surface scattering, we use MOM (Method of Moments) to calculate the backscattering from scattering patches with the two scale shadowing approximation. The differences between Gaussian and non-Gaussian surface scattering at near grazing incidence are presented.

Do protein crystals nucleate within dense liquid clusters?

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

Maes, Dominique, E-mail: dommaes@vub.ac.be; Vorontsova, Maria A.; Potenza, Marco A. C.

2015-06-27

The evolution of protein-rich clusters and nucleating crystals were characterized by dynamic light scattering (DLS), confocal depolarized dynamic light scattering (cDDLS) and depolarized oblique illumination dark-field microscopy. Newly nucleated crystals within protein-rich clusters were detected directly. These observations indicate that the protein-rich clusters are locations for crystal nucleation. Protein-dense liquid clusters are regions of high protein concentration that have been observed in solutions of several proteins. The typical cluster size varies from several tens to several hundreds of nanometres and their volume fraction remains below 10{sup −3} of the solution. According to the two-step mechanism of nucleation, the protein-rich clustersmore » serve as locations for and precursors to the nucleation of protein crystals. While the two-step mechanism explained several unusual features of protein crystal nucleation kinetics, a direct observation of its validity for protein crystals has been lacking. Here, two independent observations of crystal nucleation with the proteins lysozyme and glucose isomerase are discussed. Firstly, the evolutions of the protein-rich clusters and nucleating crystals were characterized simultaneously by dynamic light scattering (DLS) and confocal depolarized dynamic light scattering (cDDLS), respectively. It is demonstrated that protein crystals appear following a significant delay after cluster formation. The cDDLS correlation functions follow a Gaussian decay, indicative of nondiffusive motion. A possible explanation is that the crystals are contained inside large clusters and are driven by the elasticity of the cluster surface. Secondly, depolarized oblique illumination dark-field microscopy reveals the evolution from liquid clusters without crystals to newly nucleated crystals contained in the clusters to grown crystals freely diffusing in the solution. Collectively, the observations indicate that the protein-rich clusters in lysozyme and glucose isomerase solutions are locations for crystal nucleation.« less

Surface areas of fractally rough particles studied by scattering

NASA Astrophysics Data System (ADS)

Hurd, Alan J.; Schaefer, Dale W.; Smith, Douglas M.; Ross, Steven B.; Le Méhauté, Alain; Spooner, Steven

1989-05-01

The small-angle scattering from fractally rough surfaces has the potential to give information on the surface area at a given resolution. By use of quantitative neutron and x-ray scattering, a direct comparison of surface areas of fractally rough powders was made between scattering and adsorption techniques. This study supports a recently proposed correction to the theory for scattering from fractal surfaces. In addition, the scattering data provide an independent calibration of molecular adsorbate areas.

Rational design of Raman-labeled nanoparticles for a dual-modality, light scattering immunoassay on a polystyrene substrate.

PubMed

Israelsen, Nathan D; Wooley, Donald; Hanson, Cynthia; Vargis, Elizabeth

2016-01-01

Surface-enhanced Raman scattering (SERS) is a powerful light scattering technique that can be used for sensitive immunoassay development and cell labeling. A major obstacle to using SERS is the complexity of fabricating SERS probes since they require nanoscale characterization and optical uniformity. The light scattering response of SERS probes may also be modulated by the substrate used for SERS analysis. A typical SERS substrate such as quartz can be expensive. Polystyrene is a cheaper substrate option but can decrease the SERS response due to interfering Raman emission peaks and high background fluorescence. The goal of this research is to develop an optimized process for fabricating Raman-labeled nanoparticles for a SERS-based immunoassay on a polystyrene substrate. We have developed a method for fabricating SERS nanoparticle probes for use in a light scattering immunoassay on a polystyrene substrate. The light scattering profile of both spherical gold nanoparticle and gold nanorod SERS probes were characterized using Raman spectroscopy and optical absorbance spectroscopy. The effects of substrate interference and autofluorescence were reduced by selecting a Raman reporter with a strong light scattering response in a spectral region where interfering substrate emission peaks are minimized. Both spherical gold nanoparticles and gold nanorods SERS probes used in the immunoassay were detected at labeling concentrations in the low pM range. This analytical sensitivity falls within the typical dynamic range for direct labeling of cell-surface biomarkers using SERS probes. SERS nanoparticle probes were fabricated to produce a strong light scattering signal despite substrate interference. The optical extinction and inelastic light scattering of these probes was detected by optical absorbance spectroscopy and Raman spectroscopy, respectively. This immunoassay demonstrates the feasibility of analyzing strongly enhanced Raman signals on polystyrene, which is an inexpensive yet non-ideal Raman substrate. The assay sensitivity, which is in the low pM range, suggests that these SERS probe particles could be used for Raman labeling of cell or tissue samples in a polystyrene tissue culture plate. With continued development, this approach could be used for direct labeling of multiple cell surface biomarkers on strongly interfering substrate platforms.

Scatter Measurements Made With Ultraviolet Light

NASA Astrophysics Data System (ADS)

Anthon, Erik W.

1985-09-01

The quality of optical surfaces is generally evaluated by how much light (normally visible light) is scattered by the surface. Most optical glasses and many coating materials are completely opaque to ultraviolet light (253.7 nm). Ultraviolet light tends to scatter much more than visible light. Scatter measurements made with ultraviolet light are therefore very sensitive and the scatter from second surfaces and from the interior (bulk) of the optical material is eliminated by the opacity. A novel scattermeter that operates with ultraviolet light has been developed. The construction and operation of this scattermeter will be described. Cleaning soon becomes the limiting factor when measuring the surfaces with very low level of scatter. Sensitivity to repeated cleaning has been investigated. Different surfaces are compared and uniformity of surfaces is measured by mapping a surface area with an x-y stage. Polished glass surfaces generally have much higher scatter than natural glass surfaces (fire polished, drawn or floated surfaces). Very low scatter levels have been found on thin drawn glass.

Scattered surface wave energy in the seismic coda

USGS Publications Warehouse

Zeng, Y.

2006-01-01

One of the many important contributions that Aki has made to seismology pertains to the origin of coda waves (Aki, 1969; Aki and Chouet, 1975). In this paper, I revisit Aki's original idea of the role of scattered surface waves in the seismic coda. Based on the radiative transfer theory, I developed a new set of scattered wave energy equations by including scattered surface waves and body wave to surface wave scattering conversions. The work is an extended study of Zeng et al. (1991), Zeng (1993) and Sato (1994a) on multiple isotropic-scattering, and may shed new insight into the seismic coda wave interpretation. The scattering equations are solved numerically by first discretizing the model at regular grids and then solving the linear integral equations iteratively. The results show that scattered wave energy can be well approximated by body-wave to body wave scattering at earlier arrival times and short distances. At long distances from the source, scattered surface waves dominate scattered body waves at surface stations. Since surface waves are 2-D propagating waves, their scattered energies should in theory follow a common decay curve. The observed common decay trends on seismic coda of local earthquake recordings particular at long lapse times suggest that perhaps later seismic codas are dominated by scattered surface waves. When efficient body wave to surface wave conversion mechanisms are present in the shallow crustal layers, such as soft sediment layers, the scattered surface waves dominate the seismic coda at even early arrival times for shallow sources and at later arrival times for deeper events.

Spectroscopic studies of conformational changes of β-lactoglobulin adsorbed on gold nanoparticle surfaces.

PubMed

Winuprasith, Thunnalin; Suphantharika, Manop; McClements, David Julian; He, Lili

2014-02-15

In this work, we investigated the conformational changes of a globular protein (β-lactoglobulin, β-lg) coated on the surface of 200 nm gold nanoparticles (GNPs) using a number of analytical techniques: dynamic light scattering (DLS); particle electrophoresis (ζ-potential); localized surface plasmon resonance (LSPR) spectroscopy; transmission electron microscopy (TEM); and surface-enhanced Raman scattering (SERS). The β-lg (pH 3) concentration had a pronounced effect on the aggregation and surface charge of β-lg-coated GNPs. The surface charge of GNPs changed from negative to positive as increasing amounts of β-lg molecule were added, indicating that the globular protein molecules adsorbed to the surfaces of the particles. Extensive particle aggregation occurred when β-lg did not saturate the GNP surfaces, which was attributed to electrostatic bridging flocculation. Modifications in LSPR and SERS spectra after addition of β-lg to the GNP suspensions supported the adsorption of β-lg to the particle surfaces. Moreover, SERS highlighted the importance of a number of specific molecular groups in the binding interaction, and suggested conformational changes of the globular protein after adsorption. This research provides useful information for characterizing and understanding the interactions between globular proteins and colloidal particles. Copyright © 2013 Elsevier Inc. All rights reserved.

Ultrafast control and monitoring of material properties using terahertz pulses

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

Bowlan, Pamela Renee

These are a set of slides on ultrafast control and monitoring of material properties using terahertz pulses. A few of the topics covered in these slides are: How fast is a femtosecond (fs), Different frequencies probe different properties of molecules or solids, What can a THz pulse do to a material, Ultrafast spectroscopy, Generating and measuring ultrashort THz pulses, Tracking ultrafast spin dynamics in antiferromagnets through spin wave resonances, Coherent two-dimensional THz spectroscopy, and Probing vibrational dynamics at a surface. Conclusions are: Coherent two-dimensional THz spectroscopy: a powerful approach for studying coherence and dynamics of low energy resonances. Applying thismore » to graphene we investigated the very strong THz light mater interaction which dominates over scattering. Useful for studying coupled excitations in multiferroics and monitoring chemical reactions. Also, THz-pump, SHG-probe spectoscopy: an ultrafast, surface sensitive probe of atomic-scale symmetry changes and nonlinear phonon dymanics. We are using this in Bi 2Se 3 to investigate the nonlinear surface phonon dynamics. This is potentially very useful for studying catalysis.« less

A system design of data acquisition and processing for side-scatter lidar

NASA Astrophysics Data System (ADS)

Zhang, ZhanYe; Xie, ChenBo; Wang, ZhenZhu; Kuang, ZhiQiang; Deng, Qian; Tao, ZongMing; Liu, Dong; Wang, Yingjian

2018-03-01

A system for collecting data of Side-Scatter lidar based on Charge Coupled Device (CCD),is designed and implemented. The system of data acquisition is based on Microsoft. Net structure and the language of C# is used to call dynamic link library (DLL) of CCD for realization of the real-time data acquisition and processing. The software stores data as txt file for post data acquisition and analysis. The system has ability to operate CCD device in all-day, automatic, continuous and high frequency data acquisition and processing conditions, which will catch 24-hour information of the atmospheric scatter's light intensity and retrieve the spatial and temporal properties of aerosol particles. The experimental result shows that the system is convenient to observe the aerosol optical characteristics near surface.

Hot electron inelastic scattering and transmission across graphene surfaces

NASA Astrophysics Data System (ADS)

Kong, Byoung Don; Champlain, James G.; Boos, J. Brad

2017-06-01

Inelastic scattering and transmission of externally injected hot carriers across graphene layers are considered as a function of graphene carrier density, temperature, and surrounding dielectric media. A finite temperature dynamic dielectric function for graphene for an arbitrary momentum q and frequency ω is found under the random phase approximation and a generalized scattering lifetime formalism is used to calculate the scattering and transmission rates. Unusual trends in scattering are found, including declining rates as graphene carrier density increases and interband transition excitations, which highlights the difference with out-of-plane as compared to in-plane transport. The results also show strong temperature dependence with a drastic increase in scattering at room temperature. The calculated scattering rate at T = 300 K shows a wide variation from 0.2 to 10 fs-1 depending on graphene carrier density, incident carrier momentum, and surrounding dielectrics. The analysis suggests that a transmission rate greater than 0.9 for a carrier with kinetic energy over 1 eV is achievable by carefully controlling the graphene carrier density in conjunction with the use of high-κ dielectric materials. Potential applications to electronic and electro-optical devices are also discussed.

Rupture Dynamics and Ground Motion from Earthquakes in Heterogeneous Media

NASA Astrophysics Data System (ADS)

Bydlon, S.; Dunham, E. M.; Kozdon, J. E.

2012-12-01

Heterogeneities in the material properties of Earth's crust scatter propagating seismic waves. The effects of scattered waves are reflected in the seismic coda and depend on the relative strength of the heterogeneities, spatial arrangement, and distance from source to receiver. In the vicinity of the fault, scattered waves influence the rupture process by introducing fluctuations in the stresses driving propagating ruptures. Further variability in the rupture process is introduced by naturally occurring geometric complexity of fault surfaces, and the stress changes that accompany slip on rough surfaces. We have begun a modeling effort to better understand the origin of complexity in the earthquake source process, and to quantify the relative importance of source complexity and scattering along the propagation path in causing incoherence of high frequency ground motion. To do this we extended our two-dimensional high order finite difference rupture dynamics code to accommodate material heterogeneities. We generate synthetic heterogeneous media using Von Karman correlation functions and their associated power spectral density functions. We then nucleate ruptures on either flat or rough faults, which obey strongly rate-weakening friction laws. Preliminary results for flat faults with uniform frictional properties and initial stresses indicate that off-fault material heterogeneity alone can lead to a complex rupture process. Our simulations reveal the excitation of high frequency bursts of waves, which radiate energy away from the propagating rupture. The average rupture velocity is thus reduced relative to its value in simulations employing homogeneous material properties. In the coming months, we aim to more fully explore parameter space by varying the correlation length, Hurst exponent, and amplitude of medium heterogeneities, as well as the statistical properties characterizing fault roughness.

Backscattering from a randomly rough dielectric surface

NASA Technical Reports Server (NTRS)

Fung, Adrian K.; Li, Zongqian; Chen, K. S.

1992-01-01

A backscattering model for scattering from a randomly rough dielectric surface is developed based on an approximate solution of a pair of integral equations for the tangential surface fields. Both like and cross-polarized scattering coefficients are obtained. It is found that the like polarized scattering coefficients contain two types of terms: single scattering terms and multiple scattering terms. The single scattering terms in like polarized scattering are shown to reduce the first-order solutions derived from the small perturbation method when the roughness parameters satisfy the slightly rough conditions. When surface roughnesses are large but the surface slope is small, only a single scattering term corresponding to the standard Kirchhoff model is significant. If the surface slope is large, the multiple scattering term will also be significant. The cross-polarized backscattering coefficients satisfy reciprocity and contain only multiple scattering terms. The difference between vertical and horizontal scattering coefficients is found to increase with the dielectric constant and is generally smaller than that predicted by the first-order small perturbation model. Good agreements are obtained between this model and measurements from statistically known surfaces.

A novel carbohydrate-binding surface layer protein from the hyperthermophilic archaeon Pyrococcus horikoshii.

PubMed

Goda, Shuichiro; Koga, Tomoyuki; Yamashita, Kenichiro; Kuriura, Ryo; Ueda, Toshifumi

2018-04-08

In Archaea and Bacteria, surface layer (S-layer) proteins form the cell envelope and are involved in cell protection. In the present study, a putative S-layer protein was purified from the crude extract of Pyrococcus horikoshii using affinity chromatography. The S-layer gene was cloned and expressed in Escherichia coli. Isothermal titration calorimetry analyses showed that the S-layer protein bound N-acetylglucosamine and induced agglutination of the gram-positive bacterium Micrococcus lysodeikticus. The protein comprised a 21-mer structure, with a molecular mass of 1,340 kDa, as determined using small-angle X-ray scattering. This protein showed high thermal stability, with a midpoint of thermal denaturation of 79 °C in dynamic light scattering experiments. This is the first description of the carbohydrate-binding archaeal S-layer protein and its characteristics.

Hydration level dependence of the microscopic dynamics of water adsorbed in ultramicroporous carbon

DOE PAGES

Mamontov, Eugene; Yue, Yanfeng; Bahadur, Jitendra; ...

2016-10-20

Even when not functionalized intentionally, most carbon materials are not hydrophobic and readily adsorb water molecules from atmospheric water vapor. We have equilibrated an ultramicroporous carbon at several levels of relative humidity, thereby attaining various hydration levels. The water molecules were adsorbed on the pore walls (but did not fill completely the pore volume) and thus could be better described as hydration, or surface, rather than confined, water. We used quasielastic neutron scattering to perform a detailed investigation of the dependence of microscopic dynamics of these adsorbed water species on the hydration level and temperature. The behavior of hydration watermore » in ultramicroporous carbon clearly demonstrates the same universal traits that characterize surface (hydration) water in other materials that are surface-hydrated. In addition, unless special treatment is intentionally applied to ultramicroporous carbon, the species filling its pores in various applications, ranging from hydrogen molecules to electrolytes, likely find themselves in contact with non-freezing water molecules characterized by rich microscopic dynamics.« less

Effect of Molecular Architecture on Polymer Melt Surface Dynamics

NASA Astrophysics Data System (ADS)

Foster, Mark

The dynamics of the thermally stimulated surface height fluctuations in a polymer melt dictate wetting, adhesion, and tribology at that surface. These surface fluctuations can be profoundly altered by tethering of the chains. One type of tethering is the tethering of one part of a molecule to another part of the same molecule. This tethering is found in both long chain branched polymers and in macrocycles. We have studied the surface fluctuations with X-ray Photon Correlation Spectroscopy for melts of well-defined, anionically polymerized polystyrenes of various architectures, including linear, 6 arm star, pom-pom, comb and cyclic architectures. For linear chains, the variation of surface relaxation time with in-plane scattering vector can be fit using a hydrodynamic continuum theory (HCT) of thermally stimulated capillary waves that knows nothing of the chain architecture. Assuming the theory is applicable, apparent viscosities of the films may then be inferred from the XPCS data. For unentangled linear chains, the viscosity inferred from XPCS data in this manner is the same as that measured by conventional bulk rheometry. The HCT does a reasonable job of describing the variation of relaxation time with scattering vector for long branched chains also, but only if a viscosity much larger than that of the bulk is assumed. The discrepancy between the viscosity inferred from surface relaxation times using the HCT and that derived from conventional rheometry grows larger as the bulk Tg is approached and is different for each long chain branched architecture. However, for densely branched combs and cyclic chains different behaviors are found. Acknowledgement: Thanks to NSF (CBET 0730692) and the Advanced Photon Source, supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Science, under Contract No. W-31-109-ENG-38.

Solution Properties of Dissymmetric Sulfonate-type Anionic Gemini Surfactants.

PubMed

Yoshimura, Tomokazu; Akiba, Kazuki

2016-01-01

Dissymmetric and symmetric anionic gemini surfactants, N-alkyl-N'-alkyl-N,N'dipropanesulfonylethylenediamine (CmCnSul, where m and n represent alkyl chain lengths of m-n = 4-16, 6-14, 8-12, 10-10, and 12-12), were synthesized by two- or three-step reactions. Their physicochemical properties were characterized by equilibrium surface tension measurements, steady-state fluorescence spectroscopy of pyrene, and dynamic light scattering. The critical micelle concentration (CMC) of the dissymmetric surfactants C4C16Sul, C6C14Sul, and C8C12Sul was slightly lower than that of the symmetric surfactant C10C10Sul. The occupied area per molecule (A) of C8C12Sul was smaller than that of C10C10Sul, indicating that C8C12Sul has a high surface activity. However, the increase in the degree of dissymmetry from C8C12Sul to C6C14Sul and then to C4C16Sul resulted in high surface tension and large A. Based on the surface tension, the standard free energies of micellization (∆G°mic) and adsorption (∆G°ads), the efficiency of surface adsorption (pC20), and the effectiveness of surface adsorption (CMC/C20) were obtained. These parameters suggested that C8C12Sul formed micelles more readily than the other surfactants. The properties determined from the surface tension indicated that C8C12Sul's ability is intermediate between those of C10C10Sul and C12C12Sul. The pyrene fluorescence and dynamic light scattering results revealed that the micelle size depends on the longer of the two alkyl chains in dissymmetric surfactants.

Light Scattering Studies of Defects in Nematic/Twist-Bend Liquid Crystals and Layer Fluctuations in Free-Standing Smectic Membranes

NASA Astrophysics Data System (ADS)

Pardaev, Shokir A.

This research described in this dissertation comprises three experimental topics and includes the development of an appropriate theoretical framework to understand the various observations in each. In the first part, we present results from angle-resolved second-harmonic light scattering measurements on three different classes of thermotropic nematic liquid crystals: polar and non-polar rodlike compounds, and a bent-core compound. We analyze the data in terms of the "flexoelectric" polarization induced by distortions of the nematic director field around topological defects known as inversion walls, which are analogous to Neel walls in magnetic spin systems and which often exhibit a closed loop morphology in nematic systems. The second part of this dissertation explores the possible existence of a helical polarization field in the nematic twist-bend (NTB) phase of dimeric liquid crystals, utilizing a similar nonlinear light scattering approach. The NTB phase is characterized by a heliconical winding of the local molecular long axis (director) with a remarkably short, nanoscale pitch. According to theoretical conjecture, a helical electric polarization field accompanies this director modulation, but, due to the short pitch, presents a significant challenge for experimental detection. Our study focuses on topological defects, classified as parabolic focal conics, in two achiral, NTB-forming liquid crystals. These defects generate distortions of the polarization field on sufficiently long (micron) lengths to enable a confirmation of the existence of polar structure. We analyze our results with a coarse-grained free energy density that combines a Landau-deGennes expansion of the polarization field, the elastic energy of a nematic, and a bilinear coupling between the two. The last part of the dissertation focuses on the layer dynamics of thin, free-standing membranes of a smectic-A liquid crystal, with a particular consideration of the surface (interfacial) parameters that control these dynamics. We utilize photon correlation spectroscopy to probe the contributions of distinct under- and overdamped processes to the membrane motion. According to hydrodynamic theory, the frequency and damping rate of underdamped layer motion should scale with scattering vector in a manner controlled by the relative magnitude of a surface elastic constant, which is associated with gradients in surface tension, as well as by the average surface tension. In addition, the damping in very thin films is predicted to be quite sensitive to the presence of an atmosphere surrounding the film. A distinct, overdamped mode, observable in sufficiently thick films, is also predicted to couple to the layer motion. We present results on these dynamical modes and their dispersion and demonstrate their consistency with the hydrodynamic theory subject to appropriate surface boundary conditions.

Ca + HF - The anatomy of a chemical insertion reaction

NASA Technical Reports Server (NTRS)

Jaffe, R. L.; Pattengill, M. D.; Mascarello, F. G.; Zare, R. N.

1987-01-01

A comprehensive first-principles theoretical investigation of the gas phase reaction Ca + HF - CaF + H is reported. Ab initio potential energy calculations are first discussed, along with characteristics of the computed potential energy surface. Next, the fitting of the computed potential energy points to a suitable analytical functional form is described, and maps of the fitted potential surface are displayed. The methodology and results of a classical trajectory calculation utilizing the fitted potential surface are presented. Finally, the significance of the trajectory study results is discussed, and generalizations concerning dynamical aspects of Ca + HF scattering are drawn.

Island dynamics and anisotropy during vapor phase epitaxy of m-plane GaN

DOE PAGES

Perret, Edith; Xu, Dongwei; Highland, M. J.; ...

2017-12-04

Using in situ grazing-incidence x-ray scattering, we have measured the diffuse scattering from islands that form during layer-by-layer growth of GaN by metal-organic vapor phase epitaxy on the (10more » $$\\bar{1}$$0) m-plane surface. The diffuse scattering is extended in the (0001) in-plane direction in reciprocal space, indicating a strong anisotropy with islands elongated along [1$$\\bar{2}$$10] and closely spaced along [0001]. This is confirmed by atomic force microscopy of a quenched sample. Islands were characterized as a function of growth rate F and temperature. Furthermore, the island spacing along [0001] observed during the growth of the first monolayer obeys a power-law dependence on growth rate F -n, with an exponent n=0.25±0.02. Our results are in agreement with recent kinetic Monte Carlo simulations, indicating that elongated islands result from the dominant anisotropy in step edge energy and not from surface diffusion anisotropy. The observed power-law exponent can be explained using a simple steady-state model, which gives n = 1/4.« less

Island dynamics and anisotropy during vapor phase epitaxy of m-plane GaN

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

Perret, Edith; Xu, Dongwei; Highland, M. J.

Using in situ grazing-incidence x-ray scattering, we have measured the diffuse scattering from islands that form during layer-by-layer growth of GaN by metal-organic vapor phase epitaxy on the (1010) m-plane surface. The diffuse scattering is extended in the (0001) in-plane direction in reciprocal space, indicating a strong anisotropy with islands elongated along [1210] and closely spaced along [0001]. This is confirmed by atomic force microscopy of a quenched sample. Islands were characterized as a function of growth rate F and temperature. The island spacing along [0001] observed during the growth of the first monolayer obeys a power-law dependence on growthmore » rate F-n, with an exponent n = 0:25 + 0.02. The results are in agreement with recent kinetic Monte Carlo simulations, indicating that elongated islands result from the dominant anisotropy in step edge energy and not from surface diffusion anisotropy. The observed power-law exponent can be explained using a simple steady-state model, which gives n = 1/4.« less

Island dynamics and anisotropy during vapor phase epitaxy of m-plane GaN

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

Perret, Edith; Xu, Dongwei; Highland, M. J.

Using in situ grazing-incidence x-ray scattering, we have measured the diffuse scattering from islands that form during layer-by-layer growth of GaN by metal-organic vapor phase epitaxy on the (10more » $$\\bar{1}$$0) m-plane surface. The diffuse scattering is extended in the (0001) in-plane direction in reciprocal space, indicating a strong anisotropy with islands elongated along [1$$\\bar{2}$$10] and closely spaced along [0001]. This is confirmed by atomic force microscopy of a quenched sample. Islands were characterized as a function of growth rate F and temperature. Furthermore, the island spacing along [0001] observed during the growth of the first monolayer obeys a power-law dependence on growth rate F -n, with an exponent n=0.25±0.02. Our results are in agreement with recent kinetic Monte Carlo simulations, indicating that elongated islands result from the dominant anisotropy in step edge energy and not from surface diffusion anisotropy. The observed power-law exponent can be explained using a simple steady-state model, which gives n = 1/4.« less

Analysis of temporal evolution of quantum dot surface chemistry by surface-enhanced Raman scattering.

PubMed

Doğan, İlker; Gresback, Ryan; Nozaki, Tomohiro; van de Sanden, Mauritius C M

2016-07-08

Temporal evolution of surface chemistry during oxidation of silicon quantum dot (Si-QD) surfaces were probed using surface-enhanced Raman scattering (SERS). A monolayer of hydrogen and chlorine terminated plasma-synthesized Si-QDs were spin-coated on silver oxide thin films. A clearly enhanced signal of surface modes, including Si-Clx and Si-Hx modes were observed from as-synthesized Si-QDs as a result of the plasmonic enhancement of the Raman signal at Si-QD/silver oxide interface. Upon oxidation, a gradual decrease of Si-Clx and Si-Hx modes, and an emergence of Si-Ox and Si-O-Hx modes have been observed. In addition, first, second and third transverse optical modes of Si-QDs were also observed in the SERS spectra, revealing information on the crystalline morphology of Si-QDs. An absence of any of the abovementioned spectral features, but only the first transverse optical mode of Si-QDs from thick Si-QD films validated that the spectral features observed from Si-QDs on silver oxide thin films are originated from the SERS effect. These results indicate that real-time SERS is a powerful diagnostic tool and a novel approach to probe the dynamic surface/interface chemistry of quantum dots, especially when they involve in oxidative, catalytic, and electrochemical surface/interface reactions.

Dynamics of confined water reconstructed from inelastic x-ray scattering measurements of bulk response functions

NASA Astrophysics Data System (ADS)

Coridan, Robert H.; Schmidt, Nathan W.; Lai, Ghee Hwee; Abbamonte, Peter; Wong, Gerard C. L.

2012-03-01

Nanoconfined water and surface-structured water impacts a broad range of fields. For water confined between hydrophilic surfaces, measurements and simulations have shown conflicting results ranging from “liquidlike” to “solidlike” behavior, from bulklike water viscosity to viscosity orders of magnitude higher. Here, we investigate how a homogeneous fluid behaves under nanoconfinement using its bulk response function: The Green's function of water extracted from a library of S(q,ω) inelastic x-ray scattering data is used to make femtosecond movies of nanoconfined water. Between two confining surfaces, the structure undergoes drastic changes as a function of surface separation. For surface separations of ≈9 Å, although the surface-associated hydration layers are highly deformed, they are separated by a layer of bulklike water. For separations of ≈6 Å, the two surface-associated hydration layers are forced to reconstruct into a single layer that modulates between localized “frozen’ and delocalized “melted” structures due to interference of density fields. These results potentially reconcile recent conflicting experiments. Importantly, we find a different delocalized wetting regime for nanoconfined water between surfaces with high spatial frequency charge densities, where water is organized into delocalized hydration layers instead of localized hydration shells, and are strongly resistant to `freezing' down to molecular distances (<6 Å).

Ciliary contact interactions dominate surface scattering of swimming eukaryotes

PubMed Central

Kantsler, Vasily; Dunkel, Jörn; Polin, Marco; Goldstein, Raymond E.

2013-01-01

Interactions between swimming cells and surfaces are essential to many microbiological processes, from bacterial biofilm formation to human fertilization. However, despite their fundamental importance, relatively little is known about the physical mechanisms that govern the scattering of flagellated or ciliated cells from solid surfaces. A more detailed understanding of these interactions promises not only new biological insights into structure and dynamics of flagella and cilia but may also lead to new microfluidic techniques for controlling cell motility and microbial locomotion, with potential applications ranging from diagnostic tools to therapeutic protein synthesis and photosynthetic biofuel production. Due to fundamental differences in physiology and swimming strategies, it is an open question of whether microfluidic transport and rectification schemes that have recently been demonstrated for pusher-type microswimmers such as bacteria and sperm cells, can be transferred to puller-type algae and other motile eukaryotes, because it is not known whether long-range hydrodynamic or short-range mechanical forces dominate the surface interactions of these microorganisms. Here, using high-speed microscopic imaging, we present direct experimental evidence that the surface scattering of both mammalian sperm cells and unicellular green algae is primarily governed by direct ciliary contact interactions. Building on this insight, we predict and experimentally verify the existence of optimal microfluidic ratchets that maximize rectification of initially uniform Chlamydomonas reinhardtii suspensions. Because mechano-elastic properties of cilia are conserved across eukaryotic species, we expect that our results apply to a wide range of swimming microorganisms. PMID:23297240

Broadband optical switch based on liquid crystal dynamic scattering.

PubMed

Geis, M W; Bos, P J; Liberman, V; Rothschild, M

2016-06-27

This work demonstrates a novel broadband optical switch, based on dynamic-scattering effect in liquid crystals (LCs). Dynamic-scattering-mode technology was developed for display applications over four decades ago, but was displaced in favor of the twisted-nematic LCs. However, with the recent development of more stable LCs, dynamic scattering provides advantages over other technologies for optical switching. We demonstrate broadband polarization-insensitive attenuation of light directly passing thought the cell by 4 to 5 orders of magnitude at 633 nm. The attenuation is accomplished by light scattering to higher angles. Switching times of 150 μs to 10% transmission have been demonstrated. No degradation of devices is found after hundreds of switching cycles. The light-rejection mechanism is due to scattering, induced by disruption of LC director orientation with dopant ion motion with an applied electric field. Angular dependence of scattering is characterized as a function of bias voltage.

Structural and Interfacial Properties of Hyperbranched-Linear Polymer Surfactant.

PubMed

Qiang, Taotao; Bu, Qiaoqiao; Huang, Zhaofeng; Wang, Xuechuan

2014-01-01

With oleic acid grafting modification, a series of hyperbranched-linear polymer surfactants (HLPS) were prepared by hydroxyl-terminated hyperbranched polymer (HBP), which was gained through a step synthesis method using trimethylolpropane and AB 2 monomer. The AB 2 monomers were obtained through the Michael addition reaction of methyl acrylate and diethanol amine. The structures of HLPS were characterised by Fourier transform infrared spectrophotometer and nuclear magnetic resonance (NMR), which indicated that HBP was successfully modified by oleic acid. Furthermore, the properties of surface tension and critical micelle concentration of HLPS solution showed that HLPS can significantly reduce the surface tension of water. The morphology of the HLPS solution was characterised by dynamic light scattering, which revealed that HLPS exhibited a nonmonotonic appearance in particle size at different scattering angles owing to the different replaced linear portions. The relationships of the surface pressure to monolayer area and time were measured using the Langmuir-Blodgett instrument, which showed that the surface tension of monolayer molecules increased with the increasing of hydrophobic groups. In addition, the interface conditions of different replaced HLPS solutions were simulated.

Surface functionalization of dopamine coated iron oxide nanoparticles for various surface functionalities

NASA Astrophysics Data System (ADS)

Sherwood, Jennifer; Xu, Yaolin; Lovas, Kira; Qin, Ying; Bao, Yuping

2017-04-01

We present effective conjugation of four small molecules (glutathione, cysteine, lysine, and Tris(hydroxymethyl)aminomethane) onto dopamine-coated iron oxide nanoparticles. Conjugation of these molecules could improve the surface functionality of nanoparticles for more neutral surface charge at physiological pH and potentially reduce non-specific adsorption of proteins to nanoparticles surfaces. The success of conjugation was evaluated with dynamic light scattering by measuring the surface charge changes and Fourier transform infrared spectroscopy for surface chemistry analysis. The stability of dopamine-coated nanoparticles and the ability of conjugated nanoparticles to reduce the formation of protein corona were evaluated by measuring the size and charge of the nanoparticles in biological medium. This facile conjugation method opens up possibilities for attaching various surface functionalities onto iron oxide nanoparticle surfaces for biomedical applications.

Molecular-dynamics study on characteristics of energy and tangential momentum accommodation coefficients

NASA Astrophysics Data System (ADS)

Yamaguchi, Hiroki; Matsuda, Yu; Niimi, Tomohide

2017-07-01

Gas-surface interaction is studied by the molecular dynamics method to investigate qualitatively characteristics of accommodation coefficients. A large number of trajectories of gas molecules colliding to and scattering from a surface are statistically analyzed to calculate the energy (thermal) accommodation coefficient (EAC) and the tangential momentum accommodation coefficient (TMAC). Considering experimental measurements of the accommodation coefficients, the incident velocities are stochastically sampled to represent a bulk condition. The accommodation coefficients for noble gases show qualitative coincidence with experimental values. To investigate characteristics of these accommodation coefficients in detail, the gas-surface interaction is parametrically studied by varying the molecular mass of gas, the gas-surface interaction strength, and the molecular size of gas, one by one. EAC increases with increasing every parameter, while TMAC increases with increasing the interaction strength, but decreases with increasing the molecular mass and the molecular size. Thus, contradictory results in experimentally measured TMAC for noble gases could result from the difference between the surface conditions employed in the measurements in the balance among the effective parameters of molecular mass, interaction strength, and molecular size, due to surface roughness and/or adsorbed molecules. The accommodation coefficients for a thermo-fluid dynamics field with a temperature difference between gas and surface and a bulk flow at the same time are also investigated.

DNA-magnetic Particle Binding Analysis by Dynamic and Electrophoretic Light Scattering.

PubMed

Haddad, Yazan; Dostalova, Simona; Kudr, Jiri; Zitka, Ondrej; Heger, Zbynek; Adam, Vojtech

2017-11-09

Isolation of DNA using magnetic particles is a field of high importance in biotechnology and molecular biology research. This protocol describes the evaluation of DNA-magnetic particles binding via dynamic light scattering (DLS) and electrophoretic light scattering (ELS). Analysis by DLS provides valuable information on the physicochemical properties of particles including particle size, polydispersity, and zeta potential. The latter describes the surface charge of the particle which plays major role in electrostatic binding of materials such as DNA. Here, a comparative analysis exploits three chemical modifications of nanoparticles and microparticles and their effects on DNA binding and elution. Chemical modifications by branched polyethylenimine, tetraethyl orthosilicate and (3-aminopropyl)triethoxysilane are investigated. Since DNA exhibits a negative charge, it is expected that zeta potential of particle surface will decrease upon binding of DNA. Forming of clusters should also affect particle size. In order to investigate the efficiency of these particles in isolation and elution of DNA, the particles are mixed with DNA in low pH (~6), high ionic strength and dehydration environment. Particles are washed on magnet and then DNA is eluted by Tris-HCl buffer (pH = 8). DNA copy number is estimated using quantitative polymerase chain reaction (PCR). Zeta potential, particle size, polydispersity and quantitative PCR data are evaluated and compared. DLS is an insightful and supporting method of analysis that adds a new perspective to the process of screening of particles for DNA isolation.

Analysis of electron beam induced deposition (EBID) of residual hydrocarbons in electron microscopy

NASA Astrophysics Data System (ADS)

Rykaczewski, Konrad; White, William B.; Fedorov, Andrei G.

2007-03-01

In this work we have developed a comprehensive dynamic model of electron beam induced deposition (EBID) of residual hydrocarbon coupling mass transport, electron transport and scattering, and species decomposition to predict the deposition of carbon nanopillars. The simulations predict the local species and electron density distributions, as well as the three-demensional morphology and the growth rate of the deposit. Since the process occurs in a high vacuum environment, surface diffusion is considered as the primary transport mode of surface-adsorbed hydrocarbon precursor. The governing surface transport equation (STE) of the adsorbed species is derived and solved numerically. The transport, scattering, and absorption of primary electron as well as secondary electron generation are treated using the Monte Carlo method. Low energy secondary electrons are the major contributors to hydrocarbon decomposition due to their energy range matching peak dissociation reaction cross section energies for precursor molecules. The deposit and substrate are treated as a continuous entity allowing the simulation of the growth of a realistically sized deposit rather than a large number of cells representing each individual atom as in previously published simulations [Mitsuishi et al., Ultramicroscopy 103, 17 (2005); Silvis-Cividjian, Ph.D. thesis, University of Delft, 2002]. Such formulation allows for simple coupling of the STE with the dynamic growth of the nanopillar. Three different growth regimes occurring in EBID are identified using scaling analysis, and simulations are used to describe the deposit morphology and precursor surface concentration specific for each growth regime.

Evaluation of paraxial forward scattering from intraocular lens with increased surface light scattering using goniophotometry and Hartmann-Shack wavefront aberrometry.

PubMed

Minami, Keiichiro; Maruyama, Yoko; Mihashi, Toshifumi; Miyata, Kazunori; Oshika, Tetsuro

2017-03-01

To evaluate the influence of increases in light scattering on intraocular lens (IOL) surfaces on paraxial forward scattering using goniophotometry and Hartmann-Shack wavefront aberrometry. Surface light scattering was reproduced experimentally by acceleratedly aging 4 intraocular lenses by 0, 3, 5, and 10 years each. Light scattering from both IOL surfaces was measured using Scheimpflug photography. The paraxial forward scattering from the aged IOLs was measured using a goniophotometer with a halogen light source (wavelength: 350-850 nm) and telecentric optics, and changes in the maximum intensity and full width at 10% of maximum intensity (FW10%) were evaluated. The influences on the retina image were examined using a Hartmann-Shack aberrometer (wavelength: 840 nm). The contrast and difference from the point spread function of the central centroids were evaluated. The mean surface light scattering from both IOL surfaces ranged from 30.0 to 118.3 computer compatible tape (CCT) and increased with each aging year. Evaluations using the goniophotometer and the Hartmann-Shack aberrometer showed no significant change in the paraxial forward scattering with the aging year (P > .45, Kruskal-Wallis test), and no association with the surface light scattering intensity was found (P > .75, Spearman rank correlation). This experimental study using aged IOLs demonstrated that surface light scattering does not influence paraxial forward scattering.

Influence of trehalose on the interaction of curcumin with surface active ionic liquid micelle and its vesicular aggregate composed of a non-ionic surfactant sorbitan stearate

NASA Astrophysics Data System (ADS)

Roy, Arpita; Dutta, Rupam; Sarkar, Nilmoni

2016-11-01

The present investigation unravels the effect of trehalose on 1-hexadecyl-3-methylimidazolium chloride ([C16mim]Cl), a cationic surface active ionic liquid (SAIL) micelle and SAIL ([C16mim]Cl)-nonionic surfactant (Sorbitan Stearate, Span 60) based vesicles. The influence of trehalose on size and morphology of the aggregates has been investigated using dynamic light scattering (DLS) and transmission electron microscopic (TEM) measurements. Besides, we have studied the dynamic properties of curcumin inside these aggregates using fluorescence spectroscopic based techniques. The results revealed that trehalose molecules play crucial role in modulation of the photophysical properties of curcumin in these organized assemblies.

Ion-momentum imaging of dissociative attachment of electrons to molecules

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

Slaughter, D. S.; Belkacem, A.; McCurdy, C. W.

Here, we present an overview of experiments and theory relevant to dissociative electron attachment studied by momentum imaging. We describe several key examples of characteristic transient anion dynamics in the form of small polyatomic electron-molecule systems. In each of these examples the so-called axial recoil approximation is found to break down due to correlation of the electronic and nuclear degrees of freedom of the transient anion. Guided by anion fragment momentum measurements and predictions of the electron scattering attachment probability in the molecular frame, we demonstrate that accurate predictions of the dissociation dynamics can be achieved without a detailed investigationmore » of the surface topology of the relevant electronic states or the fragment trajectories on those surfaces.« less

Ion-momentum imaging of dissociative attachment of electrons to molecules

DOE PAGES

Slaughter, D. S.; Belkacem, A.; McCurdy, C. W.; ...

2016-10-24

Here, we present an overview of experiments and theory relevant to dissociative electron attachment studied by momentum imaging. We describe several key examples of characteristic transient anion dynamics in the form of small polyatomic electron-molecule systems. In each of these examples the so-called axial recoil approximation is found to break down due to correlation of the electronic and nuclear degrees of freedom of the transient anion. Guided by anion fragment momentum measurements and predictions of the electron scattering attachment probability in the molecular frame, we demonstrate that accurate predictions of the dissociation dynamics can be achieved without a detailed investigationmore » of the surface topology of the relevant electronic states or the fragment trajectories on those surfaces.« less

Effect of metal ion intercalation on the structure of MXene and water dynamics on its internal surfaces

DOE PAGES

Osti, Naresh C.; Naguib, Michael; Ostadhossein, Alireza; ...

2016-03-24

MXenes are a recently discovered class of 2D materials with an excellent potential for energy storage applications. Because MXene surfaces are hydrophilic and attractive interaction forces between the layers are relatively weak, water molecules can spontaneously intercalate at ambient humidity and significantly influence the key properties of this 2D material. Using complementary X-ray and neutron scattering techniques, we demonstrate that intercalation with potassium cations significantly improves structural homogeneity and water stability in MXenes. Furthermore, in agreement with molecular dynamics simulations, intercalated potassium ions reduce the water self-diffusion coefficient by 2 orders of magnitude, suggesting greater stability of hydrated MXene againstmore » changing environmental conditions.« less

Light comfort zones of mesopelagic acoustic scattering layers in two contrasting optical environments

NASA Astrophysics Data System (ADS)

Røstad, Anders; Kaartvedt, Stein; Aksnes, Dag L.

2016-07-01

We make a comparison of the mesopelagic sound scattering layers (SLs) in two contrasting optical environments; the clear Red Sea and in murkier coastal waters of Norway (Masfjorden). The depth distributions of the SL in Masfjorden are shallower and narrower than those of the Red Sea. This difference in depth distribution is consistent with the hypothesis that the organisms of the SL distribute according to similar light comfort zones (LCZ) in the two environments. Our study suggest that surface and underwater light measurements ranging more than 10 orders of magnitude is required to assess the controlling effects of light on SL structure and dynamics.

Using resistive readout to probe ultrafast dynamics of a plasmonic sensor

NASA Astrophysics Data System (ADS)

Cheney, Alec; Chen, Borui; Cartwright, Alexander; Thomay, Tim

2018-02-01

Surface plasmons in a DC current lead to an increase in scattering processes, resulting in a measurable increase in electrical resistance of a plasmonic nano-grating. This enables a purely electronic readout of plasmonically mediated optical absorption. We show that there is a time-dependence in these resistance changes on the order of 100ps that we attribute to electron-phonon and phonon-phonon scattering processes in the metal of the nano-gratings. Since plasmonic responses are strongly structurally dependent, an appropriately designed plasmoelectronic detector could potentially offer an extremely fast response at communication wavelengths in a fully CMOS compatible system.

Surface Wave Dynamics in the Coastal Zone

DTIC Science & Technology

2013-09-30

summarized in Figure 1. Scatter index # DDD 󈨙 0.73 Mad󈨐 Ting󈧅+ T&M󈧆 S&Hol󈨙 S&How󈨝 Lipp󈨤+ vdW󈧍 FA󈧐 R&S󈧇/07 Slopes J&B󈧋...Battjes & Janssen [1978] TG󈨗 = Thornton & Guza [1983] Bald󈨦 = Baldock et al. [1998] DDD 󈨙 = Dally et al. [1985] J&B󈧋 = Janssen & Battjes

Enhancement of Raman scattering signal of a few molecules using photonic nanojet mediated SERS technique

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

Das, G. M.; Parit, M. K.; Laha, R.

2016-05-06

Now a days, single molecule surface enhanced Raman spectroscopy (SMSERS) has become a fascinating tool for studying the structural properties, static and dynamic events of single molecules (instead of ensemble average), with the help of efficient plasmonic nanostructures. This is extremely useful in the field of proteomics because the structural properties of protein molecules are heterogeneous. Even though, SMSERS provides wealthy information about single molecules, it demands high quality surface enhanced Raman scattering (SERS) substrates. So far, a very few researchers succeeded in demonstrating the single molecule Raman scattering using conventional SERS technique. However, the experimental S/N of the Ramanmore » signal has been found to be very poor. Recently, with the help of photonic nanojet of an optical microsphere, we were able to enhance the SERS signal of a few molecules adsorbed on the SERS substrates (gold symmetric and asymmetric nanodimers and trimers dispersed on a glass slide). Herein, we report a few details about photonic nanojet mediated SERS technique, a few experimental results and a detailed theoretical study on symmetric and asymmetric nanosphere dimers to understand the dependence of localised surface plasmon resonance (LSPR) wavelength of a nanodimer on the nanogap size and polarization of the excitation light.« less

Diagnostics of the dynamics of material damage by thermal shocks with the intensity possible in the ITER divertor

NASA Astrophysics Data System (ADS)

Vyacheslavov, L. N.; Arakcheev, A. S.; Bataev, I. A.; Burdakov, A. V.; Kandaurov, I. V.; Kasatov, A. A.; Kurkuchekov, V. V.; Popov, V. A.; Shoshin, A. A.; Skovorodin, D. I.; Trunev, Yu A.; Vasilyev, A. A.

2018-03-01

A novel BETA test facility (Beam of Electrons for materials Test Applications) was developed at the Budker Institute to study the erosion of materials directly during the impact of intense thermal shocks. A powerful (up to 7 MW) long pulse (100-300 μs) electron beam is applied for experimental simulation of fast transient heat loads with the intensity probable in the ITER divertor. The heat flux parameter on a target can be widely varied (FHF = 10-300 MW m-2 s0.5) from a value significantly below the melting threshold to a value much higher, within the area of about 1 cm2. The use of an electron beam to simulate the thermal impact on the material surface makes it possible to employ a variety of optical diagnostics for in situ observations of the dynamics of surface erosion processes during intense thermal shocks. These distinctive features make BETA a promising tool in the research of material surface erosion mechanisms and for experimental verification of various analytical and numerical models associated with these mechanisms. The first results obtained with this facility include fast (10 μs exposure) imaging of the heated target in the near-infrared range and in the reflected light of 532 nm continuous wave (CW) laser, visualization of ejected tungsten particles using fast ICCD and CCD cameras with the minimal exposure of 2 μs and 7 μs respectively. The dynamics of dust particles ejected from the heated surface is investigated using a multichannel recording of the light of 532 nm CW-laser scattered on the dust particles. The present paper describes the first results of use of two new in situ methods: continuous recording of light scattered from the tungsten surface and three-dimensional tracking of tungsten particles using three viewing angles. The first method makes it possible to observe the dynamics of development of roughness and cracking of the polished tungsten surface, which manifest themselves as two successive processes separated by a large time delay. The second method allows us to track dust particles ejected from the melt layer, and thus determine the time and place of particle ejection from the surface.

Asymmetric Flow-Field Flow Fractionation (AF4) of Aqueous C60 Aggregates with Dynamic Light Scattering Size and LC-MS

EPA Science Inventory

Current methods for the size determination of nanomaterials in aqueous suspension include dynamic or static light scattering and electron or atomic force microscopy techniques. Light scattering techniques are limited by poor resolution and the scattering intensity dependence on p...

Application of low energy ion blocking for adsorption site determination of Na Atoms on a Cu(111) surface

NASA Astrophysics Data System (ADS)

Zhang, R.; Makarenko, B.; Bahrim, B.; Rabalais, J. W.

2010-07-01

Ion blocking in the low keV energy range is demonstrated to be a sensitive method for probing surface adsorption sites by means of the technique of time-of-flight scattering and recoiling spectroscopy (TOF-SARS). Adsorbed atoms can block the nearly isotropic backscattering of primary ions from surface atoms in the outmost layers of a crystal. The relative adsorption site position can be derived unambiguously by simple geometrical constructs between the adsorbed atom site and the surface atom sites. Classical ion trajectory simulations using the scattering and recoiling imaging code (SARIC) and molecular dynamics (MD) simulations provide the detailed ion trajectories. Herein we present a quantitative analysis of the blocking effects produced by sub-monolayer Na adsorbed on a Cu(111) surface at room temperature. The results show that the Na adsorption site preferences are different at different Na coverages. At a coverage θ = 0.25 monolayer, Na atoms preferentially populate the fcc threefold surface sites with a height of 2.7 ± 0.1 Å above the 1st layer Cu atoms. At a lower coverage of θ = 0.10 monolayer, there is no adsorption site preference for the Na atoms on the Cu(111) surface.

The quantum dynamics of electronically nonadiabatic chemical reactions

NASA Technical Reports Server (NTRS)

Truhlar, Donald G.

1993-01-01

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Dynamical links between small- and large-scale mantle heterogeneity: Seismological evidence

NASA Astrophysics Data System (ADS)

Frost, Daniel A.; Garnero, Edward J.; Rost, Sebastian

2018-01-01

We identify PKP • PKP scattered waves (also known as P‧ •P‧) from earthquakes recorded at small-aperture seismic arrays at distances less than 65°. P‧ •P‧ energy travels as a PKP wave through the core, up into the mantle, then scatters back down through the core to the receiver as a second PKP. P‧ •P‧ waves are unique in that they allow scattering heterogeneities throughout the mantle to be imaged. We use array-processing methods to amplify low amplitude, coherent scattered energy signals and resolve their incoming direction. We deterministically map scattering heterogeneity locations from the core-mantle boundary to the surface. We use an extensive dataset with sensitivity to a large volume of the mantle and a location method allowing us to resolve and map more heterogeneities than have previously been possible, representing a significant increase in our understanding of small-scale structure within the mantle. Our results demonstrate that the distribution of scattering heterogeneities varies both radially and laterally. Scattering is most abundant in the uppermost and lowermost mantle, and a minimum in the mid-mantle, resembling the radial distribution of tomographically derived whole-mantle velocity heterogeneity. We investigate the spatial correlation of scattering heterogeneities with large-scale tomographic velocities, lateral velocity gradients, the locations of deep-seated hotspots and subducted slabs. In the lowermost 1500 km of the mantle, small-scale heterogeneities correlate with regions of low seismic velocity, high lateral seismic gradient, and proximity to hotspots. In the upper 1000 km of the mantle there is no significant correlation between scattering heterogeneity location and subducted slabs. Between 600 and 900 km depth, scattering heterogeneities are more common in the regions most remote from slabs, and close to hotspots. Scattering heterogeneities show an affinity for regions close to slabs within the upper 200 km of the mantle. The similarity between the distribution of large-scale and small-scale mantle structures suggests a dynamic connection across scales, whereby mantle heterogeneities of all sizes may be directed in similar ways by large-scale convective currents.

Molecular structures and intramolecular dynamics of pentahalides

NASA Astrophysics Data System (ADS)

Ischenko, A. A.

2017-03-01

This paper reviews advances of modern gas electron diffraction (GED) method combined with high-resolution spectroscopy and quantum chemical calculations in studies of the impact of intramolecular dynamics in free molecules of pentahalides. Some recently developed approaches to the electron diffraction data interpretation, based on direct incorporation of the adiabatic potential energy surface parameters to the diffraction intensity are described. In this way, complementary data of different experimental and computational methods can be directly combined for solving problems of the molecular structure and its dynamics. The possibility to evaluate some important parameters of the adiabatic potential energy surface - barriers to pseudorotation and saddle point of intermediate configuration from diffraction intensities in solving the inverse GED problem is demonstrated on several examples. With increasing accuracy of the electron diffraction intensities and the development of the theoretical background of electron scattering and data interpretation, it has become possible to investigate complex nuclear dynamics in fluxional systems by the GED method. Results of other research groups are also included in the discussion.

A full-dimensional potential energy surface and quantum dynamics of inelastic collision process for H2-HF

NASA Astrophysics Data System (ADS)

Yang, Dongzheng; Huang, Jing; Zuo, Junxiang; Hu, Xixi; Xie, Daiqian

2018-05-01

A full-dimensional ab initio potential energy surface for the H2-HF van der Waals complex was constructed by employing the coupled-cluster singles and doubles with noniterative inclusion of connected triples with augmented correlation-consistent polarised valence quadruple-zeta basis set plus bond functions. Using the improved coupled-states approximation including the nearest neighbor Coriolis couplings, we calculated the state-to-state scattering dynamics for pure rotational and ro-vibrational energy transfer processes. For pure rotational energy transfer, our results showed a different dynamical behavior for para-H2 and ortho-H2 in collision with hydrogen fluoride (HF), which is consistent with the previous study. Interestingly, some strong resonant peaks were presented in the cross sections for ro-vibrational energy transfer. In addition, the calculated vibrational-resolved rate constant is in agreement with the experimental results reported by Bott et al. These dynamics data can be further applied to the numerical simulation of HF chemical lasers.

New techniques for diffusing-wave spectroscopy

NASA Technical Reports Server (NTRS)

Mason, T. G.; Gang, HU; Krall, A. H.; Weitz, David A.

1994-01-01

We present two new types of measurements that can be made with diffusing-wave spectroscopy (DWS), a form of dynamic light scattering that applies in limit of strong multiple scattering. The first application is to measure the frequency-dependent linear viscoelastic moduli of complex fluids using light scattering. This is accomplished by measuring the mean square displacement of probe particles using DWS. Their response to thermal fluctuations is determined by the fluctuation-dissipation relation, and is controlled by the response of the surrounding complex fluid. This response can be described in terms of a memory function, which is directly related to the complex elastic modulus of the system. Thus by measuring the mean square displacement, we are able to determine the frequency dependent modulus. The second application is the measurement of shape fluctuations of scattering particles. This is achieved by generalizing the theory for DWS to incorporate the effects if amplitude fluctuations in the scattering intensity of the particles. We apply this new method to study the thermally induced fluctuations in the shape of spherical emulsion droplets whose geometry is controlled by surface tension.

Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

NASA Astrophysics Data System (ADS)

Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin

2017-06-01

The temperature effects on near-surface cascades and surface damage in Cu(0 0 1) surface under 500 eV argon ion bombardment were studied using molecular dynamics (MD) method. In present MD model, substrate system was fully relaxed for 1 ns and a read-restart scheme was introduced to save total computation time. The temperature dependence of damage production was calculated. The evolution of near-surface cascades and spatial distribution of adatoms at varying temperature were analyzed and compared. It was found that near-surface vacancies increased with temperature, which was mainly due to the fact that more atoms initially located in top two layers became adatoms with the decrease of surface binding energy. Moreover, with the increase of temperature, displacement cascades altered from channeling-like structure to branching structure, and the length of collision sequence decreased gradually, because a larger portion of energy of primary knock-on atom (PKA) was scattered out of focused chain. Furthermore, increasing temperature reduced the anisotropy of distribution of adatoms, which can be ascribed to that regular registry of surface lattice atoms was changed with the increase of thermal vibration amplitude of surface atoms.

Investigation of the radiation background in the interaction region of the medium-energy electron relativisitic heavy ion collider (MeRHIC)

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

Beebe-Wang,J.

There are three main sources of the radiation background in MeRHIC: forward synchrotron radiation generated upstream of the detector, the direct backward radiation caused by the photons hitting beampipe downstream of the detector, and the indirect secondary radiation caused by hard photons hitting vacuum systems, masks, collimators, absorbers or any other elements in the interaction region. In this paper, we first calculate the primary radiation distribution by employing electromagnetic theory. Then we obtain the direct backward scattering rate by applying the kinematic Born approximation deduced from scattering dynamics. The diffuse scattering cross section is calculated as a function of themore » surface properties of the MeRHIC vacuum system. Finally, the dominating physical processes and minimization of indirect secondary radiation is presented and discussed.« less

Effects of Pressure on Stability of Biomolecules in Solutions Studied by Neutron Scattering

NASA Astrophysics Data System (ADS)

Bellissent-Funel, Marie-Claire-; Appavou, Marie-Sousai; Gibrat, Gabriel

Studies of the pressure dependence on protein structure and dynamics contribute not only to the basic knowledge of biological molecules but have also a considerable relevance in full technology, like in food sterilization and pharmacy. Conformational changes induced by pressure as well as the effects on the protein stability have been mostly studied by optical techniques (optical absorption, fluorescence, phosphorescence), and by NMR. Most optical techniques used so far give information related to the local nature of the used probe (fluorescent or phosphorescent tryptophan). Small angle neutron scattering and quasi-elastic neutron scattering provide essential complementary information to the optical data, giving quantitative data on change of conformation of soluble globular proteins such as bovine pancreatic trypsin inhibitor (BPTI) and on the mobility of protons belonging to the protein surface residues.

The effect of pathological processes on absorption and scattering spectra of samples of bile and pancreatic juice

NASA Astrophysics Data System (ADS)

Giraev, K. M.; Ashurbekov, N. A.; Magomedov, M. A.; Murtazaeva, A. A.; Medzhidov, R. T.

2015-07-01

Spectra of optical transmission coefficients and optical reflectance for bile and pancreatic juice samples were measured experimentally for different forms of pathologies of the pancreas within the range of 250-2500 nm. The absorption and scattering spectra, as well as the spectrum of the anisotropy factor of scattering, were determined based on the results obtained using the reverse Monte Carlo method. The surface morphology for the corresponding samples of the biological media was studied employing electron microscopy. The dynamics of the optical properties of the biological media was determined depending on the stage of the pathology. It has been demonstrated that the results of the study presented are in a good agreement with pathophysiological data and could supplement and broaden the results of conventional methods for diagnostics of the pancreas.

Multi-Frequency Investigation into Scattering from Vegetation over the Growth Cycle

NASA Technical Reports Server (NTRS)

Lang, R. H.; Kurum, M.; O'Neill, P. E.; Joseph, A. T.; Deshpande, M. D.; Cosh, M. H.

2016-01-01

In this investigation, we aim to collect and use time-series multi-frequency microwave data over winter wheat during entire growth cycle to characterize vegetation dynamics and to quantify its effects on soil moisture retrievals. We plan to incorporate C-band radar and VHF receiver within the existing L-band radarradiometer system called ComRAD (SMAPs ground based simulator). With C-bands ability to sense vegetation details and VHFs root-zone soil moisture within ComRADs footprint, we will be able to test our discrete scatterer vegetation models and parameters at various surface conditions. The purpose of this study is to determine optical depth and effective scattering albedo of vegetation of a given type (i.e. winter wheat) at various stages of growth that are need to refine soil moisture retrieval algorithms being developed for the SMAP mission.

Polarized Optical Scattering Measurements of Metallic Nanoparticles on a Thin Film Silicon Wafer

NASA Astrophysics Data System (ADS)

Liu, Cheng-Yang; Liu, Tze-An; Fu, Wei-En

2009-09-01

Light scattering has shown its powerful diagnostic capability to characterize optical quality surfaces. In this study, the theory of bidirectional reflectance distribution function (BRDF) was used to analyze the metallic nanoparticles' sizes on wafer surfaces. The BRDF of a surface is defined as the angular distribution of radiance scattered by the surface normalized by the irradiance incident on the surface. A goniometric optical scatter instrument has been developed to perform the BRDF measurements on polarized light scattering on wafer surfaces for the diameter and distribution measurements of metallic nanoparticles. The designed optical scatter instrument is capable of distinguishing various types of optical scattering characteristics, which are corresponding to the diameters of the metallic nanoparticles, near surfaces by using the Mueller matrix calculation. The metallic nanoparticle diameter of measurement is 60 nm on 2 inch thin film wafers. These measurement results demonstrate that the polarization of light scattered by metallic particles can be used to determine the size of metallic nanoparticles on silicon wafers.

Structure and dynamics of ionic micelles: MD simulation and neutron scattering study.

PubMed

Aoun, B; Sharma, V K; Pellegrini, E; Mitra, S; Johnson, M; Mukhopadhyay, R

2015-04-16

Fully atomistic molecular dynamics (MD) simulations have been carried out on sodium dodecyl sulfate (SDS), an anionic micelle, and three cationic (CnTAB; n = 12, 14, 16) micelles, investigating the effects of size, the form of the headgroup, and chain length. They have been used to analyze neutron scattering data. MD simulations confirm the dynamical model of global motion of the whole micelle, segmental motion (headgroup and alkyl chain), and fast torsional motion associated with the surfactants that is used to analyze the experimental data. It is found that the solvent surrounding the headgroups results in their significant mobility, which exceeds that of the tails on the nanosecond time scale. The middle of the chain is found to be least mobile, consolidating the micellar configuration. This dynamical feature is similar for all the ionic micelles investigated and therefore independent of headgroup form and charge and chain length. Diffusion constants for global and segmental motion of the different micelles are consistent with experimentally obtained values as well as known structural features. This work provides a more realistic model of micelle dynamics and offers new insight into the strongly fluctuating surface of micelles which is important in understanding micelle dispersion and related functionality, like drug delivery.

Particulate reduction in ternary-compound film growth via pulsed laser deposition from segmented binary-targets

NASA Astrophysics Data System (ADS)

Grant-Jacob, James A.; Prentice, Jake J.; Beecher, Stephen J.; Shepherd, David P.; Eason, Robert W.; Mackenzie, Jacob I.

2018-03-01

We present the hetero-epitaxial growth of high-quality crystalline Y3Ga5O12 onto a 〈100〉-oriented YAG substrate via pulsed laser deposition, using mixed ternary-compound and segmented binary-compound targets. We observe that a Y3Ga5O12 film fabricated using a segmented target (Y2O3/Ga2O3) contained ∼100 times fewer scattering points than a film grown using a mixed Y3Ga5O12 target. We show that following ablation, the surface of the mixed compound (ternary) target had laser-induced cone structures, whereas the surface of single compound (binary) targets did not. It is concluded that the different ablation dynamics of the oxide constituents in the respective targets plays a significant role in the origin of the scattering points in the resultant films.

Comparison of finite source and plane wave scattering from corrugated surfaces

NASA Technical Reports Server (NTRS)

Levine, D. M.

1977-01-01

The choice of a plane wave to represent incident radiation in the analysis of scatter from corrugated surfaces was examined. The physical optics solution obtained for the scattered fields due to an incident plane wave was compared with the solution obtained when the incident radiation is produced by a source of finite size and finite distance from the surface. The two solutions are equivalent if the observer is in the far field of the scatterer and the distance from observer to scatterer is large compared to the radius of curvature at the scatter points, condition not easily satisfied with extended scatterers such as rough surfaces. In general, the two solutions have essential differences such as in the location of the scatter points and the dependence of the scattered fields on the surface properties. The implication of these differences to the definition of a meaningful radar cross section was examined.

Dynamical scattering in coherent hard x-ray nanobeam Bragg diffraction

NASA Astrophysics Data System (ADS)

Pateras, A.; Park, J.; Ahn, Y.; Tilka, J. A.; Holt, M. V.; Kim, H.; Mawst, L. J.; Evans, P. G.

2018-06-01

Unique intensity features arising from dynamical diffraction arise in coherent x-ray nanobeam diffraction patterns of crystals having thicknesses larger than the x-ray extinction depth or exhibiting combinations of nanoscale and mesoscale features. We demonstrate that dynamical scattering effects can be accurately predicted using an optical model combined with the Darwin theory of dynamical x-ray diffraction. The model includes the highly divergent coherent x-ray nanobeams produced by Fresnel zone plate focusing optics and accounts for primary extinction, multiple scattering, and absorption. The simulation accurately reproduces the dynamical scattering features of experimental diffraction patterns acquired from a GaAs/AlGaAs epitaxial heterostructure on a GaAs (001) substrate.

Phonons on fcc (100), (110), and (111) surfaces using Lennard-Jones potentials. II. Temperature dependence of surface phonons studied with molecular dynamics

NASA Astrophysics Data System (ADS)

Koleske, D. D.; Sibener, S. J.

In this paper we present temperature dependent studies of the surface phonon dispersion relations for fcc (100), (110), and (111) faces using molecular dynamics (MD) simulations and Lennard-Jones potentials. This study was conducted in order to investigate how anharmonic potential terms influence the dynamical properties of the surface. This was accomplished by examining the temperature dependence of the Q-resolved phonon spectral density function. All phonon frequencies were found to decrease linearly in T as the temperature was increased, while at low temperatures the phonon linewidths increased linearly with T. At higher temperatures, some of the phonon linewidths changed from having a linear to a quadratic dependence on T. The temperature at which this T to T2 change occurs is surface dependent and occurs at the lowest temperature on the (110) surface. The T2 dependence arises from the increasing importance of higher-order phonon-phonon scattering terms. The phonons which exhibit T2 dependence tend to be modes which propagate perpendicularly or nearly perpendicularly to the direction of maximum root-mean-squared displacement (RMSD). This is especially true for the linewidth of the S 1 mode at overlineX on the (110) surface where, at T ≈ 15-23% of the melting temperature, the RMSD perpendicular to the atomic rows become larger than the RMSD normal to the surface. Our results indicate that the dynamics on the (110) surface may be significantly influenced by anharmonic potential terms at temperatures as low as 15% of the melting temperature.

Comprehensive Understanding for Vegetated Scene Radiance Relationships

NASA Technical Reports Server (NTRS)

Kimes, D. S.; Deering, D. W.

1984-01-01

The improvement of our fundamental understanding of the dynamics of directional scattering properties of vegetation canopies through analysis of field data and model simulation data is discussed. Directional reflectance distributions spanning the entire existance hemisphere were measured in two field studies; one using a Mark III 3-band radiometer and one using rapid scanning bidirectional field instrument called PARABOLA. Surfaces measured included corn, soybeans, bare soils, grass lawn, orchard grass, alfalfa, cotton row crops, plowed field, annual grassland, stipa grass, hard wheat, salt plain shrubland, and irrigated wheat. Some structural and optical measurements were taken. Field data show unique reflectance distributions ranging from bare soil to complete vegetation canopies. Physical mechanisms causing these trends are proposed based on scattering properties of soil and vegetation. Soil exhibited a strong backscattering peak toward the Sun. Complete vegetation exhibited a bowl distribution with the minimum reflectance near nadir. Incomplete vegetation canopies show shifting of the minimum reflectance off of nadir in the forward scattering direction because both the scattering properties or the vegetation and soil are observed.

Differential dynamic microscopy of bidisperse colloidal suspensions.

PubMed

Safari, Mohammad S; Poling-Skutvik, Ryan; Vekilov, Peter G; Conrad, Jacinta C

2017-01-01

Research tasks in microgravity include monitoring the dynamics of constituents of varying size and mobility in processes such as aggregation, phase separation, or self-assembly. We use differential dynamic microscopy, a method readily implemented with equipment available on the International Space Station, to simultaneously resolve the dynamics of particles of radius 50 nm and 1 μm in bidisperse aqueous suspensions. Whereas traditional dynamic light scattering fails to detect a signal from the larger particles at low concentrations, differential dynamic microscopy exhibits enhanced sensitivity in these conditions by accessing smaller wavevectors where scattering from the large particles is stronger. Interference patterns due to scattering from the large particles induce non-monotonic decay of the amplitude of the dynamic correlation function with the wavevector. We show that the position of the resulting minimum contains information on the vertical position of the particles. Together with the simple instrumental requirements, the enhanced sensitivity of differential dynamic microscopy makes it an appealing alternative to dynamic light scattering to characterize samples with complex dynamics.

The fate of scattered planets

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

Bromley, Benjamin C.; Kenyon, Scott J., E-mail: bromley@physics.utah.edu, E-mail: skenyon@cfa.harvard.edu

2014-12-01

As gas giant planets evolve, they may scatter other planets far from their original orbits to produce hot Jupiters or rogue planets that are not gravitationally bound to any star. Here, we consider planets cast out to large orbital distances on eccentric, bound orbits through a gaseous disk. With simple numerical models, we show that super-Earths can interact with the gas through dynamical friction to settle in the remote outer regions of a planetary system. Outcomes depend on planet mass, the initial scattered orbit, and the evolution of the time-dependent disk. Efficient orbital damping by dynamical friction requires planets atmore » least as massive as the Earth. More massive, longer-lived disks damp eccentricities more efficiently than less massive, short-lived ones. Transition disks with an expanding inner cavity can circularize orbits at larger distances than disks that experience a global (homologous) decay in surface density. Thus, orbits of remote planets may reveal the evolutionary history of their primordial gas disks. A remote planet with an orbital distance ∼100 AU from the Sun is plausible and might explain correlations in the orbital parameters of several distant trans-Neptunian objects.« less

The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations

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

Pan, Jianjun; Cheng, Xiaolin; Monticelli, Luca

2014-01-01

Phosphatidylserine (PS) lipids play essential roles in biological processes, including enzyme activation and apoptosis. We report on the molecular structure and atomic scale interactions of a fluid bilayer composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylserine (POPS). A scattering density profile model, aided by molecular dynamics (MD) simulations, was developed to jointly refine different contrast small-angle neutron and X-ray scattering data, which yielded a lipid area of 62.7 A2 at 25 C. MD simulations with POPS lipid area constrained at different values were also performed using all-atom and aliphatic united-atom models. The optimal simulated bilayer was obtained using a model-free comparison approach. Examination of themore » simulated bilayer, which agrees best with the experimental scattering data, reveals a preferential interaction between Na+ ions and the terminal serine and phosphate moieties. Long-range inter-lipid interactions were identified, primarily between the positively charged ammonium, and the negatively charged carboxylic and phosphate oxygens. The area compressibility modulus KA of the POPS bilayer was derived by quantifying lipid area as a function of surface tension from area-constrained MD simulations. It was found that POPS bilayers possess a much larger KA than that of neutral phosphatidylcholine lipid bilayers. We propose that the unique molecular features of POPS bilayers may play an important role in certain physiological functions.« less

Dynamics and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces.

PubMed

Szabó, István; Czakó, Gábor

2017-11-30

We describe a novel theoretical approach to the bimolecular nucleophilic substitution (S N 2) reactions that is based on analytical potential energy surfaces (PESs) obtained by fitting a few tens of thousands high-level ab initio energy points. These PESs allow computing millions of quasi-classical trajectories thereby providing unprecedented statistical accuracy for S N 2 reactions, as well as performing high-dimensional quantum dynamics computations. We developed full-dimensional ab initio PESs for the F - + CH 3 Y [Y = F, Cl, I] systems, which describe the direct and indirect, complex-forming Walden-inversion, the frontside attack, and the new double-inversion pathways as well as the proton-transfer channels. Reaction dynamics simulations on the new PESs revealed (a) a novel double-inversion S N 2 mechanism, (b) frontside complex formation, (c) the dynamics of proton transfer, (d) vibrational and rotational mode specificity, (e) mode-specific product vibrational distributions, (f) agreement between classical and quantum dynamics, (g) good agreement with measured scattering angle and product internal energy distributions, and (h) significant leaving group effect in accord with experiments.

Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes

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

Ouyang, Wenjun; Dou, Wenjie; Subotnik, Joseph E., E-mail: subotnik@sas.upenn.edu

2015-02-28

We investigate the incorporation of the surface-leaking (SL) algorithm into Tully’s fewest-switches surface hopping (FSSH) algorithm to simulate some electronic relaxation induced by an electronic bath in conjunction with some electronic transitions between discrete states. The resulting SL-FSSH algorithm is benchmarked against exact quantum scattering calculations for three one-dimensional model problems. The results show excellent agreement between SL-FSSH and exact quantum dynamics in the wide band limit, suggesting the potential for a SL-FSSH algorithm. Discrepancies and failures are investigated in detail to understand the factors that will limit the reliability of SL-FSSH, especially the wide band approximation. Considering the easinessmore » of implementation and the low computational cost, we expect this method to be useful in studying processes involving both a continuum of electronic states (where electronic dynamics are probabilistic) and processes involving only a few electronic states (where non-adiabatic processes cannot ignore short-time coherence)« less

Au nanoparticle-based sensor for apomorphine detection in plasma

PubMed Central

Lucotti, Andrea; Tommasini, Matteo; Trusso, Sebastiano; de Grazia, Ugo; Ciusani, Emilio; Ossi, Paolo M

2015-01-01

Summary Artificially roughened gold surfaces with controlled nanostructure produced by pulsed laser deposition have been investigated as sensors for apomorphine detection aiming at clinical application. The use of such gold surfaces has been optimized using aqueous solutions of apomorphine in the concentration range between 3.3 × 10−4 M and 3.3 × 10−7 M. The experimental parameters have been investigated and the dynamic concentration range of the sensor has been assessed by the selection of two apomorphine surface enhanced Raman scattering (SERS) peaks. The sensor behavior used to detect apomorphine in unfiltered human blood plasma is presented and discussed. PMID:26734514

Ultrafast chemical interface scattering as an additional decay channel for nascent nonthermal electrons in small metal nanoparticles.

PubMed

Bauer, Christophe; Abid, Jean-Pierre; Fermin, David; Girault, Hubert H

2004-05-15

The use of 4.2 nm gold nanoparticles wrapped in an adsorbates shell and embedded in a TiO2 metal oxide matrix gives the opportunity to investigate ultrafast electron-electron scattering dynamics in combination with electronic surface phenomena via the surface plasmon lifetimes. These gold nanoparticles (NPs) exhibit a large nonclassical broadening of the surface plasmon band, which is attributed to a chemical interface damping. The acceleration of the loss of surface plasmon phase coherence indicates that the energy and the momentum of the collective electrons can be dissipated into electronic affinity levels of adsorbates. As a result of the preparation process, gold NPs are wrapped in a shell of sulfate compounds that gives rise to a large density of interfacial molecules confined between Au and TiO2, as revealed by Fourier-transform-infrared spectroscopy. A detailed analysis of the transient absorption spectra obtained by broadband femtosecond transient absorption spectroscopy allows separating electron-electron and electron-phonon interaction. Internal thermalization times (electron-electron scattering) are determined by probing the decay of nascent nonthermal electrons (NNEs) and the build-up of the Fermi-Dirac electron distribution, giving time constants of 540 to 760 fs at 0.42 and 0.34 eV from the Fermi level, respectively. Comparison with literature data reveals that lifetimes of NNEs measured for these small gold NPs are more than four times longer than for silver NPs with similar sizes. The surprisingly long internal thermalization time is attributed to an additional decay mechanism (besides the classical e-e scattering) for the energy loss of NNEs, identified as the ultrafast chemical interface scattering process. NNEs experience an inelastic resonant scattering process into unoccupied electronic states of adsorbates, that directly act as an efficient heat bath, via the excitation of molecular vibrational modes. The two-temperature model is no longer valid for this system because of (i) the temporal overlap between the internal and external thermalization process is very important; (ii) a part of the photonic energy is directly transferred toward the adsorbates (not among "cold" conduction band electrons). These findings have important consequence for femtochemistry on metal surfaces since they show that reactions can be initiated by nascent nonthermal electrons (as photoexcited, out of a Fermi-Dirac distribution) besides of the hot electron gas.

X-ray solution scattering combined with computation characterizing protein folds and multiple conformational states : computation and application.

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

Yang, S.; Park, S.; Makowski, L.

Small angle X-ray scattering (SAXS) is an increasingly powerful technique to characterize the structure of biomolecules in solution. We present a computational method for accurately and efficiently computing the solution scattering curve from a protein with dynamical fluctuations. The method is built upon a coarse-grained (CG) representation of the protein. This CG approach takes advantage of the low-resolution character of solution scattering. It allows rapid determination of the scattering pattern from conformations extracted from CG simulations to obtain scattering characterization of the protein conformational landscapes. Important elements incorporated in the method include an effective residue-based structure factor for each aminomore » acid, an explicit treatment of the hydration layer at the surface of the protein, and an ensemble average of scattering from all accessible conformations to account for macromolecular flexibility. The CG model is calibrated and illustrated to accurately reproduce the experimental scattering curve of Hen egg white lysozyme. We then illustrate the computational method by calculating the solution scattering pattern of several representative protein folds and multiple conformational states. The results suggest that solution scattering data, when combined with a reliable computational method, have great potential for a better structural description of multi-domain complexes in different functional states, and for recognizing structural folds when sequence similarity to a protein of known structure is low. Possible applications of the method are discussed.« less

A Numerical Simulation of Scattering from One-Dimensional Inhomogeneous Dielectric Random Surfaces

NASA Technical Reports Server (NTRS)

Sarabandi, Kamal; Oh, Yisok; Ulaby, Fawwaz T.

1996-01-01

In this paper, an efficient numerical solution for the scattering problem of inhomogeneous dielectric rough surfaces is presented. The inhomogeneous dielectric random surface represents a bare soil surface and is considered to be comprised of a large number of randomly positioned dielectric humps of different sizes, shapes, and dielectric constants above an impedance surface. Clods with nonuniform moisture content and rocks are modeled by inhomogeneous dielectric humps and the underlying smooth wet soil surface is modeled by an impedance surface. In this technique, an efficient numerical solution for the constituent dielectric humps over an impedance surface is obtained using Green's function derived by the exact image theory in conjunction with the method of moments. The scattered field from a sample of the rough surface is obtained by summing the scattered fields from all the individual humps of the surface coherently ignoring the effect of multiple scattering between the humps. The statistical behavior of the scattering coefficient sigma(sup 0) is obtained from the calculation of scattered fields of many different realizations of the surface. Numerical results are presented for several different roughnesses and dielectric constants of the random surfaces. The numerical technique is verified by comparing the numerical solution with the solution based on the small perturbation method and the physical optics model for homogeneous rough surfaces. This technique can be used to study the behavior of scattering coefficient and phase difference statistics of rough soil surfaces for which no analytical solution exists.

Fluorine atom abstraction by Si(100). I. Experimental

NASA Astrophysics Data System (ADS)

Tate, M. R.; Gosalvez-Blanco, D.; Pullman, D. P.; Tsekouras, A. A.; Li, Y. L.; Yang, J. J.; Laughlin, K. B.; Eckman, S. C.; Bertino, M. F.; Ceyer, S. T.

1999-08-01

In the interaction of low energy F2 with Si(100) at 250 K, a dissociative chemisorption mechanism called atom abstraction is identified in which only one of the F atoms is adsorbed while the other F atom is scattered into the gas phase. The dynamics of atom abstraction are characterized via time-of-flight measurements of the scattered F atoms. The F atoms are translationally hyperthermal but only carry a small fraction (˜3%) of the tremendous exothermicity of the reaction. The angular distribution of F atoms is unusually broad for the product of an exothermic reaction. These results suggest an "attractive" interaction potential between F2 and the Si dangling bond with a transition state that is not constrained geometrically. These results are in disagreement with the results of theoretical investigations implying that the available potential energy surfaces are inadequate to describe the dynamics of this gas-surface interaction. In addition to single atom abstraction, two atom adsorption, a mechanism analogous to classic dissociative chemisorption in which both F atoms are adsorbed onto the surface, is also observed. The absolute probability of the three scattering channels (single atom abstraction, two atom adsorption, and unreactive scattering) for an incident F2 are determined as a function of F2 exposure. The fluorine coverage is determined by integrating the reaction probabilities over F2 exposure, and the reaction probabilities are recast as a function of fluorine coverage. Two atom adsorption is the dominant channel [P2=0.83±0.03(95%, N=9)] in the limit of zero coverage and decays monotonically to zero. Single atom abstraction is the minor channel (P1=0.13±0.03) at low coverage but increases to a maximum (P1=0.35±0.08) at about 0.5 monolayer (ML) coverage before decaying to zero. The reaction ceases at 0.94±0.11(95%, N=9) ML. Thermal desorption and helium diffraction confirm that the dangling bonds are the abstraction and adsorption sites. No Si lattice bonds are broken, in contrast to speculation by other investigators that the reaction exothermicity causes lattice disorder.

Numerical reproduction and explanation of road surface mirages under grazing-angle scattering.

PubMed

Lu, Jia; Zhou, Huaichun

2017-07-01

The mirror-like reflection image of the road surface under grazing-angle scattering can be easily observed in daily life. It was suggested that road surface mirages may occur due to a light-enhancing effect of the rough surface under grazing-angle scattering. The main purpose of this work is to explain the light-enhancing mechanism of rough surfaces under grazing-angle scattering. The off-specular reflection from a random rough magnesium oxide ceramic surface is analyzed by using the geometric optics approximation method. Then, the geometric optics approximation method is employed to develop a theoretical model to predict the observation effect of the grazing-angle scattering phenomenon of the road surface. The rough surface is assumed to consist of small-scale rough surface facets. The road surface mirage is reproduced from a large number of small-scale rough surface facets within the eye's resolution limit at grazing scattering angles, as the average bidirectional reflectance distribution function value at the bright location is about twice that of the surface in front of the mirage. It is suggested that the light-enhancing effect of the rough surface under grazing-angle scattering is not proper to be termed as "off-specular reflection," since it has nothing to do with the "specular" direction with respect to the incident direction.

Temperature-dependent dynamical transitions of different classes of amino acid residue in a globular protein.

PubMed

Miao, Yinglong; Yi, Zheng; Glass, Dennis C; Hong, Liang; Tyagi, Madhusudan; Baudry, Jerome; Jain, Nitin; Smith, Jeremy C

2012-12-05

The temperature dependences of the nanosecond dynamics of different chemical classes of amino acid residue have been analyzed by combining elastic incoherent neutron scattering experiments with molecular dynamics simulations on cytochrome P450cam. At T = 100-160 K, anharmonic motion in hydrophobic and aromatic residues is activated, whereas hydrophilic residue motions are suppressed because of hydrogen-bonding interactions. In contrast, at T = 180-220 K, water-activated jumps of hydrophilic side chains, which are strongly coupled to the relaxation rates of the hydrogen bonds they form with hydration water, become apparent. Thus, with increasing temperature, first the hydrophobic core awakens, followed by the hydrophilic surface.

Characterizing near-surface firn using the scattered signal component of the glacier surface return from airborne radio-echo sounding

NASA Astrophysics Data System (ADS)

Rutishauser, Anja; Grima, Cyril; Sharp, Martin; Blankenship, Donald D.; Young, Duncan A.; Cawkwell, Fiona; Dowdeswell, Julian A.

2016-12-01

We derive the scattered component (hereafter referred to as the incoherent component) of glacier surface echoes from airborne radio-echo sounding measurements over Devon Ice Cap, Arctic Canada, and compare the scattering distribution to firn stratigraphy observations from ground-based radar data. Low scattering correlates to laterally homogeneous firn above 1800 m elevation containing thin, flat, and continuous ice layers and below 1200 m elevation where firn predominantly consists of ice. Increased scattering between elevations of 1200-1800 m corresponds to firn with inhomogeneous, undulating ice layers. No correlation was found to surface roughness and its theoretical incoherent backscattering values. This indicates that the scattering component is mainly influenced by the near-surface firn stratigraphy, whereas surface roughness effects are minor. Our results suggest that analyzing the scattered signal component of glacier surface echoes is a promising approach to characterize the spatial heterogeneity of firn that is affected by melting and refreezing processes.

Characterizing near-surface firn from the scattered signal component of glacier surface reflections detected in airborne radio-echo sounding measurements

NASA Astrophysics Data System (ADS)

Rutishauser, A.; Grima, C.; Sharp, M. J.; Blankenship, D. D.; Young, D. A.; Cawkwell, F.; Dowdeswell, J. A.

2016-12-01

With recent summer warming, surface melt on Canadian Arctic ice caps has intensified and extended to higher elevations in ice cap accumulation areas. Consequently, more meltwater percolates into the near-surface firn, and refreezes as ice layers where firn temperatures are below freezing. This process can increase firn densification rates, causing a lowering of the glacier surface height even in the absence of mass changes. Thus, knowledge of spatio-temporal variations in the near-surface firn stratigraphy is important for interpreting altimetrically-derived estimates of ice cap mass balance. We investigate the use of the scattering signal component of glacier surface reflections in airborne radio-echo sounding (RES) measurements to characterize the near-surface firn stratigraphy. The scattering signal distribution over Devon Ice Cap is compared to firn stratigraphy derived from ground-based radar data. We identify three distinct firn facies zones at different elevation ranges. The scattered signal component changes significantly between the different firn facies zones: low scattering correlates to laterally homogeneous firn containing thin, flat and continuous ice layers at elevations above 1800 m and below 1200 m, where firn consists mainly of ice. Higher scattering values are found from 1200-1800 m where the firn contains discrete, undulating ice layers. No correlation was found between the scattering component and surface roughness. Modelled scattering values for the measured roughness were significantly less than the observed values, and did not reproduce their observed spatial distribution. This indicates that the scattering component is determined mainly by the structure of near-surface firn. Our results suggest that the scattering component of surface reflections from airborne RES measurements has potential for characterizing heterogeneity in the spatial structure of firn that is affected by melting and refreezing processes.

Three-Dimensional Electromagnetic Scattering from Layered Media with Rough Interfaces for Subsurface Radar Remote Sensing

NASA Astrophysics Data System (ADS)

Duan, Xueyang

The objective of this dissertation is to develop forward scattering models for active microwave remote sensing of natural features represented by layered media with rough interfaces. In particular, soil profiles are considered, for which a model of electromagnetic scattering from multilayer rough surfaces with or without buried random media is constructed. Starting from a single rough surface, radar scattering is modeled using the stabilized extended boundary condition method (SEBCM). This method solves the long-standing instability issue of the classical EBCM, and gives three-dimensional full wave solutions over large ranges of surface roughnesses with higher computational efficiency than pure numerical solutions, e.g., method of moments (MoM). Based on this single surface solution, multilayer rough surface scattering is modeled using the scattering matrix approach and the model is used for a comprehensive sensitivity analysis of the total ground scattering as a function of layer separation, subsurface statistics, and sublayer dielectric properties. The buried inhomogeneities such as rocks and vegetation roots are considered for the first time in the forward scattering model. Radar scattering from buried random media is modeled by the aggregate transition matrix using either the recursive transition matrix approach for spherical or short-length cylindrical scatterers, or the generalized iterative extended boundary condition method we developed for long cylinders or root-like cylindrical clusters. These approaches take the field interactions among scatterers into account with high computational efficiency. The aggregate transition matrix is transformed to a scattering matrix for the full solution to the layered-medium problem. This step is based on the near-to-far field transformation of the numerical plane wave expansion of the spherical harmonics and the multipole expansion of plane waves. This transformation consolidates volume scattering from the buried random medium with the scattering from layered structure in general. Combined with scattering from multilayer rough surfaces, scattering contributions from subsurfaces and vegetation roots can be then simulated. Solutions of both the rough surface scattering and random media scattering are validated numerically, experimentally, or both. The experimental validations have been carried out using a laboratory-based transmit-receive system for scattering from random media and a new bistatic tower-mounted radar system for field-based surface scattering measurements.

SAR Polarimetry

NASA Technical Reports Server (NTRS)

vanZyl, Jakob J.

2012-01-01

Radar Scattering includes: Surface Characteristics, Geometric Properties, Dielectric Properties, Rough Surface Scattering, Geometrical Optics and Small Perturbation Method Solutions, Integral Equation Method, Magellan Image of Pancake Domes on Venus, Dickinson Impact Crater on Venus (Magellan), Lakes on Titan (Cassini Radar, Longitudinal Dunes on Titan (Cassini Radar), Rough Surface Scattering: Effect of Dielectric Constant, Vegetation Scattering, Effect of Soil Moisture. Polarimetric Radar includes: Principles of Polarimetry: Field Descriptions, Wave Polarizations: Geometrical Representations, Definition of Ellipse Orientation Angles, Scatter as Polarization Transformer, Scattering Matrix, Coordinate Systems, Scattering Matrix, Covariance Matrix, Pauli Basis and Coherency Matrix, Polarization Synthesis, Polarimeter Implementation.

Influence of surface light scattering in hydrophobic acrylic intraocular lenses on laser beam transmittance.

PubMed

Shiraya, Tomoyasu; Kato, Satoshi; Minami, Keiichiro; Miyata, Kazunori

2017-02-01

The aim of this study was to experimentally examine the changes in the transmittances of photocoagulation lasers when surface light scattering increases in AcrySof intraocular lenses (IOLs). SA60AT IOLs (Alcon) were acceleratingly aging for 0, 3, 5, and 10 years to simulate surface light scattering, and the surface light-scattering intensities of both IOL surfaces were measured using a Scheimpflug photographer. The powers of laser beams that passed from a laser photocoagulator through the aged IOLs were measured at 532, 577, and 647 nm. Changes in the laser power and transmittance with the years of aging and the intensities of surface light scattering were examined. Although the intensity of surface light scattering increased with the years of aging, the laser power did not change with the years of aging (P > 0.30, Kruskal-Wallis test). There were no significant changes in the laser transmittance with the years of aging or the laser wavelength (P > 0.30 and 0.57, respectively). The intensity of surface light scattering revealed no significant association with the laser transmittance at any wavelength (P > 0.37, liner regression). The increases in the surface light scattering of the AcrySof IOLs would not influence retinal photocoagulation treatments for up to 10 years after implantation.

Applications of Neutron Scattering in the Chemical Industry: Proton Dynamics of Highly Dispersed Materials, Characterization of Fuel Cell Catalysts, and Catalysts from Large-Scale Chemical Processes

NASA Astrophysics Data System (ADS)

Albers, Peter W.; Parker, Stewart F.

The attractiveness of neutron scattering techniques for the detailed characterization of materials of high degrees of dispersity and structural complexity as encountered in the chemical industry is discussed. Neutron scattering picks up where other analytical methods leave off because of the physico-chemical properties of finely divided products and materials whose absorption behavior toward electromagnetic radiation and electrical conductivity causes serious problems. This is demonstrated by presenting typical applications from large-scale production technology and industrial catalysis. These include the determination of the proton-related surface chemistry of advanced materials that are used as reinforcing fillers in the manufacture of tires, where interrelations between surface chemistry, rheological properties, improved safety, and significant reduction of fuel consumption are the focus of recent developments. Neutron scattering allows surface science studies of the dissociative adsorption of hydrogen on nanodispersed, supported precious metal particles of fuel cell catalysts under in situ loading at realistic gas pressures of about 1 bar. Insight into the occupation of catalytically relevant surface sites provides valuable information about the catalyst in the working state and supplies essential scientific input for tailoring better catalysts by technologists. The impact of deactivation phenomena on industrial catalysts by coke deposition, chemical transformation of carbonaceous deposits, and other processes in catalytic hydrogenation processes that result in significant shortening of the time of useful operation in large-scale plants can often be traced back in detail to surface or bulk properties of catalysts or materials of catalytic relevance. A better understanding of avoidable or unavoidable aspects of catalyst deactivation phenomena under certain in-process conditions and the development of effective means for reducing deactivation leads to more energy-efficient and, therefore, environmentally friendly processes and helps to save valuable resources. Even small or gradual improvements in all these fields are of considerable economic impact.

PREFACE: Atom-surface scattering Atom-surface scattering

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador

2010-08-01

It has been a privilege and a real pleasure to organize this special issue or festschrift in the general field of atom-surface scattering (and its interaction) in honor of J R Manson. This is a good opportunity and an ideal place to express our deep gratitude to one of the leaders in this field for his fundamental and outstanding scientific contributions. J R Manson, or Dick to his friends and colleagues, is one of the founding fathers, together with N Cabrera and V Celli, of the 'Theory of surface scattering and detection of surface phonons'. This is the title of the very well-known first theoretical paper by Dick published in Physical Review Letters in 1969. My first meeting with Dick was around twenty years ago in Saclay. J Lapujoulade organized a small group seminar about selective adsorption resonances in metal vicinal surfaces. We discussed this important issue in surface physics and many other things as if we had always known each other. This familiarity and warm welcome struck me from the very beginning. During the coming years, I found this to be a very attractive aspect of his personality. During my stays in Göttingen, we had the opportunity to talk widely about science and life at lunch or dinner time, walking or cycling. During these nice meetings, he showed, with humility, an impressive cultural background. It is quite clear that his personal opinions about history, religion, politics, music, etc, come from considering and analyzing them as 'open dynamical systems'. In particular, with good food and better wine in a restaurant or at home, a happy cheerful soirée is guaranteed with him, or even with only a good beer or espresso, and an interesting conversation arises naturally. He likes to listen before speaking. Probably not many people know his interest in tractors. He has an incredible collection of very old tractors at home. In one of my visits to Clemson, he showed me the collection, explaining to me in great detail, their technical properties; all of them were ready for use! We cannot imagine him without his two old-fashioned Mercedes, also in his collection. He also has technical skills in construction and music and always has time for jogging. I would finally say that he is an even-tempered person. In brief, mens sana in corpore sano 1 . Dick is a theorist bound to experimental work, extremely intuitive and very dedicated. In his long stays outside Clemson, he always visited places where experiments were being carried out. He has been, and still is, of great help to experimental PhD students, postdocs or senior scientists in providing valuable advice and suggestions towards new measurements. Plausible interpretations of their results developing theoretical models or always searching for good agreement with experiment are two constants in his daily scientific work. Experimental work is present in most of his 150 papers. One of the main theoretical challenges in this field was to develop a formalism where the plethora of experimental results reported in the literature were accommodated. His transition matrix formalism was also seminal in the field of atom-surface scattering. Elastic and inelastic (single and double phonon) contributions were determined as well as the multiphonon background. This work was preceded by a theory for diffuse inelastic scattering and a posterior contribution for multiphonon scattering, both with V Celli. In a similar vein, a theory of molecule-surface scattering was also derived and, more recently, a theory for direct scattering, trapping and desorption. Very interesting extensions to scattering with molten metal and liquid surfaces have also been carried out. Along with collaborators he has studied energy accommodation and sticking coefficients, providing a better understanding of their meaning. G Armand and Dick proposed the well-known corrugated Morse potential as an interaction potential model providing reliable results of diffraction patterns and selective adsorption resonances. This proposal was, in a certain sense, the result of many previous studies carried out by the authors studying the hard corrugated wall, the eikonal approximation and the quantum theory of surface scattering. His stays with J Lapujoulade's group in Saclay were very fruitful for understanding diffraction patterns, surface phonons and selective adsorption resonances in metal vicinal surfaces. Together with R H Ritchie, he proposed some corrections to Van der Waals forces in 1985 and 1986. Self-energies of a charge near a surface or image states or potentials for electrons were also studied in collaboration with R H Ritchie in Oak Ridge and P Echenique in San Sebastian. In particular, they proposed a theory for cluster impact fusion in 1990. With J P Toennies and his group and visitors in Göttingen, many experimental features or effects were interpreted with Dick's invaluable collaboration. Thus, for example, we have (i) the large-momentum transfer undulations observed in the angular distribution of He atoms scattered by a platinum surface in the presence of a single CO adsorbate (the so-called reflection symmetry interference); (ii) the inelastic interference structures of the frustrated translational mode of CO on a copper surface; (iii) defect mediated diffraction resonances; (iv) inelastic focusing; (v) diffraction from nanostructure transmission gratings, etc. With J G Skofronick and S A Safron and their group in Tallahassee, He atom inelastic scattering from insulator experiments were carried out to test his theory. With K-H Rieder and his group in Berlin, Dick mainly considered the scattering of atoms from clean surfaces and in the presence of defects at grazing angles. And, finally, with W Ernst and his group in Graz, glass surface dynamics was developed as well as observation of the so-called boson peak. Finally, I would like to express my sincere gratitude to all contributors and those who were contacted but could not participate in this festschrift. They had to decline with regret because they had been retired for a long time, or had changed their research field, or were not able to meet the deadline. In any case, this initiative was really very welcome and supported with great enthusiasm by everybody. From all of the correspondence I have received expressing gratitude and honor for being invited to contribute, I would like to quote some words from G Comsa which reflect all of these feelings: 'Dick deserves, indeed, to be honored for both his scientific accomplishments and certainly no less for his modesty, honesty, friendliness and human warmth, qualities which are rarely honored'. I certainly cannot close this preface without mentioning the praiseworthy and professional work carried out by the Editorial Board, publishing team and Editors; in particular, L Smith and G Wright for their help and enthusiastic disposition. Thank you very much to everybody. 1 A healthy mind in a healthy body.

Characteristic Features of Water Dynamics in Restricted Geometries Investigated with Quasi-Elastic Neutron Scattering

DOE PAGES

Osti, Naresh C.; Mamontov, Eugene; Ramirez-cuesta, A.; ...

2015-12-10

Understanding the molecular behavior of water in spatially restricted environments is important to better understanding its role in many biological, chemical and geological processes. Here we examine the translational diffusion of water confined to a variety of substrates, from flat surfaces to nanoporous media, in the context of a recently proposed universal scaling law (Chiavazzo 2014) [1]. Using over a dozen previous neutron scattering results, we test the validity of this law, evaluating separately the influence of the hydration amount, and the effects of the size and morphology of the confining medium. Additionally, we investigate the effects of changing instrumentmore » resolutions and fitting models on the applicability of this law. Finally, we perform quasi-elastic neutron scattering measurements on water confined inside nanoporous silica to further evaluate this predictive law, in the temperature range 250≤T≤290 K.« less

Scanning Tunneling Microscopy Observation of Phonon Condensate

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

Altfeder, Igor; Balatsky, Alexander V.; Voevodin, Andrey A.

Using quantum tunneling of electrons into vibrating surface atoms, phonon oscillations can be observed on the atomic scale. Phonon interference patterns with unusually large signal amplitudes have been revealed by scanning tunneling microscopy in intercalated van der Waals heterostructures. Our results show that the effective radius of these phonon quasi-bound states, the real-space distribution of phonon standing wave amplitudes, the scattering phase shifts, and the nonlinear intermode coupling strongly depend on the presence of defect-induced scattering resonance. The observed coherence of these quasi-bound states most likely arises from phase- and frequency-synchronized dynamics of all phonon modes, and indicates the formationmore » of many-body condensate of optical phonons around resonant defects. We found that increasing the strength of the scattering resonance causes the increase of the condensate droplet radius without affecting the condensate fraction inside it. The condensate can be observed at room temperature.« less

Scanning Tunneling Microscopy Observation of Phonon Condensate

PubMed Central

Altfeder, Igor; Voevodin, Andrey A.; Check, Michael H.; Eichfeld, Sarah M.; Robinson, Joshua A.; Balatsky, Alexander V.

2017-01-01

Using quantum tunneling of electrons into vibrating surface atoms, phonon oscillations can be observed on the atomic scale. Phonon interference patterns with unusually large signal amplitudes have been revealed by scanning tunneling microscopy in intercalated van der Waals heterostructures. Our results show that the effective radius of these phonon quasi-bound states, the real-space distribution of phonon standing wave amplitudes, the scattering phase shifts, and the nonlinear intermode coupling strongly depend on the presence of defect-induced scattering resonance. The observed coherence of these quasi-bound states most likely arises from phase- and frequency-synchronized dynamics of all phonon modes, and indicates the formation of many-body condensate of optical phonons around resonant defects. We found that increasing the strength of the scattering resonance causes the increase of the condensate droplet radius without affecting the condensate fraction inside it. The condensate can be observed at room temperature. PMID:28225066

Scanning Tunneling Microscopy Observation of Phonon Condensate

DOE PAGES

Altfeder, Igor; Balatsky, Alexander V.; Voevodin, Andrey A.; ...

2017-02-22

Using quantum tunneling of electrons into vibrating surface atoms, phonon oscillations can be observed on the atomic scale. Phonon interference patterns with unusually large signal amplitudes have been revealed by scanning tunneling microscopy in intercalated van der Waals heterostructures. Our results show that the effective radius of these phonon quasi-bound states, the real-space distribution of phonon standing wave amplitudes, the scattering phase shifts, and the nonlinear intermode coupling strongly depend on the presence of defect-induced scattering resonance. The observed coherence of these quasi-bound states most likely arises from phase- and frequency-synchronized dynamics of all phonon modes, and indicates the formationmore » of many-body condensate of optical phonons around resonant defects. We found that increasing the strength of the scattering resonance causes the increase of the condensate droplet radius without affecting the condensate fraction inside it. The condensate can be observed at room temperature.« less

Quantum Scattering Study of Ro-Vibrational Excitations in N+N(sub 2) Collisions under Re-entry Conditions

NASA Technical Reports Server (NTRS)

Wang, Dunyou; Stallcop, James R.; Dateo, Christopher E.; Schwenke, David W.; Huo, Winifred M.

2004-01-01

A three-dimensional time-dependent quantum dynamics approach using a recently developed ab initio potential energy surface is applied to study ro-vibrational excitation in N+N2 exchange scattering for collision energies in the range 2.1- 3.2 eV. State-to-state integral exchange cross sections are examined to determine the distribution of excited rotational states of N(sub 2). The results demonstrate that highly-excited rotational states are produced by exchange scattering and furthermore, that the maximum value of (Delta)j increases rapidly with increasing collision energies. Integral exchange cross sections and exchange rate constants for excitation to the lower (upsilon = 0-3) vibrational energy levels are presented as a function of the collision energy. Excited-vibrational-state distributions for temperatures at 2,000 K and 10,000 K are included.

Resonant inelastic x-ray scattering on iso-C₂H₂Cl₂ around the chlorine K-edge: structural and dynamical aspects.

PubMed

Kawerk, Elie; Carniato, Stéphane; Journel, Loïc; Marchenko, Tatiana; Piancastelli, Maria Novella; Žitnik, Matjaž; Bučar, Klemen; Bohnic, Rok; Kavčič, Matjaž; Céolin, Denis; Khoury, Antonio; Simon, Marc

2014-10-14

We report a theoretical and experimental study of the high resolution resonant K(α) X-ray emission lines around the chlorine K-edge in gas phase 1,1-dichloroethylene. With the help of ab initio electronic structure calculations and cross section evaluation, we interpret the lowest lying peak in the X-ray absorption and emission spectra. The behavior of the K(α) emission lines with respect to frequency detuning highlights the existence of femtosecond nuclear dynamics on the dissociative Potential Energy Surface of the first K-shell core-excited state.

Resonant inelastic x-ray scattering on iso-C2H2Cl2 around the chlorine K-edge: Structural and dynamical aspects

NASA Astrophysics Data System (ADS)

Kawerk, Elie; Carniato, Stéphane; Journel, Loïc; Marchenko, Tatiana; Piancastelli, Maria Novella; Žitnik, Matjaž; Bučar, Klemen; Bohnic, Rok; Kavčič, Matjaž; Céolin, Denis; Khoury, Antonio; Simon, Marc

2014-10-01

We report a theoretical and experimental study of the high resolution resonant Kα X-ray emission lines around the chlorine K-edge in gas phase 1,1-dichloroethylene. With the help of ab initio electronic structure calculations and cross section evaluation, we interpret the lowest lying peak in the X-ray absorption and emission spectra. The behavior of the Kα emission lines with respect to frequency detuning highlights the existence of femtosecond nuclear dynamics on the dissociative Potential Energy Surface of the first K-shell core-excited state.

Ultrafast lattice dynamics of single crystal and polycrystalline gold nanofilms☆

NASA Astrophysics Data System (ADS)

Hu, Jianbo; Karam, Tony E.; Blake, Geoffrey A.; Zewail, Ahmed H.

2017-09-01

Ultrafast electron diffraction is employed to spatiotemporally visualize the lattice dynamics of 11 nm-thick single-crystal and 2 nm-thick polycrystalline gold nanofilms. Surprisingly, the electron-phonon coupling rates derived from two temperature simulations of the data reveal a faster interaction between electrons and the lattice in the case of the single-crystal sample. We interpret this unexpected behavior as arising from quantum confinement of the electrons in the 2 nm-thick gold nanofilm, as supported by absorption spectra, an effect that counteracts the expected increase in the electron scattering off surfaces and grain boundaries in the polycrystalline materials.

Pressure effects on collective density fluctuations in water and protein solutions

PubMed Central

Russo, Daniela; Laloni, Alessio; Filabozzi, Alessandra; Heyden, Matthias

2017-01-01

Neutron Brillouin scattering and molecular dynamics simulations have been used to investigate protein hydration water density fluctuations as a function of pressure. Our results show significant differences between the pressure and density dependence of collective dynamics in bulk water and in concentrated protein solutions. Pressure-induced changes in the tetrahedral order of the water HB network have direct consequences for the high-frequency sound velocity and damping coefficients, which we find to be a sensitive probe for changes in the HB network structure as well as the wetting of biomolecular surfaces. PMID:29073065

Mg2+-induced DNA compaction, condensation, and phase separation in gene delivery vehicles based on zwitterionic phospholipids: a dynamic light scattering and surface-enhanced Raman spectroscopic study.

PubMed

Süleymanoğlu, Erhan

2017-12-01

Despite the significant efforts towards applying improved non-destructive and label-free measurements of biomolecular structures of lipid-based gene delivery vectors, little is achieved in terms of their structural relevance in gene transfections. Better understanding of structure-activity relationships of lipid-DNA complexes and their gene expression efficiencies thus becomes an essential issue. Raman scattering offers a complimentary measurement technique for following the structural transitions of both DNA and lipid vesicles employed for their transfer. This work describes the use of SERS coupled with light scattering approaches for deciphering the bioelectrochemical phase formations between nucleic acids and lipid vesicles within lipoplexes and their surface parameters that could influence both the uptake of non-viral gene carriers and the endocytic routes of interacting cells. As promising non-viral alternatives of currently employed risky viral systems or highly cytotoxic cationic liposomes, complexations of both nucleic acids and zwitterionic lipids in the presence of Mg 2+ were studied applying colloidal Ag nanoparticles. It is shown that the results could be employed in further conformational characterizations of similar polyelectrolyte gene delivery systems.

Conformational analysis of the Streptococcus pneumoniae hyaluronate lyase and characterization of its hyaluronan-specific carbohydrate-binding module.

PubMed

Suits, Michael D L; Pluvinage, Benjamin; Law, Adrienne; Liu, Yan; Palma, Angelina S; Chai, Wengang; Feizi, Ten; Boraston, Alisdair B

2014-09-26

For a subset of pathogenic microorganisms, including Streptococcus pneumoniae, the recognition and degradation of host hyaluronan contributes to bacterial spreading through the extracellular matrix and enhancing access to host cell surfaces. The hyaluronate lyase (Hyl) presented on the surface of S. pneumoniae performs this role. Using glycan microarray screening, affinity electrophoresis, and isothermal titration calorimetry we show that the N-terminal module of Hyl is a hyaluronan-specific carbohydrate-binding module (CBM) and the founding member of CBM family 70. The 1.2 Å resolution x-ray crystal structure of CBM70 revealed it to have a β-sandwich fold, similar to other CBMs. The electrostatic properties of the binding site, which was identified by site-directed mutagenesis, are distinct from other CBMs and complementary to its acidic ligand, hyaluronan. Dynamic light scattering and solution small angle x-ray scattering revealed the full-length Hyl protein to exist as a monomer/dimer mixture in solution. Through a detailed analysis of the small angle x-ray scattering data, we report the pseudoatomic solution structures of the monomer and dimer forms of the full-length multimodular Hyl. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

Light scatter on the surface of AcrySof intraocular lenses: part II. Analysis of lenses following hydrolytic stability testing.

PubMed

Yaguchi, Shigeo; Nishihara, Hitoshi; Kambhiranond, Waraporn; Stanley, Daniel; Apple, David

2008-01-01

To investigate the surface light scatter and optical quality of AcrySof lenses (Alcon Laboratories, Inc., Fort Worth, TX) following simulated aging of 20 years. AcrySof lenses were exposed to exaggerated thermal conditions to simulate up to 20 years of aging and were tested for surface light scatter and optical quality (modulation transfer function). There were no significant differences from baseline for either the surface light scatter or optical quality of the lenses over time. The current study demonstrated that surface light scatter on AcrySof lenses did not increase under conditions simulating 20 years of aging. Because the simulated aging environment contained no protein, this work indirectly supports the finding that surface light scatter is due to the deposition of a biomaterial on the lens surface rather than changes in the material. Optical performance integrity of the test lenses was maintained under severe environmental conditions.

Dynamics of ultra-thin polystyrene with and without a (artificial) dead layer studied by resonance enhanced dynamic light scattering

NASA Astrophysics Data System (ADS)

Vianna, S. D. B.; Lin, F. Y.; Plum, M. A.; Duran, H.; Steffen, W.

2017-05-01

Using non-invasive, marker-free resonance enhanced dynamic light scattering, the dynamics of capillary waves on ultrathin polystyrene films' coupling to the viscoelastic and mechanical properties have been studied. The dynamics of ultrathin polymer films is still debated. In particular the question of what influence either the solid substrate and/or the fluid-gas interface has on the dynamics and the mechanical properties of films of glass forming liquids as polymers is in the focus of the present research. As a consequence, e.g., viscosity close to interfaces and thus the average viscosity of very thin films are prone to change. This study is focused on atactic, non-entangled polystyrene thin films on the gold surface. A slow dynamic mode was observed with Vogel-Fulcher-Tammann temperature dependence, slowing down with decreasing film thickness. We tentatively attribute this relaxation mode to overdamped capillary waves because of its temperature dependence and the dispersion with a wave vector which was found. No signs of a more mobile layer at the air/polymer interface or of a "dead layer" at the solid/polymer interface were found. Therefore we investigated the influence of an artificially created dead layer on the capillary wave dynamics by introducing covalently bound polystyrene polymer brushes as anchors. The dynamics was slowed down to a degree more than expected from theoretical work on the increase of density close to the solid liquid interface—instead of a "dead layer" of 2 nm, the interaction seems to extend more than 10 nm into the polymer.

Multi-Scale Scattering Transform in Music Similarity Measuring

NASA Astrophysics Data System (ADS)

Wang, Ruobai

Scattering transform is a Mel-frequency spectrum based, time-deformation stable method, which can be used in evaluating music similarity. Compared with Dynamic time warping, it has better performance in detecting similar audio signals under local time-frequency deformation. Multi-scale scattering means to combine scattering transforms of different window lengths. This paper argues that, multi-scale scattering transform is a good alternative of dynamic time warping in music similarity measuring. We tested the performance of multi-scale scattering transform against other popular methods, with data designed to represent different conditions.

Effect of Diffuse Backscatter in Cassini Datasets on the Inferred Properties of Titan's surface

NASA Astrophysics Data System (ADS)

Sultan-Salem, A. K.; Tyler, G. L.

2006-12-01

Microwave (2.18 cm-λ) backscatter data for the surface of Titan obtained with the Cassini Radar instrument exhibit a significant diffuse scattering component. An empirical scattering law of the form Acos^{n}θ, with free parameters A and n, is often employed to model diffuse scattering, which may involve one or more unidentified mechanisms and processes, such as volume scattering and scattering from surface structure that is much smaller than the electromagnetic wavelength used to probe the surface. The cosine law in general is not explicit in its dependence on either the surface structure or electromagnetic parameters. Further, the cosine law often is only a poor representation of the observed diffuse scattering, as can be inferred from computation of standard goodness-of-fit measures such as the statistical significance. We fit four Cassini datasets (TA Inbound and Outbound, T3 Outbound, and T8 Inbound) with a linear combination of a cosine law and a generalized fractal-based quasi-specular scattering law (A. K. Sultan- Salem and G. L. Tyler, J. Geophys. Res., 111, E06S08, doi:10.1029/2005JE002540, 2006), in order to demonstrate how the presence of diffuse scattering increases considerably the uncertainty in surface parameters inferred from the quasi-specular component, typically the dielectric constant of the surface material and the surface root-mean-square slope. This uncertainty impacts inferences concerning the physical properties of the surfaces that display mixed scattering properties.

Effect of static scatterers in laser speckle contrast imaging: an experimental study on correlation and contrast.

PubMed

Vaz, Pedro G; Humeau-Heurtier, Anne; Figueiras, Edite; Correia, Carlos; Cardoso, João

2017-12-29

Laser speckle contrast imaging (LSCI) is a non-invasive microvascular blood flow assessment technique with good temporal and spatial resolution. Most LSCI systems, including commercial devices, can perform only qualitative blood flow evaluation, which is a major limitation of this technique. There are several factors that prevent the utilization of LSCI as a quantitative technique. Among these factors, we can highlight the effect of static scatterers. The goal of this work was to study the influence of differences in static and dynamic scatterer concentration on laser speckle correlation and contrast. In order to achieve this, a laser speckle prototype was developed and tested using an optical phantom with various concentrations of static and dynamic scatterers. It was found that the laser speckle correlation could be used to estimate the relative concentration of static/dynamic scatterers within a sample. Moreover, the speckle correlation proved to be independent of the dynamic scatterer velocity, which is a fundamental characteristic to be used in contrast correction.

Effect of static scatterers in laser speckle contrast imaging: an experimental study on correlation and contrast

NASA Astrophysics Data System (ADS)

Vaz, Pedro G.; Humeau-Heurtier, Anne; Figueiras, Edite; Correia, Carlos; Cardoso, João

2018-01-01

Laser speckle contrast imaging (LSCI) is a non-invasive microvascular blood flow assessment technique with good temporal and spatial resolution. Most LSCI systems, including commercial devices, can perform only qualitative blood flow evaluation, which is a major limitation of this technique. There are several factors that prevent the utilization of LSCI as a quantitative technique. Among these factors, we can highlight the effect of static scatterers. The goal of this work was to study the influence of differences in static and dynamic scatterer concentration on laser speckle correlation and contrast. In order to achieve this, a laser speckle prototype was developed and tested using an optical phantom with various concentrations of static and dynamic scatterers. It was found that the laser speckle correlation could be used to estimate the relative concentration of static/dynamic scatterers within a sample. Moreover, the speckle correlation proved to be independent of the dynamic scatterer velocity, which is a fundamental characteristic to be used in contrast correction.

On the AU Microscopii debris disk. Density profiles, grain properties, and dust dynamics

NASA Astrophysics Data System (ADS)

Augereau, J.-C.; Beust, H.

2006-09-01

Context: . AU Mic is a young M-type star surrounded by an edge-on optically thin debris disk that shares many common observational properties with the disk around β Pictoris. In particular, the scattered light surface brightness profile falls off as ˜ r-5 outside 120 AU for β Pictoris and 35 AU for AU Mic. In both cases, the disk color rises as the distance increases beyond these reference radii. Aims: . In this paper, we present the first comprehensive analysis of the AU Mic disk properties since the system was resolved by Kalas et al. (2004, Science, 303, 1990). We explore whether the dynamical model, which successfully reproduces the β Pictoris brightness profile (e.g., Augereau et al. 2001, A&A, 370, 447), could apply to AU Mic. Methods: . We calculate the surface density profile of the AU Mic disk by performing the inversion of the near-IR and visible scattered light brightness profiles measured by Liu (2004, Science, 305, 1442) and Krist et al. (2005, AJ, 129, 1008), respectively. We discuss the grain properties by analysing the blue color of the disk in the visible (Krist et al. 2005) and by fitting the disk spectral energy distribution. Finally, we evaluate the radiation and wind forces on the grains. The impact of the recurrent X-ray and UV-flares on the dust dynamics is also discussed. Results: . We show that irrespective of the mean scattering asymmetry factor of the grains, most of the emission arises from an asymmetric, collisionally-dominated region that peaks close to the surface brightness break around 35 AU. The elementary scatterers at visible wavelengths are found to be sub-micronic, but the inferred size distribution underestimates the number of large grains, resulting in sub-millimeter emissions that are too low compared to the observations. From our inversion procedure, we find that the V- to H-band scattering cross sections ratio increases outside 40 AU, in line with the observed color gradient of the disk. This behavior is expected if the grains have not been produced locally, but placed in orbits of high eccentricity by a size-dependent pressure force, resulting in a paucity of large grains beyond the outer edge of the parent bodies' disk. Because of the low luminosity of AU Mic, radiation pressure is inefficient to diffuse the smallest grains in the outer disk, even when the flares are taken into account. Conversely, we show that a standard, solar-like stellar wind generates a pressure force onto the dust particles that behaves much like a radiation pressure force. With an assumed dot{M} ≃ 3×102 dot{M}⊙, the wind pressure overcomes the radiation pressure, and this effect is enhanced by the stellar flares. This greatly contributes to populating the extended AU Mic debris disk and explains the similarity between the β Pictoris and AU Mic brightness profiles. In both cases, the color gradient beyond 120 AU for β Pictoris and 35 AU for AU Mic, is believed to be a direct consequence of the dust dynamics.

Dynamic Light Scattering Study of Pig Vitreous Body

NASA Astrophysics Data System (ADS)

Matsuura, Toyoaki; Idota, Naokazu; Hara, Yoshiaki; Annaka, Masahiko

The phase behaviors and dynamical properties of pig vitreous body were studied by macroscopic observation of swelling behavior and dynamic light scattering under various conditions. From the observations of the dynamics of light scattered by the pig vitreous body under physiological condition, intensity autocorrelation functions that revealed two diffusion coefficients, D fast and D slow were obtained. We developed the theory for describing the density fluctuation of the entities in the vitreous gel system with sodium hyaluronate filled in the meshes of collagen fiber network. The dynamics of collagen and sodium hyaluronate explains two relaxation modes of the fluctuation. The diffusion coefficient of collagen obtained from D fast and D slow is very close to that in aqueous solution, which suggests the vitreous body is in the swollen state. Divergent behavior in the measured total scattered light intensities and diffusion coefficients upon varying the concentration of salt (NaCl and CaCl2) was observed. Namely, a slowing down of the dynamic modes accompanied by increased “static” scattered intensities was observed. This is indicative of the occurrence of a phase transition upon salt concentration.

Role of the boundary layer dynamics effects on an extreme air pollution event in Paris

NASA Astrophysics Data System (ADS)

Dupont, J.-C.; Haeffelin, M.; Badosa, J.; Elias, T.; Favez, O.; Petit, J. E.; Meleux, F.; Sciare, J.; Crenn, V.; Bonne, J. L.

2016-09-01

The physical and chemical aerosol properties are explored here based on ground-based observations in the Paris region to better understand the role of clouds, radiative fluxes and dynamics on aerosol loading during a heavy regional air pollution that occurred in March 2014 over North-Western Europe. This event is primarily characterized by a fine particle mass (PM2.5) increase from 10 to more than 120 μg m-3 and a simultaneous decrease of the horizontal visibility from 40 to 1 km, mainly due to significant formation of ammonium nitrate particles. The aerosol optical depth (AOD) at 550 nm increased steadily from about 0.06 on March 6 to more than 0.9 five days later. The scattering of the solar radiation by polluted particles induced, at the peak of the heavy pollution event, an instantaneous shortwave flux decrease of about 300 W m-2 for direct irradiance and an increase of about 150 W m-2 for diffuse irradiance (only scattering). The mean surface aerosol effect efficiency (effect per unit optical depth) is of about -80 W m-2 with a mean aerosol direct radiative effect of -23 W m-2. The dynamical and radiative processes that can be responsible for the diurnal cycle of PM2.5 in terms of amplitude and timing are investigated. A comparative analysis is performed for 4 consecutive days (between March 11 and 14), showing that the PM2.5 diurnal cycle can be modulated in time and amplitude by local processes such as the boundary layer depth development (ranging from 100 m to 1350 m), surface relative humidity (100%-35%), thermal structure (10 °C-16 °C for day/night amplitude), dynamics (wind speed ranging from 4 m s-1 to 1.5 m s-1) and turbulence (turbulent kinetic energy reaching 2 m2 s-2) near the surface and wind shear along the vertical. Finally, modeled and measured surface PM2.5 loadings are also compared here, notably illustrating the need of accurate boundary layer depth data for efficient air quality forecasts.

A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O+ + H2 reaction.

PubMed

Li, Wentao; Yuan, Jiuchuang; Yuan, Meiling; Zhang, Yong; Yao, Minghai; Sun, Zhigang

2018-01-03

A new global potential energy surface (PES) of the O + + H 2 system was constructed with the permutation invariant polynomial neural network method, using about 63 000 ab initio points, which were calculated by employing the multi-reference configuration interaction method with aug-cc-pVTZ and aug-cc-pVQZ basis sets. For improving the accuracy of the PES, the basis set was extrapolated to the complete basis set limit by the two-point extrapolation method. The root mean square error of fitting was only 5.28 × 10 -3 eV. The spectroscopic constants of the diatomic molecules were calculated and compared with previous theoretical and experimental results, which suggests that the present results agree well with the experiment. On the newly constructed PES, reaction dynamics studies were performed using the time-dependent wave packet method. The calculated integral cross sections (ICSs) were compared with the available theoretical and experimental results, where a good agreement with the experimental data was seen. Significant forward and backward scatterings were observed in the whole collision energy region studied. At the same time, the differential cross sections biased the forward scattering, especially at higher collision energies.

Vibrational density of states and thermodynamics at the nanoscale: the 3D-2D transition in gold nanostructures

PubMed Central

Carles, R.; Benzo, P.; Pécassou, B.; Bonafos, C.

2016-01-01

Surface enhanced Raman scattering (SERS) is generally and widely used to enhance the vibrational fingerprint of molecules located at the vicinity of noble metal nanoparticles. In this work, SERS is originally used to enhance the own vibrational density of states (VDOS) of nude and isolated gold nanoparticles. This offers the opportunity of analyzing finite size effects on the lattice dynamics which remains unattainable with conventional techniques based on neutron or x-ray inelastic scattering. By reducing the size down to few nanometers, the role of surface atoms versus volume atoms become dominant, and the “text-book” 3D-2D transition on the dynamical behavior is experimentally emphasized. “Anomalies” that have been predicted by a large panel of simulations at the atomic scale, are really observed, like the enhancement of the VDOS at low frequencies or the occurrence of localized modes at frequencies beyond the cut-off in bulk. Consequences on the thermodynamic properties at the nanoscale, like the reduction of the Debye temperature or the excess of the specific heat, have been evaluated. Finally the high sensitivity of reminiscent bulk-like phonons on the arrangements at the atomic scale is used to access the morphology and internal disorder of the nanoparticles. PMID:27982080

Vibrational density of states and thermodynamics at the nanoscale: the 3D-2D transition in gold nanostructures

NASA Astrophysics Data System (ADS)

Carles, R.; Benzo, P.; Pécassou, B.; Bonafos, C.

2016-12-01

Surface enhanced Raman scattering (SERS) is generally and widely used to enhance the vibrational fingerprint of molecules located at the vicinity of noble metal nanoparticles. In this work, SERS is originally used to enhance the own vibrational density of states (VDOS) of nude and isolated gold nanoparticles. This offers the opportunity of analyzing finite size effects on the lattice dynamics which remains unattainable with conventional techniques based on neutron or x-ray inelastic scattering. By reducing the size down to few nanometers, the role of surface atoms versus volume atoms become dominant, and the “text-book” 3D-2D transition on the dynamical behavior is experimentally emphasized. “Anomalies” that have been predicted by a large panel of simulations at the atomic scale, are really observed, like the enhancement of the VDOS at low frequencies or the occurrence of localized modes at frequencies beyond the cut-off in bulk. Consequences on the thermodynamic properties at the nanoscale, like the reduction of the Debye temperature or the excess of the specific heat, have been evaluated. Finally the high sensitivity of reminiscent bulk-like phonons on the arrangements at the atomic scale is used to access the morphology and internal disorder of the nanoparticles.

A scattering model for defoliated vegetation

NASA Technical Reports Server (NTRS)

Karam, M. A.; Fung, A. K.

1986-01-01

A scattering model for defoliated vegetation is conceived as a layer of dielectric, finite-length cylinders with specified size and orientation distributions above an irregular ground surface. The scattering phase matrix of a single cylinder is computed, then the radiative transfer technique is applied to link volume scattering from vegetation to surface scattering from the soil surface. Polarized and depolarized scattering are computed and the effects of the cylinder size and orientation distributions are illustrated. It is found that size and orientation distributions have significant effects on the backscattered signal. The model is compared with scattering from defoliated trees and agricultural crops.

Process for sensing defects on a smooth cylindrical interior surface in tubing

DOEpatents

Dutton, G. Wayne

1987-11-17

The cylindrical interior surface of small diameter metal tubing is optically inspected to determine surface roughness by passing a slightly divergent light beam to illuminate the entire interior surface of the tubing. Impingement of the input light beam components on any rough spots on the interior surface generates forward and backward scattered radiation components. The forward scattered components can be measured by blocking direct and specular radiation components exiting the tubing while allowing the forward scattered radiation to travel past the blocking location. Collecting optics are employed to converge the forward scattered radiation onto a photodetector generating a signal indicative of surface roughness. In the back scattered mode, back scattered radiation exiting the tubing through the entrance opening is reflected 90.degree. by a beam splitter towards collecting optics and a photodetector. Alternatively, back scattered radiation can be transmitted through a fiber optic bundle towards the collecting optics. The input light beam can be supplied through a white light fiber optic bundle mounted coaxial with the first bundle.

Process for sensing defects on a smooth cylindrical interior surface in tubing

DOEpatents

Dutton, G.W.

1987-11-17

The cylindrical interior surface of small diameter metal tubing is optically inspected to determine surface roughness by passing a slightly divergent light beam to illuminate the entire interior surface of the tubing. Impingement of the input light beam components on any rough spots on the interior surface generates forward and backward scattered radiation components. The forward scattered components can be measured by blocking direct and specular radiation components exiting the tubing while allowing the forward scattered radiation to travel past the blocking location. Collecting optics are employed to converge the forward scattered radiation onto a photodetector generating a signal indicative of surface roughness. In the back scattered mode, back scattered radiation exiting the tubing through the entrance opening is reflected 90[degree] by a beam splitter towards collecting optics and a photodetector. Alternatively, back scattered radiation can be transmitted through a fiber optic bundle towards the collecting optics. The input light beam can be supplied through a white light fiber optic bundle mounted coaxial with the first bundle. 6 figs.

Process and apparatus for sensing defects on a smooth cylindrical surface in tubing

DOEpatents

Dutton, G.W.

1985-08-05

The cylindrical interior surface of small diameter metal tubing is optically inspected to determine surface roughness by passing a slightly divergent light beam to illuminate the entire interior surface of the tubing. Impingement of the input light beam components on any rough spots on the interior surface generates forward and backward scattered radiation components. The forward scattered components can be measured by blocking direct and specular radiation components exiting the tubing while allowing the forward scattered radiation to travel past the blocking location. Collecting optics are employed to converge the forward scattered radiation onto a photodetector generating a signal indicative of surface roughness. In the back scattered mode, back scattered radiation exiting the tubing through the entrance opening is reflected 90/sup 0/ by a beam splitter towards collecting optics and a photodetector. Alternatively, back scattered radiation can be transmitted through a fiber optic bundle towards the collecting optics. The input light beam can be supplied through a white light fiber optic bundle mounted coaxial with the first bundle.

Modeling of ultrashort pulse generation in mode-locked VECSELs

NASA Astrophysics Data System (ADS)

Kilen, I.; Koch, S. W.; Hader, J.; Moloney, J. V.

2016-03-01

We present a study of various models for the mode-locked pulse dynamics in a vertical external-cavity surface emitting laser with a saturable absorber. The semiconductor Bloch equations are used to model microscopically the light-matter interaction and the carrier dynamics. Maxwell's equations describe the pulse propagation. Scattering contributions due to higher order correlation effects are approximated using effective rates that are found from a comparison to solving the microscopic scattering equations on the second Born-Markov level. It is shown that the simulations result in the same mode-locked final state whether the system is initialized with a test pulse close to the final mode-locked pulse or the full field build-up from statistical noise is considered. The influence of the cavity design is studied. The longest pulses are found for a standard V-cavity while a linear cavity and a V-cavity with an high reflectivity mirror in the middle are shown to produce similar, much shorter pulses.

Growth of textured thin Au coatings on iron oxide nanoparticles with near infrared absorbance

PubMed Central

Ma, L L; Borwankar, A U; Willsey, B W; Yoon, K Y; Tam, J O; Sokolov, K V; Feldman, M D; Milner, T E; Johnston, K P

2013-01-01

A homologous series of Au-coated iron oxide nanoparticles, with hydrodynamic diameters smaller than 60 nm was synthesized with very low Auto-iron mass ratios as low as 0.15. The hydrodynamic diameter was determined by dynamic light scattering and the composition by atomic absorption spectroscopy and energy dispersive x-ray spectroscopy (EDS). Unusually low Au precursor supersaturation levels were utilized to nucleate and grow Au coatings on iron oxide relative to formation of pure Au nanoparticles. This approach produced unusually thin coatings, by lowering autocatalytic growth of Au on Au, as shown by transmission electron microscopy (TEM). Nearly all of the nanoparticles were attracted by a magnet indicating a minimal amount of pure Au particles The coatings were sufficiently thin to shift the surface plasmon resonance (SPR) to the near infrared (NIR), with large extinction coefficients., despite the small particle hydrodynamic diameters, observed from dynamic light scattering to be less than 60 nm. PMID:23238021

Coriolis-coupled wave packet dynamics of H + HLi reaction.

PubMed

Padmanaban, R; Mahapatra, S

2006-05-11

We investigated the effect of Coriolis coupling (CC) on the initial state-selected dynamics of H+HLi reaction by a time-dependent wave packet (WP) approach. Exact quantum scattering calculations were obtained by a WP propagation method based on the Chebyshev polynomial scheme and ab initio potential energy surface of the reacting system. Partial wave contributions up to the total angular momentum J=30 were found to be necessary for the scattering of HLi in its vibrational and rotational ground state up to a collision energy approximately 0.75 eV. For each J value, the projection quantum number K was varied from 0 to min (J, K(max)), with K(max)=8 until J=20 and K(max)=4 for further higher J values. This is because further higher values of K do not have much effect on the dynamics and also because one wishes to maintain the large computational overhead for each calculation within the affordable limit. The initial state-selected integral reaction cross sections and thermal rate constants were calculated by summing up the contributions from all partial waves. These were compared with our previous results on the title system, obtained within the centrifugal sudden and J-shifting approximations, to demonstrate the impact of CC on the dynamics of this system.

Influence of the Renner-Teller Coupling in CO+H Collision Dynamics

NASA Astrophysics Data System (ADS)

Ndengue, Steve Alexandre; Dawes, Richard

2017-06-01

Carbon monoxide is after molecular hydrogen the second most abundant molecule in the universe and an important molecule for processes occurring in the atmosphere, hydrocarbon combustion and the interstellar medium. The rate coefficients of CO in collision with dominant species like H, H_2, He, etc are necessary to understand the CO emission spectrum or to model combustion chemistry processes. The inelastic scattering of CO with H has been intensively studied theoretically in the past decades,^1 mostly using the so-called WKS PES^6 developed by Werner et al. or recently a modified version by Song et al.^2 Though the spectroscopic agreement of the WKS surface with experiment is quite good, so far the studies of scattering dynamics have neglected coupling to an electronic excited state. We present new results on a set of HCO surfaces of the ground and the excited Renner-Teller coupled electronic states^3 with the principal objective of studying the influence of the Renner-Teller coupling on the inelastic scattering of CO+H. Our calculations done using the MCTDH^4 algorithm in the 0-2 eV energy range allow evaluation of the contribution of the Renner-Teller coupling on the rovibrationally inelastic scattering and discuss the relevance and reliability of the calculations. References:} 1. N. Balakrishnan, M. Yan and A. Dalgarno, Astrophys. J. 568, 443 (2002); B.C. Shepler et al, Astron. & Astroph. 475, L15 (2007); L. Song et al, J. Chem. Phys. 142, 204303 (2015); K.M. Walker et al, Astroph. J. 811, 27 (2015). 2. L. Song et al, Astrophys. J. 813, 96 (2015). 3. H.-M. Keller et al, J. Chem. Phys. 105, 4983 (1996). 4. S. Ndengue, R. Dawes and H. Guo, J. Chem. Phys. 144, 244301 (2016). 5. M.H. Beck et al., Phys. Rep. 324, 1 (2000).

Dynamic neutron scattering from conformational dynamics. I. Theory and Markov models

NASA Astrophysics Data System (ADS)

Lindner, Benjamin; Yi, Zheng; Prinz, Jan-Hendrik; Smith, Jeremy C.; Noé, Frank

2013-11-01

The dynamics of complex molecules can be directly probed by inelastic neutron scattering experiments. However, many of the underlying dynamical processes may exist on similar timescales, which makes it difficult to assign processes seen experimentally to specific structural rearrangements. Here, we show how Markov models can be used to connect structural changes observed in molecular dynamics simulation directly to the relaxation processes probed by scattering experiments. For this, a conformational dynamics theory of dynamical neutron and X-ray scattering is developed, following our previous approach for computing dynamical fingerprints of time-correlation functions [F. Noé, S. Doose, I. Daidone, M. Löllmann, J. Chodera, M. Sauer, and J. Smith, Proc. Natl. Acad. Sci. U.S.A. 108, 4822 (2011)]. Markov modeling is used to approximate the relaxation processes and timescales of the molecule via the eigenvectors and eigenvalues of a transition matrix between conformational substates. This procedure allows the establishment of a complete set of exponential decay functions and a full decomposition into the individual contributions, i.e., the contribution of every atom and dynamical process to each experimental relaxation process.

Dynamics of confined reactive water in smectite clay-zeolite composites.

PubMed

Pitman, Michael C; van Duin, Adri C T

2012-02-15

The dynamics of water confined to mesoporous regions in minerals such as swelling clays and zeolites is fundamental to a wide range of resource management issues impacting many processes on a global scale, including radioactive waste containment, desalination, and enhanced oil recovery. Large-scale atomic models of freely diffusing multilayer smectite particles at low hydration confined in a silicalite cage are used to investigate water dynamics in the composite environment with the ReaxFF reactive force field over a temperature range of 300-647 K. The reactive capability of the force field enabled a range of relevant surface chemistry to emerge, including acid/base equilibria in the interlayer calcium hydrates and silanol formation on the edges of the clay and inner surface of the zeolite housing. After annealing, the resulting clay models exhibit both mono- and bilayer hydration structures. Clay surface hydration redistributed markedly and yielded to silicalite water loading. We find that the absolute rates and temperature dependence of water dynamics compare well to neutron scattering data and pulse field gradient measures from relevant samples of Ca-montmorillonite and silicalite, respectively. Within an atomistic, reactive context, our results distinguish water dynamics in the interlayer Ca(OH)(2)·nH(2)O environment from water flowing over the clay surface, and from water diffusing within silicalite. We find that the diffusion of water when complexed to Ca hydrates is considerably slower than freely diffusing water over the clay surface, and the reduced mobility is well described by a difference in the Arrhenius pre-exponential factor rather than a change in activation energy.

Static and dynamic light scattering of healthy and malaria-parasite invaded red blood cells

NASA Astrophysics Data System (ADS)

Park, Yongkeun; Diez-Silva, Monica; Fu, Dan; Popescu, Gabriel; Choi, Wonshik; Barman, Ishan; Suresh, Subra; Feld, Michael S.

2010-03-01

We present the light scattering of individual Plasmodium falciparum-parasitized human red blood cells (Pf-RBCs), and demonstrate progressive alterations to the scattering signal arising from the development of malaria-inducing parasites. By selectively imaging the electric fields using quantitative phase microscopy and a Fourier transform light scattering technique, we calculate the light scattering maps of individual Pf-RBCs. We show that the onset and progression of pathological states of the Pf-RBCs can be clearly identified by the static scattering maps. Progressive changes to the biophysical properties of the Pf-RBC membrane are captured from dynamic light scattering.

Research Update: A minimal region of squid reflectin for vapor-induced light scattering

NASA Astrophysics Data System (ADS)

Dennis, Patrick B.; Singh, Kristi M.; Vasudev, Milana C.; Naik, Rajesh R.; Crookes-Goodson, Wendy J.

2017-12-01

Reflectins are a family of proteins found in the light manipulating cells of cephalopods. These proteins are made up of a series of conserved repeats that contain highly represented amino acids thought to be important for function. Previous studies demonstrated that recombinant reflectins cast into thin films produced structural colors that could be dynamically modulated via changing environmental conditions. In this study, we demonstrate light scattering from reflectin films following exposure to a series of water vapor pulses. Analysis of film surface topography shows that the induction of light scatter is accompanied by self-assembly of reflectins into micro- and nanoscale features. Using a reductionist strategy, we determine which reflectin repeats and sub-repeats are necessary for these events following water vapor pulsing. With this approach, we identify a singly represented, 23-amino acid region in reflectins as being sufficient to recapitulate the light scattering properties observed in thin films of the full-length protein. Finally, the aqueous stability of reflectin films is leveraged to show that pre-exposure to buffers of varying pH can modulate the ability of water vapor pulses to induce light scatter and protein self-assembly.

Microwave model prediction and verifications for vegetated terrain

NASA Technical Reports Server (NTRS)

Fung, A. K.

1985-01-01

To understand the scattering properties of a deciduous and a coniferous type vegetation scattering models were developed assuming either a disc type leaf or a needle type leaf. The major effort is to calculate the corresponding scattering phase functions and then each of the functions is used in a radiative transfer formulation to compute the scattering intensity and consequently the scattering coefficient. The radiative transfer formulation takes into account the irregular ground surface by including the rough soil surface in the boundary condition. Thus, the scattering model accounts for volume scattering inside the vegetation layer, the surface scattering from the ground and the interaction between scattering from the soil surface and the vegetation volume. The contribution to backscattering by each of the three scattering mechanisms is illustrated along with the effects of each layer or surface parameter. The major difference between the two types of vegetation is that when the incident wavelength is comparable to the size of the leaf there is a peak appearing in the mid angular region of the backscattering curve for the disc type leaf whereas it is a dip in the same region for a needle type leaf.

Rupture Dynamics and Ground Motion from Earthquakes on Rough Faults in Heterogeneous Media

NASA Astrophysics Data System (ADS)

Bydlon, S. A.; Kozdon, J. E.; Duru, K.; Dunham, E. M.

2013-12-01

Heterogeneities in the material properties of Earth's crust scatter propagating seismic waves. The effects of scattered waves are reflected in the seismic coda and depend on the amplitude of the heterogeneities, spatial arrangement, and distance from source to receiver. In the vicinity of the fault, scattered waves influence the rupture process by introducing fluctuations in the stresses driving propagating ruptures. Further variability in the rupture process is introduced by naturally occurring geometric complexity of fault surfaces, and the stress changes that accompany slip on rough surfaces. Our goal is to better understand the origin of complexity in the earthquake source process, and to quantify the relative importance of source complexity and scattering along the propagation path in causing incoherence of high frequency ground motion. Using a 2D high order finite difference rupture dynamics code, we nucleate ruptures on either flat or rough faults that obey strongly rate-weakening friction laws. These faults are embedded in domains with spatially varying material properties characterized by Von Karman autocorrelation functions and their associated power spectral density functions, with variations in wave speed of approximately 5 to 10%. Flat fault simulations demonstrate that off-fault material heterogeneity, at least with this particular form and amplitude, has only a minor influence on the rupture process (i.e., fluctuations in slip and rupture velocity). In contrast, ruptures histories on rough faults in both homogeneous and heterogeneous media include much larger short-wavelength fluctuations in slip and rupture velocity. We therefore conclude that source complexity is dominantly influenced by fault geometric complexity. To examine contributions of scattering versus fault geometry on ground motions, we compute spatially averaged root-mean-square (RMS) acceleration values as a function of fault perpendicular distance for a homogeneous medium and several heterogeneous media characterized by different statistical properties. We find that at distances less than ~6 km from the fault, RMS acceleration values from simulations with homogeneous and heterogeneous media are similar, but at greater distances the RMS values associated with heterogeneous media are larger than those associated with homogeneous media. The magnitude of this divergence increases with the amplitude of the heterogeneities. For instance, for a heterogeneous medium with a 10% standard deviation in material property values relative to mean values, RMS accelerations are ~50% larger than for a homogeneous medium at distances greater than 6 km. This finding is attributed to the scattering of coherent pulses into multiple pulses of decreased amplitude that subsequently arrive at later times. In order to understand the robustness of these results, an extension of our dynamic rupture and wave propagation code to 3D is underway.

Quasielastic neutron scattering in biology: Theory and applications

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

Vural, Derya; Univ. of Tennessee, Knoxville, TN; Hu, Xiaohu

Neutrons scatter quasielastically from stochastic, diffusive processes, such as overdamped vibrations, localized diffusion and transitions between energy minima. In biological systems, such as proteins and membranes, these relaxation processes are of considerable physical interest. We review here recent methodological advances and applications of quasielastic neutron scattering (QENS) in biology, concentrating on the role of molecular dynamics simulation in generating data with which neutron profiles can be unambiguously interpreted. We examine the use of massively-parallel computers in calculating scattering functions, and the application of Markov state modeling. The decomposition of MD-derived neutron dynamic susceptibilities is described, and the use of thismore » in combination with NMR spectroscopy. We discuss dynamics at very long times, including approximations to the infinite time mean-square displacement and nonequilibrium aspects of single-protein dynamics. Lastly, we examine how neutron scattering and MD can be combined to provide information on lipid nanodomains.« less

Quasielastic neutron scattering in biology: Theory and applications

DOE PAGES

Vural, Derya; Univ. of Tennessee, Knoxville, TN; Hu, Xiaohu; ...

2016-06-15

Neutrons scatter quasielastically from stochastic, diffusive processes, such as overdamped vibrations, localized diffusion and transitions between energy minima. In biological systems, such as proteins and membranes, these relaxation processes are of considerable physical interest. We review here recent methodological advances and applications of quasielastic neutron scattering (QENS) in biology, concentrating on the role of molecular dynamics simulation in generating data with which neutron profiles can be unambiguously interpreted. We examine the use of massively-parallel computers in calculating scattering functions, and the application of Markov state modeling. The decomposition of MD-derived neutron dynamic susceptibilities is described, and the use of thismore » in combination with NMR spectroscopy. We discuss dynamics at very long times, including approximations to the infinite time mean-square displacement and nonequilibrium aspects of single-protein dynamics. Lastly, we examine how neutron scattering and MD can be combined to provide information on lipid nanodomains.« less

Complex-valued derivative propagation method with approximate Bohmian trajectories: Application to electronic nonadiabatic dynamics

NASA Astrophysics Data System (ADS)

Wang, Yu; Chou, Chia-Chun

2018-05-01

The coupled complex quantum Hamilton-Jacobi equations for electronic nonadiabatic transitions are approximately solved by propagating individual quantum trajectories in real space. Equations of motion are derived through use of the derivative propagation method for the complex actions and their spatial derivatives for wave packets moving on each of the coupled electronic potential surfaces. These equations for two surfaces are converted into the moving frame with the same grid point velocities. Excellent wave functions can be obtained by making use of the superposition principle even when nodes develop in wave packet scattering.

Characterization of Next Generation Commercial Surface Enhanced Raman Scattering Substrates with a 633- and 785-nm System

DTIC Science & Technology

2013-04-01

Characterization of Next Generation Commercial Surface Enhanced Raman Scattering Substrates with a 633- and 785-nm System by Mikella E...Surface Enhanced Raman Scattering Substrates with a 633- and 785-nm System Mikella E. Farrell, Dimitra N. Stratis-Cullum, and Paul M. Pellegrino...DATES COVERED (From - To) 4. TITLE AND SUBTITLE Characterization of Next Generation Commercial Surface Enhanced Raman Scattering Substrates with a

Brillouin light scattering from surface acoustic waves in a subwavelength-diameter optical fibre

PubMed Central

Beugnot, Jean-Charles; Lebrun, Sylvie; Pauliat, Gilles; Maillotte, Hervé; Laude, Vincent; Sylvestre, Thibaut

2014-01-01

Brillouin scattering in optical fibres is a fundamental interaction between light and sound with important implications ranging from optical sensors to slow and fast light. In usual optical fibres, light both excites and feels shear and longitudinal bulk elastic waves, giving rise to forward-guided acoustic wave Brillouin scattering and backward-stimulated Brillouin scattering. In a subwavelength-diameter optical fibre, the situation changes dramatically, as we here report with the first experimental observation of Brillouin light scattering from surface acoustic waves. These Rayleigh-type surface waves travel the wire surface at a specific velocity of 3,400 m s−1 and backscatter the light with a Doppler shift of about 6 GHz. As these acoustic resonances are sensitive to surface defects or features, surface acoustic wave Brillouin scattering opens new opportunities for various sensing applications, but also in other domains such as microwave photonics and nonlinear plasmonics. PMID:25341638

Parameterization of the Van Hove dynamic self-scattering law Ss(Q,omega)

NASA Astrophysics Data System (ADS)

Zetterstrom, P.

In this paper we present a model of the Van Hove dynamic scattering law SME(Q, omega) based on the maximum entropy principle which is developed for the first time. The model is aimed to be used in the calculation of inelastic corrections to neutron diffraction data. The model is constrained by the first and second frequency moments and detailed balance, but can be expanded to an arbitrary number of frequency moments. The second moment can be varied by an effective temperature to account for the kinetic energy of the atoms. The results are compared with a diffusion model of the scattering law. Finally some calculations of the inelastic self-scattering for a time-of-flight diffractometer are presented. From this we show that the inelastic self-scattering is very sensitive to the details of the dynamic scattering law.

Experiment and application of soft x-ray grazing incidence optical scattering phenomena

NASA Astrophysics Data System (ADS)

Chen, Shuyan; Li, Cheng; Zhang, Yang; Su, Liping; Geng, Tao; Li, Kun

2017-08-01

For short wavelength imaging systems，surface scattering effects is one of important factors degrading imaging performance. Study of non-intuitive surface scatter effects resulting from practical optical fabrication tolerances is a necessary work for optical performance evaluation of high resolution short wavelength imaging systems. In this paper, Soft X-ray optical scattering distribution is measured by a soft X-ray reflectometer installed by my lab, for different sample mirrors、wavelength and grazing angle. Then aim at space solar telescope, combining these scattered light distributions, and surface scattering numerical model of grazing incidence imaging system, PSF and encircled energy of optical system of space solar telescope are computed. We can conclude that surface scattering severely degrade imaging performance of grazing incidence systems through analysis and computation.

Predicting surface scatter using a linear systems formulation of non-paraxial scalar diffraction

NASA Astrophysics Data System (ADS)

Krywonos, Andrey

Scattering effects from rough surfaces are non-paraxial diffraction phenomena resulting from random phase variations in the reflected wavefront. The ability to predict these effects is important in a variety of applications including x-ray and EUV imaging, the design of stray light rejection systems, and reflection modeling for rendering realistic scenes and animations of physical objects in computer graphics. Rayleigh-Rice (small perturbation method) and Beckmann-Kirchoff (Kirchhoff approximation) theories are commonly used to predict surface scatter effects. In addition, Harvey and Shack developed a linear systems formulation of surface scatter phenomena in which the scattering behavior is characterized by a surface transfer function. This treatment provided insight and understanding not readily gleaned from the two previous theories, and has been incorporated into a variety of computer software packages (ASAP, Zemax, Tracepro). However, smooth surface and paraxial approximations have severely limited the range of applicability of each of the above theoretical treatments. In this dissertation, a linear systems formulation of non-paraxial scalar diffraction theory is first developed and then applied to sinusoidal phase gratings, resulting in diffraction efficiency predictions far more accurate than those provided by classical scalar theories. The application of the theory to these gratings was motivated by the fact that rough surfaces are frequently modeled as a superposition of sinusoidal surfaces of different amplitudes, periods, and orientations. The application of the non-paraxial scalar diffraction theory to surface scatter phenomena resulted first in a modified Beckmann-Kirchhoff surface scattering model, then a generalized Harvey-Shack theory, both of which produce accurate results for rougher surfaces than the Rayleigh-Rice theory and for larger incident and scattering angles than the classical Beckmann-Kirchhoff theory. These new developments enable the analysis and simplify the understanding of wide-angle scattering behavior from rough surfaces illuminated at large incident angles. In addition, they provide an improved BRDF (Bidirectional Reflectance Distribution Function) model, particularly for the smooth surface inverse scattering problem of determining surface power spectral density (PSD) curves from BRDF measurements.

A Monte Carlo modeling on charging effect for structures with arbitrary geometries

NASA Astrophysics Data System (ADS)

Li, C.; Mao, S. F.; Zou, Y. B.; Li, Yong Gang; Zhang, P.; Li, H. M.; Ding, Z. J.

2018-04-01

Insulating materials usually suffer charging effects when irradiated by charged particles. In this paper, we present a Monte Carlo study on the charging effect caused by electron beam irradiation for sample structures with any complex geometry. When transporting in an insulating solid, electrons encounter elastic and inelastic scattering events; the Mott cross section and a Lorentz-type dielectric function are respectively employed to describe such scatterings. In addition, the band gap and the electron–long optical phonon interaction are taken into account. The electronic excitation in inelastic scattering causes generation of electron–hole pairs; these negative and positive charges establish an inner electric field, which in turn induces the drift of charges to be trapped by impurities, defects, vacancies etc in the solid, where the distributions of trapping sites are assumed to have uniform density. Under charging conditions, the inner electric field distorts electron trajectories, and the surface electric potential dynamically alters secondary electron emission. We present, in this work, an iterative modeling method for a self-consistent calculation of electric potential; the method has advantages in treating any structure with arbitrary complex geometry, in comparison with the image charge method—which is limited to a quite simple boundary geometry. Our modeling is based on: the combination of the finite triangle mesh method for an arbitrary geometry construction; a self-consistent method for the spatial potential calculation; and a full dynamic description for the motion of deposited charges. Example calculations have been done to simulate secondary electron yield of SiO2 for a semi-infinite solid, the charging for a heterostructure of SiO2 film grown on an Au substrate, and SEM imaging of a SiO2 line structure with rough surfaces and SiO2 nanoparticles with irregular shapes. The simulations have explored interesting interlaced charge layer distribution underneath the nanoparticle surface and the mechanism by which it is produced.

Damage Mechanisms and Controlled Crack Propagation in a Hot Pressed Silicon Nitride Ceramic. Ph.D. Thesis - Northwestern Univ., 1993

NASA Technical Reports Server (NTRS)

Calomino, Anthony Martin

1994-01-01

The subcritical growth of cracks from pre-existing flaws in ceramics can severely affect the structural reliability of a material. The ability to directly observe subcritical crack growth and rigorously analyze its influence on fracture behavior is important for an accurate assessment of material performance. A Mode I fracture specimen and loading method has been developed which permits the observation of stable, subcritical crack extension in monolithic and toughened ceramics. The test specimen and procedure has demonstrated its ability to generate and stably propagate sharp, through-thickness cracks in brittle high modulus materials. Crack growth for an aluminum oxide ceramic was observed to be continuously stable throughout testing. Conversely, the fracture behavior of a silicon nitride ceramic exhibited crack growth as a series of subcritical extensions which are interrupted by dynamic propagation. Dynamic initiation and arrest fracture resistance measurements for the silicon nitride averaged 67 and 48 J/sq m, respectively. The dynamic initiation event was observed to be sudden and explosive. Increments of subcritical crack growth contributed to a 40 percent increase in fracture resistance before dynamic initiation. Subcritical crack growth visibly marked the fracture surface with an increase in surface roughness. Increments of subcritical crack growth loosen ceramic material near the fracture surface and the fracture debris is easily removed by a replication technique. Fracture debris is viewed as evidence that both crack bridging and subsurface microcracking may be some of the mechanisms contributing to the increase in fracture resistance. A Statistical Fracture Mechanics model specifically developed to address subcritical crack growth and fracture reliability is used together with a damaged zone of material at the crack tip to model experimental results. A Monte Carlo simulation of the actual experiments was used to establish a set of modeling input parameters. It was demonstrated that a single critical parameter does not characterize the conditions required for dynamic initiation. Experimental measurements for critical crack lengths, and the energy release rates exhibit significant scatter. The resulting output of the model produces good agreement with both the average values and scatter of experimental measurements.

A preview of a modular surface light scattering instrument with autotracking optics

NASA Technical Reports Server (NTRS)

Meyer, William V.; Tin, Padetha; Mann, J. Adin, Jr.; Cheung, H. Michael; Rogers, Richard B.; Lading, Lars

1994-01-01

NASA's Advanced Technology Development (ATD) program is sponsoring the development of a new generation of surface light scattering hardware. This instrument is designed to non-invasively measure the surface response function of liquids over a wide range of operating conditions while automatically compensating for a sloshing surface. The surface response function can be used to compute surface tension, properties of monolayers present, viscosity, surface tension gradient and surface temperature. The instrument uses optical and electronic building blocks developed for the laser light scattering program at NASA Lewis along with several unique surface light scattering components. The emphasis of this paper is the compensation for bulk surface motion (slosh). Some data processing background information is also included.

The Dissolution of an Interfween Miscible Liquids

NASA Technical Reports Server (NTRS)

Vlad, D.H.; Maher, J.V.

1999-01-01

The disappearance of the surface tension of the interface of a binary mixture, measured using the dynamic surface light scattering technique, is slower for a binary mixture of higher density contrast. A comparison with a naive diffusion model, expected to provide a lower limit for the speed of dissolution in the absence of gravity shows that the interfacial surface tension disappears much slower than even by diffusion with the effect becoming much more pronounced when density contrast between the liquid phases is increased. Thus, the factor most likely to be responsible for this anomalously slow dissolution is gravity. A mechanism could be based on the competition between diffusive relaxation and sedimentation at the dissolving interface.

Anharmonic Effects on the Electron-Energy Spectra of Surface Vibrations

NASA Astrophysics Data System (ADS)

Ariyasu, Janice Carol

First, we consider the effect of lateral interactions on double losses and overtones in electron-energy-loss studies of surface vibrations. We develop a theory of two-phonon losses in the dipole-dominated regime of small -angle scattering. Our calculation employs the simple model of an ordered overlayer of molecules adsorbed on a crystal surface. With this model, we can identify two features; one which corresponds to the double loss and another which corresponds the excitation of an overtone. We then study the role of lateral interactions in each. We find that the presence of lateral interactions affects the position of the overtone relative to the double loss, and influences both its width and shape. The implications of these results are discussed, particularly as they relate to estimates of dissociation energies by the Birge-Sponer procedure. Next, we consider the anharmonic damping of adsorbate vibrations, with specific applications to species (S, O, and CO) adsorbed on the Ni(100) and Ni(111) surfaces. Our attention is restricted to adsorbate modes that can decay by two-phonon processes to one substrate phonon and either another substrate mode phonon or to a phonon of a mode that is localized on the adsorbate. The magnitude and temperature variation of the linewidth of adsorbate modes by this mechanism is explored; we find that near room temperature the calculated linewidths vary linearly with temperature. We also simulate the inhomogeneous broadening produced by disorder by considering the eigenfrequencies of infrared -active modes. Finally, we consider the diffuse scattering of electrons from surfaces by long-wavelength, acoustic phonons. The mechanism that we explore is the modulation of the image potential from ripples induced in the surface profile by thermally-excited surface and bulk phonons. We compare our results with earlier studies, and with the scattering produced by the dynamic-dipole moment of the surface atoms.

Dynamic Scattering Mode LCDs

NASA Astrophysics Data System (ADS)

Bahadur, Birendra

The following sections are included: * INTRODUCTION * CELL DESIGNING * EXPERIMENTAL OBSERVATIONS IN NEMATICS RELATED WITH DYNAMIC SCATTERING * Experimental Observations at D.C. Field and Electrode Effects * Experimental Observation at Low Frequency A.C. Fields * Homogeneously Aligned Nematic Regime * Williams Domains * Dynamic Scattering * Experimental Observation at High Frequency A.C. Field * Other Experimental Observations * THEORETICAL INTERPRETATIONS * Felici Model * Carr-Helfrich Model * D.C. Excitation * Dubois-Violette, de Gennes and Parodi Model * Low Freqency or Conductive Regime * High Frequency or Dielectric Regime * DYNAMIC SCATTERING IN SMECRIC A PHASE * ELECTRO-OPTICAL CHARACTERISTICS AND LIMITATIONS * Contrast Ratio vs. Voltage, Viewing Angle, Cell Gap, Wavelength and Temperature * Display Current vs. Voltage, Cell Gap and Temperature * Switching Time * Effect of Alignment * Effect of Conductivity, Temperature and Frequency * Addressing of DSM LCDs * Limitations of DSM LCDs * ACKNOWLEDGEMENTS * REFERENCES

Dynamics of water confined on the surface of titania and cassiterite nanoparticles

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

Ross, Dr. Nancy; Spencer, Elinor; Levchenko, Andrey A.

2011-01-01

We present low-temperature inelastic neutron scattering spectra collected on two metal oxide nanoparticle systems, isostructural TiO2 rutile and SnO2 cassiterite, between 0-550 meV. Data were collected on samples with varying levels of water coverage, and in the case of SnO2, particles of different sizes. This study provides a comprehensive understanding of the structure and dynamics of the water confined on the surface of these particles. The translational movement of water confined on the surface of these nanoparticles is suppressed relative to that in ice-Ih and water molecules on the surface of rutile nanoparticles are more strongly restrained that molecules residingmore » on the surface of cassiterite nanoparticles. The INS spectra also indicate that the hydrogen bond network within the hydration layers on rutile is more perturbed than for water on cassiterite. This result is indicative of stronger water-surface interactions between water on the rutile nanoparticles than for water confined on the surface of cassiterite nanoparticles. These differences are consistent with the recently reported differences in the surface energy of these two nanoparticle systems. The results of this study also support previous studies that suggest that water dissociation is more prevalent on the surface of SnO2 than TiO2.« less

Classical And Quantum Rainbow Scattering From Surfaces

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

Winter, H.; Schueller, A.; Busch, M.

2011-06-01

The structure of clean and adsorbate covered surfaces as well as of ultrathin films can be investigated by grazing scattering of fast atoms. We present two recent experimental techniques which allow one to study the structure of ordered arrangements of surface atoms in detail. (1) Rainbow scattering under axial surface channeling conditions, and (2) fast atom diffraction. Our examples demonstrate the attractive features of grazing fast atom scattering as a powerful analytical tool in studies on the structure of surfaces. We will concentrate our discussion on the structure of ultrathin silica films on a Mo(112) surface and of adsorbed oxygenmore » atoms on a Fe(110) surface.« less

Surface roughness measurement in the submicrometer range using laser scattering

NASA Astrophysics Data System (ADS)

Wang, S. H.; Quan, Chenggen; Tay, C. J.; Shang, H. M.

2000-06-01

A technique for measuring surface roughness in the submicrometer range is developed. The principle of the method is based on laser scattering from a rough surface. A telecentric optical setup that uses a laser diode as a light source is used to record the light field scattered from the surface of a rough object. The light intensity distribution of the scattered band, which is correlated to the surface roughness, is recorded by a linear photodiode array and analyzed using a single-chip microcomputer. Several sets of test surfaces prepared by different machining processes are measured and a method for the evaluation of surface roughness is proposed.

Measuring Geophysical Parameters of the Greenland Ice Sheet using Airborne Radar Altimetry

NASA Technical Reports Server (NTRS)

Ferraro, Ellen J.; Swift. Calvin T.

1995-01-01

This paper presents radar-altimeter scattering models for each of the diagenetic zones of the Greenland ice sheet. AAFE radar- altimeter waveforms obtained during the 1991 and 1993 NASA multi-sensor airborne altimetry experiments over Greenland reveal that the Ku-band return pulse changes significantly with the different diagenetic zones. These changes are due to varying amounts of surface and volume scattering in the return waveform. In the ablation and soaked zones, where surface scattering dominates the AAFE return, geophysical parameters such as rms surface height and rms surface slope are obtained by fitting the waveforms to a surface-scattering model. Waveforms from the percolation zone show that the sub-surface ice features have a much more significant effect on the return pulse than the surrounding snowpack. Model percolation waveforms, created using a combined surface- and volume-scattering model and an ice-feature distribution obtained during the 1993 field season, agree well with actual AAFE waveforms taken in the same time period. Using a combined surface- and volume-scattering model for the dry-snow-zone return waveforms, the rms surface height and slope and the attenuation coefficient of the snowpack are obtained. These scattering models not only allow geophysical parameters of the ice sheet to be measured but also help in the understanding of satellite radar-altimeter data.

Charactrisation of particle assemblies by 3D cross correlation light scattering and diffusing wave spectroscopy

NASA Astrophysics Data System (ADS)

Scheffold, Frank

2014-08-01

To characterize the structural and dynamic properties of soft materials and small particles, information on the relevant mesoscopic length scales is required. Such information is often obtained from traditional static and dynamic light scattering (SLS/DLS) experiments in the single scattering regime. In many dense systems, however, these powerful techniques frequently fail due to strong multiple scattering of light. Here I will discuss some experimental innovations that have emerged over the last decade. New methods such as 3D static and dynamic light scattering (3D LS) as well as diffusing wave spectroscopy (DWS) can cover a much extended range of experimental parameters ranging from dilute polymer solutions, colloidal suspensions to extremely opaque viscoelastic emulsions.

Final Technical Report for SISGR: Ultrafast Molecular Scale Chemical Imaging

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

Hersam, Mark C.; Guest, Jeffrey R.; Guisinger, Nathan P.

2017-04-10

The Northwestern-Argonne SISGR program utilized newly developed instrumentation and techniques including integrated ultra-high vacuum tip-enhanced Raman spectroscopy/scanning tunneling microscopy (UHV-TERS/STM) and surface-enhanced femtosecond stimulated Raman scattering (SE-FSRS) to advance the spatial and temporal resolution of chemical imaging for the study of photoinduced dynamics of molecules on plasmonically active surfaces. An accompanying theory program addressed modeling of charge transfer processes using constrained density functional theory (DFT) in addition to modeling of SE-FSRS, thereby providing a detailed description of the excited state dynamics. This interdisciplinary and highly collaborative research resulted in 62 publications with ~ 48% of them being co-authored by multiplemore » SISGR team members. A summary of the scientific accomplishments from this SISGR program is provided in this final technical report.« less

Small Angle X-ray and Neutron Scattering: Powerful Tools for Studying the Structure of Drug-Loaded Liposomes

PubMed Central

Di Cola, Emanuela; Grillo, Isabelle; Ristori, Sandra

2016-01-01

Nanovectors, such as liposomes, micelles and lipid nanoparticles, are recognized as efficient platforms for delivering therapeutic agents, especially those with low solubility in water. Besides being safe and non-toxic, drug carriers with improved performance should meet the requirements of (i) appropriate size and shape and (ii) cargo upload/release with unmodified properties. Structural issues are of primary importance to control the mechanism of action of loaded vectors. Overall properties, such as mean diameter and surface charge, can be obtained using bench instruments (Dynamic Light Scattering and Zeta potential). However, techniques with higher space and time resolution are needed for in-depth structural characterization. Small-angle X-ray (SAXS) and neutron (SANS) scattering techniques provide information at the nanoscale and have therefore been largely used to investigate nanovectors loaded with drugs or other biologically relevant molecules. Here we revise recent applications of these complementary scattering techniques in the field of drug delivery in pharmaceutics and medicine with a focus to liposomal carriers. In particular, we highlight those aspects that can be more commonly accessed by the interested users. PMID:27043614

Assessment of surface roughness by use of soft x-ray scattering

NASA Astrophysics Data System (ADS)

Meng, Yan-li; Wang, Yong-gang; Chen, Shu-yan; Chen, Bo

2009-08-01

A soft x-ray reflectometer with laser produced plasma source has been designed, which can work from wavelength 8nm to 30 nm and has high performance. Using the soft x-ray reflectometer above, the scattering light distribution of silicon and zerodur mirrors which have super-smooth surfaces could be measured at different incidence angle and different wavelength. The measurement when the incidence angle is 2 degree and the wavelength is 11nm has been given in this paper. A surface scattering theory of soft x-ray grazing incidence optics based on linear system theory and an inverse scattering mathematical model is introduced. The vector scattering theory of soft x-ray scattering also is stated in detail. The scattering data are analyzed by both the methods above respectively to give information about the surface profiles. On the other hand, both the two samples are measured by WYKO surface profiler, and the surface roughness of the silicon and zerodur mirror is 1.3 nm and 1.5nm respectively. The calculated results are in quantitative agreement with those measured by WYKO surface profiler, which indicates that soft x-ray scattering is a very useful tool for the evaluation of highly polished surfaces. But there still some difference among the results of different theory and WYKO, and the possible reasons of such difference have been discussed in detail.

Experimental and theoretical study of rotationally inelastic diffraction of H2(D2) from methyl-terminated Si(111)

NASA Astrophysics Data System (ADS)

Nihill, Kevin J.; Hund, Zachary M.; Muzas, Alberto; Díaz, Cristina; del Cueto, Marcos; Frankcombe, Terry; Plymale, Noah T.; Lewis, Nathan S.; Martín, Fernando; Sibener, S. J.

2016-08-01

Fundamental details concerning the interaction between H2 and CH3-Si(111) have been elucidated by the combination of diffractive scattering experiments and electronic structure and scattering calculations. Rotationally inelastic diffraction (RID) of H2 and D2 from this model hydrocarbon-decorated semiconductor interface has been confirmed for the first time via both time-of-flight and diffraction measurements, with modest j = 0 → 2 RID intensities for H2 compared to the strong RID features observed for D2 over a large range of kinematic scattering conditions along two high-symmetry azimuthal directions. The Debye-Waller model was applied to the thermal attenuation of diffraction peaks, allowing for precise determination of the RID probabilities by accounting for incoherent motion of the CH3-Si(111) surface atoms. The probabilities of rotationally inelastic diffraction of H2 and D2 have been quantitatively evaluated as a function of beam energy and scattering angle, and have been compared with complementary electronic structure and scattering calculations to provide insight into the interaction potential between H2 (D2) and hence the surface charge density distribution. Specifically, a six-dimensional potential energy surface (PES), describing the electronic structure of the H2(D2)/CH3-Si(111) system, has been computed based on interpolation of density functional theory energies. Quantum and classical dynamics simulations have allowed for an assessment of the accuracy of the PES, and subsequently for identification of the features of the PES that serve as classical turning points. A close scrutiny of the PES reveals the highly anisotropic character of the interaction potential at these turning points. This combination of experiment and theory provides new and important details about the interaction of H2 with a hybrid organic-semiconductor interface, which can be used to further investigate energy flow in technologically relevant systems.

PREFACE: Vibrations at surfaces Vibrations at surfaces

NASA Astrophysics Data System (ADS)

Rahman, Talat S.

2011-12-01

This special issue is dedicated to the phenomenon of vibrations at surfaces—a topic that was indispensible a couple of decades ago, since it was one of the few phenomena capable of revealing the nature of binding at solid surfaces. For clean surfaces, the frequencies of modes with characteristic displacement patterns revealed how surface geometry, as well as the nature of binding between atoms in the surface layers, could be different from that in the bulk solid. Dispersion of the surface phonons provided further measures of interatomic interactions. For chemisorbed molecules on surfaces, frequencies and dispersion of the vibrational modes were also critical for determining adsorption sites. In other words, vibrations at surfaces served as a reliable means of extracting information about surface structure, chemisorption and overlayer formation. Experimental techniques, such as electron energy loss spectroscopy and helium-atom-surface scattering, coupled with infra-red spectroscopy, were continually refined and their resolutions enhanced to capture subtleties in the dynamics of atoms and molecules at surfaces. Theoretical methods, whether based on empirical and semi-empirical interatomic potential or on ab initio electronic structure calculations, helped decipher experimental observations and provide deeper insights into the nature of the bond between atoms and molecules in regions of reduced symmetry, as encountered on solid surfaces. Vibrations at surfaces were thus an integral part of the set of phenomena that characterized surface science. Dedicated workshops and conferences were held to explore the variety of interesting and puzzling features revealed in experimental and theoretical investigations of surface vibrational modes and their dispersion. One such conference, Vibrations at Surfaces, first organized by Harald Ibach in Juelich in 1980, continues to this day. The 13th International Conference on Vibrations at Surfaces was held at the University of Central Florida, Orlando, in March 2010. Several speakers at this meeting were invited to contribute to the special section in this issue. As is clear from the articles in this special section, the phenomenon of vibrations at surfaces continues to be a dynamic field of investigation. In fact, there is a resurgence of effort because the insights provided by surface dynamics are still fundamental to the development of an understanding of the microscopic factors that control surface structure formation, diffusion, reaction and structural stability. Examination of dynamics at surfaces thus complements and supplements the wealth of information that is obtained from real-space techniques such as scanning tunneling microscopy. Vibrational dynamics is, of course, not limited to surfaces. Surfaces are important since they provide immediate deviation from the bulk. They display how lack of symmetry can lead to new structures, new local atomic environments and new types of dynamical modes. Nanoparticles, large molecules and nanostructures of all types, in all kinds of local environments, provide further examples of regions of reduced symmetry and coordination, and hence display characteristic vibrational modes. Given the tremendous advance in the synthesis of a variety of nanostructures whose functionalization would pave the way for nanotechnology, there is even greater need to engage in experimental and theoretical techniques that help extract their vibrational dynamics. Such knowledge would enable a more complete understanding and characterization of these nanoscale systems than would otherwise be the case. The papers presented here provide excellent examples of the kind of information that is revealed by vibrations at surfaces. Vibrations at surface contents Poisoning and non-poisoning oxygen on Cu(410)L Vattuone, V Venugopal, T Kravchuk, M Smerieri, L Savio and M Rocca Modifying protein adsorption by layers of glutathione pre-adsorbed on Au(111)Anne Vallée, Vincent Humblot, Christophe Méthivier, Paul Dumas and Claire-Marie Pradier Relating temperature dependence of atom scattering spectra to surface corrugationW W Hayes and J R Manson Effects of the commensurability and disorder on friction for the system Xe/CuA Franchini, V Bortolani, G Santoro and K Xheka Switching ability of nitro-spiropyran on Au(111): electronic structure changes as a sensitive probe during a ring-opening reactionChristopher Bronner, Gunnar Schulze, Katharina J Franke, José Ignacio Pascual and Petra Tegeder High-resolution phonon study of the Ag(100) surfaceK L Kostov, S Polzin and W Widdra On the interpretation of IETS spectra of a small organic molecule Karina Morgenstern

Interaction of lysozyme protein with different sized silica nanoparticles and their resultant structures

NASA Astrophysics Data System (ADS)

Yadav, Indresh; Aswal, V. K.; Kohlbrecher, J.

2016-05-01

The interaction of model protein-lysozyme with three different sized anionic silica nanoparticles has been studied by UV-vis spectroscopy, dynamic light scattering (DLS) and small-angle neutron scattering (SANS). The surface area and curvature of the nanoparticles change with size, which significantly influence their interaction with protein. The lysozyme adsorbs on the surface of the nanoparticles due to electrostatic attraction and leads to the phase transformation from one phase (clear) to two-phase (turbid) of the nanoparticle-protein system. The dominance of lysozyme induced short-range attraction over long-range electrostatic repulsion between nanoparticles is responsible for phase transformation and modeled by the two-Yukawa potential. The magnitude of the attractive interaction increases with the size of the nanoparticles as a result the phase transformation commences relatively at lower concentration of lysozyme. The structure of the nanoparticle-protein system in two-phase is characterized by the diffusion limited aggregate type of mass fractal morphology.

Interaction of lysozyme protein with different sized silica nanoparticles and their resultant structures

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

Yadav, Indresh, E-mail: iykumarindresh288@gmail.com; Aswal, V. K.; Kohlbrecher, J.

The interaction of model protein-lysozyme with three different sized anionic silica nanoparticles has been studied by UV-vis spectroscopy, dynamic light scattering (DLS) and small-angle neutron scattering (SANS). The surface area and curvature of the nanoparticles change with size, which significantly influence their interaction with protein. The lysozyme adsorbs on the surface of the nanoparticles due to electrostatic attraction and leads to the phase transformation from one phase (clear) to two-phase (turbid) of the nanoparticle-protein system. The dominance of lysozyme induced short-range attraction over long-range electrostatic repulsion between nanoparticles is responsible for phase transformation and modeled by the two-Yukawa potential. Themore » magnitude of the attractive interaction increases with the size of the nanoparticles as a result the phase transformation commences relatively at lower concentration of lysozyme. The structure of the nanoparticle-protein system in two-phase is characterized by the diffusion limited aggregate type of mass fractal morphology.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

DOE PAGES

Sornborger, Andrew Tyler; Stancil, Phillip; Geller, Michael R.

2018-03-22

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputedmore » potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

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

Sornborger, Andrew Tyler; Stancil, Phillip; Geller, Michael R.

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputedmore » potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

NASA Astrophysics Data System (ADS)

Sornborger, Andrew T.; Stancil, Phillip; Geller, Michael R.

2018-05-01

One of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputed potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born-Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈ 10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3-8 channels and circuit depths < 1000.

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.

Optical Structural Health Monitoring Device

NASA Technical Reports Server (NTRS)

Buckner, Benjamin D.; Markov, Vladimir; Earthman, James C.

2010-01-01

This non-destructive, optical fatigue detection and monitoring system relies on a small and unobtrusive light-scattering sensor that is installed on a component at the beginning of its life in order to periodically scan the component in situ. The method involves using a laser beam to scan the surface of the monitored component. The device scans a laser spot over a metal surface to which it is attached. As the laser beam scans the surface, disruptions in the surface cause increases in scattered light intensity. As the disruptions in the surface grow, they will cause the light to scatter more. Over time, the scattering intensities over the scanned line can be compared to detect changes in the metal surface to find cracks, crack precursors, or corrosion. This periodic monitoring of the surface can be used to indicate the degree of fatigue damage on a component and allow one to predict the remaining life and/or incipient mechanical failure of the monitored component. This wireless, compact device can operate for long periods under its own battery power and could one day use harvested power. The prototype device uses the popular open-source TinyOS operating system on an off-the-shelf Mica2 sensor mote, which allows wireless command and control through dynamically reconfigurable multi-node sensor networks. The small size and long life of this device could make it possible for the nodes to be installed and left in place over the course of years, and with wireless communication, data can be extracted from the nodes by operators without physical access to the devices. While a prototype has been demonstrated at the time of this reporting, further work is required in the system s development to take this technology into the field, especially to improve its power management and ruggedness. It should be possible to reduce the size and sensitivity as well. Establishment of better prognostic methods based on these data is also needed. The increase of surface roughness with fatigue is closely connected to the microstructure of the metal, and ongoing research is seeking to connect this observed evidence of the fatigue state with microstructural theories of fatigue evolution to allow more accurate prognosis of remaining component life. Plans are also being discussed for flight testing, perhaps on NASA s SOFIA platform.

Laser scattering in a hanging drop vapor diffusion apparatus for protein crystal growth in a microgravity environment

NASA Technical Reports Server (NTRS)

Casay, G. A.; Wilson, W. W.

1992-01-01

One type of hardware used to grow protein crystals in the microgravity environment aboard the U.S. Space Shuttle is a hanging drop vapor diffusion apparatus (HDVDA). In order to optimize crystal growth conditions, dynamic control of the HDVDA is desirable. A critical component in the dynamically controlled system is a detector for protein nucleation. We have constructed a laser scattering detector for the HDVDA capable of detecting the nucleation stage. The detector was successfully tested for several scatterers differing in size using dynamic light scattering techniques. In addition, the ability to detect protein nucleation using the HDVDA was demonstrated for lysozyme.

Time-Resolved IR-Absorption Spectroscopy of Hot-Electron Dynamics in Satellite and Upper Conduction Bands in GaP

NASA Technical Reports Server (NTRS)

Cavicchia, M. A.; Alfano, R. R.

1995-01-01

The relaxation dynamics of hot electrons in the X6 and X7 satellite and upper conduction bands in GaP was directly measured by femtosecond UV-pump-IR-probe absorption spectroscopy. From a fit to the induced IR-absorption spectra the dominant scattering mechanism giving rise to the absorption at early delay times was determined to be intervalley scattering of electrons out of the X7 upper conduction-band valley. For long delay times the dominant scattering mechanism is electron-hole scattering. Electron transport dynamics of the upper conduction band of GaP has been time resolved.

Imaging Strong Lateral Heterogeneities with USArray using Body-to-Surface Wave Scattering

NASA Astrophysics Data System (ADS)

Yu, C.; Zhan, Z.; Hauksson, E.; Cochran, E. S.

2017-12-01

Seismic scattering is commonly observed and results from wave propagation in heterogeneous medium. Yet, deterministic characterization of scatterers remains challenging. In this study, we analyze broadband waveforms recorded by the USArray across the entire conterminous US. With array analysis, we observe strong scattered surface waves following the arrival of teleseismic body waves over several hundreds of kilometers. We use back-projection to locate the body-to-surface scattering sources, and detect strong scatterers both around and within the conterminous US. For the former, strong scattering is associated with pronounced bathymetric relief, such as the Patton Escarpment in the Southern California Continental Borderland. For the latter, scatterers are consistent with sharp lateral heterogeneities, such as near the Yellowstone hotspot and Southern California fault zones. We further model the body-to-surface wave scattering using finite-difference simulations. As an example, in the Southern California Continental Borderland a simplified 2-D bathymetric and crustal model are able to predict the arrival times and amplitudes of major scatterers. The modeling also suggests a relatively low shear wave velocity in the Continental Borderland. These observation of strong body-to-surface wave scattering and waveform modeling not only helps us image sharp heterogeneities but also are useful for assessing seismic hazard, including the calibration and refinement of seismic velocity models used to locate earthquakes and simulate strong ground motions.

Scattering of Light and Surface Plasmon Polaritons from Rough Surfaces

DTIC Science & Technology

2013-06-14

Scattering of an electromagnetic wave from a slightly random dielectric surface: Yoneda peak and Brewster angle in incoherent scattering.” Waves...device applications. Thus, the negative refraction of a surface plasmon polariton was studied in two papers. In the first [1], all- angle negative... angle of incidence, measured counterclockwise from the negative x1 axis, is . The surface plasmon polariton of frequency transmitted through the

Speckle dynamics under ergodicity breaking

NASA Astrophysics Data System (ADS)

Sdobnov, Anton; Bykov, Alexander; Molodij, Guillaume; Kalchenko, Vyacheslav; Jarvinen, Topias; Popov, Alexey; Kordas, Krisztian; Meglinski, Igor

2018-04-01

Laser speckle contrast imaging (LSCI) is a well-known and versatile approach for the non-invasive visualization of flows and microcirculation localized in turbid scattering media, including biological tissues. In most conventional implementations of LSCI the ergodic regime is typically assumed valid. However, most composite turbid scattering media, especially biological tissues, are non-ergodic, containing a mixture of dynamic and static centers of light scattering. In the current study, we examined the speckle contrast in different dynamic conditions with the aim of assessing limitations in the quantitative interpretation of speckle contrast images. Based on a simple phenomenological approach, we introduced a coefficient of speckle dynamics to quantitatively assess the ratio of the dynamic part of a scattering medium to the static one. The introduced coefficient allows one to distinguish real changes in motion from the mere appearance of static components in the field of view. As examples of systems with static/dynamic transitions, thawing and heating of Intralipid samples were studied by the LSCI approach.

Scattering V-type asteroids during the giant planet instability: a step for Jupiter, a leap for basalt

NASA Astrophysics Data System (ADS)

Brasil, P. I. O.; Roig, F.; Nesvorný, D.; Carruba, V.

2017-06-01

V-type asteroids are a taxonomic class whose surface is associated with a basaltic composition. The only known source of V-type asteroids in the Main Asteroid Belt is (4) Vesta, which is located in the inner part of the Main Belt. However, many V-type asteroids cannot be dynamically linked to Vesta, in particular, those asteroids located in the middle and outer parts of the Main Belt. Previous works have failed to find mechanisms to transport V-type asteroids from the inner to the middle and outer belts. In this work, we propose a dynamical mechanism that could have acted on primordial asteroid families. We consider a model of the giant planet migration known as the jumping Jupiter model with five planets. Our study is focused on the period of 10 Myr that encompasses the instability phase of the giant planets. We show that, for different hypothetical Vesta-like paleo-families in the inner belt, the perturbations caused by the ice giant that is scattered into the asteroid belt before being ejected from the Solar system are able to scatter V-type asteroids to the middle and outer belts. Based on the orbital distribution of V-type candidates identified from the Sloan Digital Sky Survey and the VISTA Survey colours, we show that this mechanism is efficient enough provided that the hypothetical paleo-family originated from a 100 to 500 km crater excavated on the surface of (4) Vesta. This mechanism is able to explain the currently observed V-type asteroids in the middle and outer belts, with the exception of (1459) Magnya.

Multi-hybrid method for investigation of EM scattering from inhomogeneous object above a dielectric rough surface

NASA Astrophysics Data System (ADS)

Li, Jie; Guo, LiXin; He, Qiong; Wei, Bing

2012-10-01

An iterative strategy combining Kirchhoff approximation^(KA) with the hybrid finite element-boundary integral (FE-BI) method is presented in this paper to study the interactions between the inhomogeneous object and the underlying rough surface. KA is applied to study scattering from underlying rough surfaces, whereas FE-BI deals with scattering from the above target. Both two methods use updated excitation sources. Huygens equivalence principle and an iterative strategy are employed to consider the multi-scattering effects. This hybrid FE-BI-KA scheme is an improved and generalized version of previous hybrid Kirchhoff approximation-method of moments (KA-MoM). This newly presented hybrid method has the following advantages: (1) the feasibility of modeling multi-scale scattering problems (large scale underlying surface and small scale target); (2) low memory requirement as in hybrid KA-MoM; (3) the ability to deal with scattering from inhomogeneous (including coated or layered) scatterers above rough surfaces. The numerical results are given to evaluate the accuracy of the multi-hybrid technique; the computing time and memory requirements consumed in specific numerical simulation of FE-BI-KA are compared with those of MoM. The convergence performance is analyzed by studying the iteration number variation caused by related parameters. Then bistatic scattering from inhomogeneous object of different configurations above dielectric Gaussian rough surface is calculated and the influences of dielectric compositions and surface roughness on the scattering pattern are discussed.

Mechanism of in situ surface polymerization of gallic acid in an environmental-inspired preparation of carboxylated core-shell magnetite nanoparticles.

PubMed

Tóth, Ildikó Y; Szekeres, Márta; Turcu, Rodica; Sáringer, Szilárd; Illés, Erzsébet; Nesztor, Dániel; Tombácz, Etelka

2014-12-30

Magnetite nanoparticles (MNPs) with biocompatible coatings are good candidates for MRI (magnetic resonance imaging) contrasting, magnetic hyperthermia treatments, and drug delivery systems. The spontaneous surface induced polymerization of dissolved organic matter on environmental mineral particles inspired us to prepare carboxylated core-shell MNPs by using a ubiquitous polyphenolic precursor. Through the adsorption and in situ surface polymerization of gallic acid (GA), a polygallate (PGA) coating is formed on the nanoparticles (PGA@MNP) with possible antioxidant capacity. The present work explores the mechanism of polymerization with the help of potentiometric acid-base titration, dynamic light scattering (for particle size and zeta potential determination), UV-vis (UV-visible light spectroscopy), FTIR-ATR (Fourier-transformed infrared spectroscopy by attenuated total reflection), and XPS (X-ray photoelectron spectroscopy) techniques. We observed the formation of ester and ether linkages between gallate monomers both in solution and in the adsorbed state. Higher polymers were formed in the course of several weeks both on the surface of nanoparticles and in the dispersion medium. The ratio of the absorbances of PGA supernatants at 400 and 600 nm (i.e., the E4/E6 ratio commonly used to characterize the degree of polymerization of humic materials) was determined to be 4.3, similar to that of humic acids. Combined XPS, dynamic light scattering, and FTIR-ATR results revealed that, prior to polymerization, the GA monomers became oxidized to poly(carboxylic acid)s due to ring opening while Fe(3+) ions reduced to Fe(2+). Our published results on the colloidal and chemical stability of PGA@MNPs are referenced thoroughly in the present work. Detailed studies on biocompatibility, antioxidant property, and biomedical applicability of the particles will be published.

Resonant inelastic x-ray scattering on iso-C{sub 2}H{sub 2}Cl{sub 2} around the chlorine K-edge: Structural and dynamical aspects

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

Kawerk, Elie, E-mail: eliekawerk@hotmail.com, E-mail: ekawerk@units.it; Sorbonne Universités, UPMC Université Paris 06, UMR 7614, Laboratoire de Chimie Physique-Matière et Rayonnement, F-75005 Paris; Laboratoire de Physique Appliquée, Faculté des Sciences II, Université Libanaise, 90656 Jdeidet el Metn, Liban

2014-10-14

We report a theoretical and experimental study of the high resolution resonant K{sub α} X-ray emission lines around the chlorine K-edge in gas phase 1,1-dichloroethylene. With the help of ab initio electronic structure calculations and cross section evaluation, we interpret the lowest lying peak in the X-ray absorption and emission spectra. The behavior of the K{sub α} emission lines with respect to frequency detuning highlights the existence of femtosecond nuclear dynamics on the dissociative Potential Energy Surface of the first K-shell core-excited state.

Light scatter on the surface of AcrySof intraocular lenses: part I. Analysis of lenses retrieved from pseudophakic postmortem human eyes.

PubMed

Yaguchi, Shigeo; Nishihara, Hitoshi; Kambhiranond, Waraporn; Stanley, Daniel; Apple, David J

2008-01-01

To investigate the cause of light scatter measured on the surface of AcrySof intraocular lenses (Alcon Laboratories, Inc., Fort Worth, TX) retrieved from pseudophakic postmortem human eyes. Ten intraocular lenses (Alcon AcrySofModel MA60BM) were retrieved postmortem and analyzed for light scatter before and after removal of surface-bound biofilms. Six of the 10 lenses exhibited light scatter that was clearly above baseline levels. In these 6 lenses, both peak and average pixel density were reduced by approximately 80% after surface cleaning. The current study demonstrates that a coating deposited in vivo on the lens surface is responsible for the light scatter observed when incident light is applied.

Nanoscale array structures suitable for surface enhanced raman scattering and methods related thereto

DOEpatents

Bond, Tiziana C.; Miles, Robin; Davidson, James C.; Liu, Gang Logan

2014-07-22

Methods for fabricating nanoscale array structures suitable for surface enhanced Raman scattering, structures thus obtained, and methods to characterize the nanoscale array structures suitable for surface enhanced Raman scattering. Nanoscale array structures may comprise nanotrees, nanorecesses and tapered nanopillars.

Nanoscale array structures suitable for surface enhanced raman scattering and methods related thereto

DOEpatents

Bond, Tiziana C.; Miles, Robin; Davidson, James C.; Liu, Gang Logan

2015-07-14

Methods for fabricating nanoscale array structures suitable for surface enhanced Raman scattering, structures thus obtained, and methods to characterize the nanoscale array structures suitable for surface enhanced Raman scattering. Nanoscale array structures may comprise nanotrees, nanorecesses and tapered nanopillars.

Nanoscale array structures suitable for surface enhanced raman scattering and methods related thereto

DOEpatents

Bond, Tiziana C; Miles, Robin; Davidson, James; Liu, Gang Logan

2015-11-03

Methods for fabricating nanoscale array structures suitable for surface enhanced Raman scattering, structures thus obtained, and methods to characterize the nanoscale array structures suitable for surface enhanced Raman scattering. Nanoscale array structures may comprise nanotrees, nanorecesses and tapered nanopillars.

Surface periodicity of Ir(110) from time-of-flight scattering and recoiling spectrometry (TOF-SARS)

NASA Astrophysics Data System (ADS)

Bu, H.; Shi, M.; Rabalais, J. W.

1991-03-01

The surface periodicity of the Ir(110) surface in both the clean reconstructed (1×3) and oxygen stabilized unreconstructed (1×1) phases have been investigated using time-of-flight scattering and recoiling spectrometry (TOF-SARS). A pulsed 4 keV Ar + ion beam is directed at a grazing incident angle to the surface and the scattered neutral plus ion flux is monitored as a function of beam exit angle and crystal azimuthal angle. It is demonstrated that either maxima or minima are obtained in the scattered flux along the low-index crystallographic directions depending on whether near-specular or off-specular scattering conditions, respectively, are used. These scattering intensity patterns as a function of crystal azimuthal angle provide a direct measure of the surface periodicity. These intensity variations are explained in terms of the Lindhard critical angle, semichannel focusing effects, and trajectory simulations.

Analytical fitting model for rough-surface BRDF.

PubMed

Renhorn, Ingmar G E; Boreman, Glenn D

2008-08-18

A physics-based model is developed for rough surface BRDF, taking into account angles of incidence and scattering, effective index, surface autocovariance, and correlation length. Shadowing is introduced on surface correlation length and reflectance. Separate terms are included for surface scatter, bulk scatter and retroreflection. Using the FindFit function in Mathematica, the functional form is fitted to BRDF measurements over a wide range of incident angles. The model has fourteen fitting parameters; once these are fixed, the model accurately describes scattering data over two orders of magnitude in BRDF without further adjustment. The resulting analytical model is convenient for numerical computations.

Surface wave scattering from sharp lateral discontinuities

NASA Astrophysics Data System (ADS)

Pollitz, Fred F.

1994-11-01

The problem of surface wave scattering is re-explored, with quasi-degenerate normal mode coupling as the starting point. For coupling among specified spheroidal and toroidal mode dispersion branches, a set of coupled wave equations is derived in the frequency domain for first-arriving Rayleigh and Love waves. The solutions to these coupled wave equations using linear perturbation theory are surface integrals over the unit sphere covering the lateral distribution of perturbations in Earth structure. For isotropic structural perturbations and surface topographic perturbations, these solutions agree with the Born scattering theory previously obtained by Snieder and Romanowicz. By transforming these surface integrals into line integrals along the boundaries of the heterogeneous regions in the case of sharp discontinuities, and by using uniformly valid Green's functions, it is possible to extend the solution to the case of multiple scattering interactions. The proposed method allows the relatively rapid calculation of exact second order scattered wavefield potentials for scattering by sharp discontinuities, and it has many advantages not realized in earlier treatments. It employs a spherical Earth geometry, uses no far field approximation, and implicitly contains backward as well as forward scattering. Comparisons of asymptotic scattering and an exact solution with single scattering and multiple scattering integral formulations show that the phase perturbation predicted by geometrical optics breaks down for scatterers less than about six wavelengths in diameter, and second-order scattering predicts well both the amplitude and phase pattern of the exact wavefield for sufficiently small scatterers, less than about three wavelengths in diameter for anomalies of a few percent.

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

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

Kolb, Brian; Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139; Zhao, Bin

2016-06-14

The applicability and accuracy of the Behler-Parrinello atomistic neural network method for fitting reactive potential energy surfaces is critically examined in three systems, H + H{sub 2} → H{sub 2} + H, H + H{sub 2}O → H{sub 2} + OH, and H + CH{sub 4} → H{sub 2} + CH{sub 3}. A pragmatic Monte Carlo method is proposed to make efficient choice of the atom-centered mapping functions. The accuracy of the potential energy surfaces is not only tested by fitting errors but also validated by direct comparison in dynamically important regions and by quantum scattering calculations. Our results suggestmore » this method is both accurate and efficient in representing multidimensional potential energy surfaces even when dissociation continua are involved.« less

Scatter metrology of photovoltaic textured surfaces

NASA Astrophysics Data System (ADS)

Stover, John C.; Hegstrom, Eric L.

2010-09-01

In recent years it has become common practice to texture many of the layered surfaces making up photovoltaic cells in order to increase light absorption and efficiency. Profilometry has been used to characterize the texture, but this is not satisfactory for in-line production systems which move surfaces too fast for that measurement. Scatterometry has been used successfully to measure roughness for many years. Its advantages include low cost, non-contact measurement and insensitivity to vibration; however, it also has some limitations. This paper presents scatter measurements made on a number of photovoltaic samples using two different scatterometers. It becomes clear that in many cases the surface roughness exceeds the optical smoothness limit (required to calculate surface statistics from scatter), but it is also clear that scatter measurement is a fast, sensitive indicator of texture and can be used to monitor whether design specifications are being met. A third key point is that there is a lot of surface dependent information available in the angular variations of the measured scatter. When the surface is inspected by integrating the scatter signal (often called a "Haze" measurement) this information is lost.

Electromagnetic Modeling, Optimization and Uncertainty Quantification for Antenna and Radar Systems Surfaces Scattering and Energy Absorption

DTIC Science & Technology

2017-03-06

design of antenna and radar systems, energy absorption and scattering by rough-surfaces. This work has lead to significant new methodologies , including...problems in the field of electromagnetic propagation and scattering, with applicability to design of antenna and radar systems, energy absorption...and scattering by rough-surfaces. This work has lead to significant new methodologies , including introduction of a certain Windowed Green Function

Single scattering solution for radiative transfer through Rayleigh and aerosol atmosphere

NASA Technical Reports Server (NTRS)

Otterman, J.

1977-01-01

A solution is presented to the radiative transfer of the solar irradiation through a turbid atmosphere, based on the single-scattering approximation, i.e., an assumption that a photon that underwent scattering either leaves the top of the atmosphere or strikes the surface. The solution depends on a special idealization of the scattering phase function of the aerosols. The equations developed are subsequently applied to analyze quantitatively the enhancement of the surface irradiation and the enhancement of the scattered radiant emittance as seen from above the atmosphere, caused by the surface reflectance and atmospheric back scattering. An order of magnitude error analysis is presented.

Modeling of scattering from ice surfaces

NASA Astrophysics Data System (ADS)

Dahlberg, Michael Ross

Theoretical research is proposed to study electromagnetic wave scattering from ice surfaces. A mathematical formulation that is more representative of the electromagnetic scattering from ice, with volume mechanisms included, and capable of handling multiple scattering effects is developed. This research is essential to advancing the field of environmental science and engineering by enabling more accurate inversion of remote sensing data. The results of this research contributed towards a more accurate representation of the scattering from ice surfaces, that is computationally more efficient and that can be applied to many remote-sensing applications.

Total internal reflection and dynamic light scattering microscopy of gels

NASA Astrophysics Data System (ADS)

Gregor, Brian F.

Two different techniques which apply optical microscopy in novel ways to the study of biological systems and materials were built and applied to several samples. The first is a system for adapting the well-known technique of dynamic light scattering (DLS) to an optical microscope. This can detect and scatter light from very small volumes, as compared to standard DLS which studies light scattering from volumes 1000x larger. The small scattering volume also allows for the observation of nonergodic dynamics in appropriate samples. Porcine gastric mucin (PGM) forms a gel at low pH which lines the epithelial cell layer and acts as a protective barrier against the acidic stomach environment. The dynamics and microscopic viscosity of PGM at different pH levels is studied using polystyrene microspheres as tracer particles. The microscopic viscosity and microrheological properties of the commercial basement membrane Matrigel are also studied with this instrument. Matrigel is frequently used to culture cells and its properties remain poorly determined. Well-characterized and purely synthetic Matrigel substitutes will need to have the correct rheological and morphological characteristics. The second instrument designed and built is a microscope which uses an interferometry technique to achieve an improvement in resolution 2.5x better in one dimension than the Abbe diffraction limit. The technique is based upon the interference of the evanescent field generated on the surface of a prism by a laser in a total internal reflection geometry. The enhanced resolution is demonstrated with fluorescent samples. Additionally. Raman imaging microscopy is demonstrated using the evanescent field in resonant and non-resonant samples, although attempts at applying the enhanced resolution technique to the Raman images were ultimately unsuccessful. Applications of this instrument include high resolution imaging of cell membranes and macroscopic structures in gels and proteins. Finally, a third section incorporating previous research on simulations of complex fluids is included. Two dimensional simulations of oil, water, and surfactant mixtures were computed with a lattice gas method. The simulated systems were randomly mixed and then the temperature was quenched to a predetermined point. Spontaneous micellization is observed for a narrow range of temperature quenches, and the overall growth rate of macroscopic structure is found to follow a Vogel-Fulcher growth law.

Surface layer protein characterization by small angle x-ray scattering and a fractal mean force concept: from protein structure to nanodisk assemblies.

PubMed

Horejs, Christine; Pum, Dietmar; Sleytr, Uwe B; Peterlik, Herwig; Jungbauer, Alois; Tscheliessnig, Rupert

2010-11-07

Surface layers (S-layers) are the most commonly observed cell surface structure of prokaryotic organisms. They are made up of proteins that spontaneously self-assemble into functional crystalline lattices in solution, on various solid surfaces, and interfaces. While classical experimental techniques failed to recover a complete structural model of an unmodified S-layer protein, small angle x-ray scattering (SAXS) provides an opportunity to study the structure of S-layer monomers in solution and of self-assembled two-dimensional sheets. For the protein under investigation we recently suggested an atomistic structural model by the use of molecular dynamics simulations. This structural model is now refined on the basis of SAXS data together with a fractal assembly approach. Here we show that a nondiluted critical system of proteins, which crystallize into monomolecular structures, might be analyzed by SAXS if protein-protein interactions are taken into account by relating a fractal local density distribution to a fractal local mean potential, which has to fulfill the Poisson equation. The present work demonstrates an important step into the elucidation of the structure of S-layers and offers a tool to analyze the structure of self-assembling systems in solution by means of SAXS and computer simulations.

Surface layer protein characterization by small angle x-ray scattering and a fractal mean force concept: From protein structure to nanodisk assemblies

NASA Astrophysics Data System (ADS)

Horejs, Christine; Pum, Dietmar; Sleytr, Uwe B.; Peterlik, Herwig; Jungbauer, Alois; Tscheliessnig, Rupert

2010-11-01

Surface layers (S-layers) are the most commonly observed cell surface structure of prokaryotic organisms. They are made up of proteins that spontaneously self-assemble into functional crystalline lattices in solution, on various solid surfaces, and interfaces. While classical experimental techniques failed to recover a complete structural model of an unmodified S-layer protein, small angle x-ray scattering (SAXS) provides an opportunity to study the structure of S-layer monomers in solution and of self-assembled two-dimensional sheets. For the protein under investigation we recently suggested an atomistic structural model by the use of molecular dynamics simulations. This structural model is now refined on the basis of SAXS data together with a fractal assembly approach. Here we show that a nondiluted critical system of proteins, which crystallize into monomolecular structures, might be analyzed by SAXS if protein-protein interactions are taken into account by relating a fractal local density distribution to a fractal local mean potential, which has to fulfill the Poisson equation. The present work demonstrates an important step into the elucidation of the structure of S-layers and offers a tool to analyze the structure of self-assembling systems in solution by means of SAXS and computer simulations.

Surface layer protein characterization by small angle x-ray scattering and a fractal mean force concept: From protein structure to nanodisk assemblies

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

Horejs, Christine; Pum, Dietmar; Sleytr, Uwe B.

2010-11-07

Surface layers (S-layers) are the most commonly observed cell surface structure of prokaryotic organisms. They are made up of proteins that spontaneously self-assemble into functional crystalline lattices in solution, on various solid surfaces, and interfaces. While classical experimental techniques failed to recover a complete structural model of an unmodified S-layer protein, small angle x-ray scattering (SAXS) provides an opportunity to study the structure of S-layer monomers in solution and of self-assembled two-dimensional sheets. For the protein under investigation we recently suggested an atomistic structural model by the use of molecular dynamics simulations. This structural model is now refined on themore » basis of SAXS data together with a fractal assembly approach. Here we show that a nondiluted critical system of proteins, which crystallize into monomolecular structures, might be analyzed by SAXS if protein-protein interactions are taken into account by relating a fractal local density distribution to a fractal local mean potential, which has to fulfill the Poisson equation. The present work demonstrates an important step into the elucidation of the structure of S-layers and offers a tool to analyze the structure of self-assembling systems in solution by means of SAXS and computer simulations.« less

Accurate in situ measurement of complex refractive index and particle size in intralipid emulsions

NASA Astrophysics Data System (ADS)

Dong, Miao L.; Goyal, Kashika G.; Worth, Bradley W.; Makkar, Sorab S.; Calhoun, William R.; Bali, Lalit M.; Bali, Samir

2013-08-01

A first accurate measurement of the complex refractive index in an intralipid emulsion is demonstrated, and thereby the average scatterer particle size using standard Mie scattering calculations is extracted. Our method is based on measurement and modeling of the reflectance of a divergent laser beam from the sample surface. In the absence of any definitive reference data for the complex refractive index or particle size in highly turbid intralipid emulsions, we base our claim of accuracy on the fact that our work offers several critically important advantages over previously reported attempts. First, our measurements are in situ in the sense that they do not require any sample dilution, thus eliminating dilution errors. Second, our theoretical model does not employ any fitting parameters other than the two quantities we seek to determine, i.e., the real and imaginary parts of the refractive index, thus eliminating ambiguities arising from multiple extraneous fitting parameters. Third, we fit the entire reflectance-versus-incident-angle data curve instead of focusing on only the critical angle region, which is just a small subset of the data. Finally, despite our use of highly scattering opaque samples, our experiment uniquely satisfies a key assumption behind the Mie scattering formalism, namely, no multiple scattering occurs. Further proof of our method's validity is given by the fact that our measured particle size finds good agreement with the value obtained by dynamic light scattering.

Accurate in situ measurement of complex refractive index and particle size in intralipid emulsions.

PubMed

Dong, Miao L; Goyal, Kashika G; Worth, Bradley W; Makkar, Sorab S; Calhoun, William R; Bali, Lalit M; Bali, Samir

2013-08-01

A first accurate measurement of the complex refractive index in an intralipid emulsion is demonstrated, and thereby the average scatterer particle size using standard Mie scattering calculations is extracted. Our method is based on measurement and modeling of the reflectance of a divergent laser beam from the sample surface. In the absence of any definitive reference data for the complex refractive index or particle size in highly turbid intralipid emulsions, we base our claim of accuracy on the fact that our work offers several critically important advantages over previously reported attempts. First, our measurements are in situ in the sense that they do not require any sample dilution, thus eliminating dilution errors. Second, our theoretical model does not employ any fitting parameters other than the two quantities we seek to determine, i.e., the real and imaginary parts of the refractive index, thus eliminating ambiguities arising from multiple extraneous fitting parameters. Third, we fit the entire reflectance-versus-incident-angle data curve instead of focusing on only the critical angle region, which is just a small subset of the data. Finally, despite our use of highly scattering opaque samples, our experiment uniquely satisfies a key assumption behind the Mie scattering formalism, namely, no multiple scattering occurs. Further proof of our method's validity is given by the fact that our measured particle size finds good agreement with the value obtained by dynamic light scattering.

Effect of atmosphere on the surface tension and viscosity of molten LiNbO 3 measured using the surface laser-light scattering method

NASA Astrophysics Data System (ADS)

Nagasaka, Yuji; Kobayashi, Yusuke

2007-09-01

The surface tension and the viscosity of molten LiNbO 3 (LN) having the congruent composition have been measured simultaneously in a temperature range from 1537 to 1756 K under argon gas and dry-air atmospheres. The present measurement technique involves surface laser-light scattering (SLLS) that detects nanometer-order-amplitude surface waves usually regarded as ripplons excited by thermal fluctuations. This technique's non-invasive nature allows it to avoid the experimental difficulties of conventional techniques resulting from the insertion of an actuator in the melt. The results of surface tension measurement obtained under a dry-air atmosphere are about 5% smaller than those obtained under an argon atmosphere near the melting temperature, and the temperature dependence of the surface tension under a dry-air atmosphere is twice that under an argon atmosphere. The uncertainty of surface tension measurement is estimated to be ±2.6% under argon and ±1.9% under dry air. The temperature dependence of viscosity can be well correlated with the results of Arrhenius-type equations without any anomalous behavior near the melting point. The viscosities obtained under a dry-air atmosphere were slightly smaller than those obtained under an argon atmosphere. The uncertainty of viscosity measurement is estimated to be ±11.1% for argon and ±14.3% for dry air. Moreover, we observed the real-time dynamic behavior of the surface tension and the viscosity of molten LN in response to argon and dry-air atmospheres.

Characterization of Nanoparticle Aggregation in Biologically Relevant Fluids

NASA Astrophysics Data System (ADS)

McEnnis, Kathleen; Lahann, Joerg

Nanoparticles (NPs) are often studied as drug delivery vehicles, but little is known about their behavior in blood once injected into animal models. If the NPs aggregate in blood, they will be shunted to the liver or spleen instead of reaching the intended target. The use of animals for these experiments is costly and raises ethical questions. Typically dynamic light scattering (DLS) is used to analyze aggregation behavior, but DLS cannot be used because the components of blood also scatter light. As an alternative, a method of analyzing NPs in biologically relevant fluids such as blood plasma has been developed using nanoparticle tracking analysis (NTA) with fluorescent filters. In this work, NTA was used to analyze the aggregation behavior of fluorescent polystyrene NPs with different surface modifications in blood plasma. It was expected that different surface chemistries on the particles will change the aggregation behavior. The effect of the surface modifications was investigated by quantifying the percentage of NPs in aggregates after addition to blood plasma. The use of this characterization method will allow for better understanding of particle behavior in the body, and potential problems, specifically aggregation, can be addressed before investing in in vivo studies.

Applications of high-frequency radar

NASA Astrophysics Data System (ADS)

Headrick, J. M.; Thomason, J. F.

1998-07-01

Efforts to extend radar range by an order of magnitude with use of the ionosphere as a virtual mirror started after the end of World War II. A number of HF radar programs were pursued, with long-range nuclear burst and missile launch detection demonstrated by 1956. Successful east coast radar aircraft detect and track tests extending across the Atlantic were conducted by 1961. The major obstacles to success, the large target-to-clutter ratio and low signal-to-noise ratio, were overcome with matched filter Doppler processing. To search the areas that a 2000 nautical mile (3700 km) radar can reach, very complex and high dynamic range processing is required. The spectacular advances in digital processing technology have made truly wide-area surveillance possible. Use of the surface attached wave over the oceans can enable HF radar to obtain modest extension of range beyond the horizon. The decameter wavelengths used by both skywave and surface wave radars require large physical antenna apertures, but they have unique capabilities for air and surface targets, many of which are of resonant scattering dimensions. Resonant scattering from the ocean permits sea state and direction estimation. Military and commercial applications of HF radar are in their infancy.

Diode‐based transmission detector for IMRT delivery monitoring: a validation study

PubMed Central

Li, Taoran; Wu, Q. Jackie; Matzen, Thomas; Yin, Fang‐Fang

2016-01-01

The purpose of this work was to evaluate the potential of a new transmission detector for real‐time quality assurance of dynamic‐MLC‐based radiotherapy. The accuracy of detecting dose variation and static/dynamic MLC position deviations was measured, as well as the impact of the device on the radiation field (surface dose, transmission). Measured dose variations agreed with the known variations within 0.3%. The measurement of static and dynamic MLC position deviations matched the known deviations with high accuracy (0.7–1.2 mm). The absorption of the device was minimal (∼ 1%). The increased surface dose was small (1%–9%) but, when added to existing collimator scatter effects could become significant at large field sizes (≥30×30 cm2). Overall the accuracy and speed of the device show good potential for real‐time quality assurance. PACS number(s): 87.55.Qr PMID:27685115

Grazing-incidence X-ray diffraction from a crystal with subsurface defects

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

Gaevskii, A. Yu., E-mail: transilv@mail.ru; Golentus, I. E.

2015-03-15

The diffraction of X rays incident on a crystal surface under grazing angles under conditions of total external reflection has been investigated. An approach is proposed in which exact solutions to the dynamic problem of grazing-incidence diffraction in an ideal crystal are used as initial functions to calculate the diffuse component of diffraction in a crystal with defects. The diffuse component of diffraction is calculated for a crystal with surface defects of a dilatation-center type. Exact formulas of the continuum theory which take into account the mirror-image forces are used for defect-induced atomic displacements. Scattering intensity maps near Bragg peaksmore » are constructed for different scan modes, and the conditions for detecting primarily the diffuse component are determined. The results of dynamic calculations of grazing-incidence diffraction in defect-containing crystals are compared with calculations in the kinematic approximation.« less

A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(2S) + NaH+(X2Σ+) → Na+(1S) + H2(X1Σg+) reaction

NASA Astrophysics Data System (ADS)

Yuan, Meiling; Li, Wentao; Yuan, Jiuchuang

2018-05-01

A new global potential energy surface (PES) of the NaH2+ system is constructed by fitting 27,621 ab initio energy points with the neural network method. The root mean square error of the new PES is only 4.1609 × 10-4 eV. Based on the new PES, dynamical calculations have been performed using the time-dependent quantum wave packet method. These results are then compared with the H(2S) + LiH+(X2Σ+) → Li+(1S) + H2(X1Σg+) reaction. The direct abstract mechanism is found to play an important role in the reaction because only forward scattering signals on the differential cross section results for all calculated collision energies.

Observation of Wood's anomalies on surface gravity waves propagating on a channel.

PubMed

Schmessane, Andrea

2016-09-01

I report on experiments demonstrating the appearance of Wood's anomalies in surface gravity waves propagating along a channel with a submerged obstacle. Space-time measurements of surface gravity waves allow one to compute the stationary complex field of the wave and the amplitude growth of localized and propagative modes over all the entire channel, including the scattering region. This allows one to access the near and far field dynamics, which constitute a new and complementary way of observation of mode resonances of the incoming wave displaying Wood's anomalies. Transmission coefficient, dispersion relations and normalized wave energy of the incoming wave and the excited mode are measured and found to be in good agreement with theoretical predictions.

Anisotropic light scattering of individual sickle red blood cells.

PubMed

Kim, Youngchan; Higgins, John M; Dasari, Ramachandra R; Suresh, Subra; Park, YongKeun

2012-04-01

We present the anisotropic light scattering of individual red blood cells (RBCs) from a patient with sickle cell disease (SCD). To measure light scattering spectra along two independent axes of elongated-shaped sickle RBCs with arbitrary orientation, we introduce the anisotropic Fourier transform light scattering (aFTLS) technique and measured both the static and dynamic anisotropic light scattering. We observed strong anisotropy in light scattering patterns of elongated-shaped sickle RBCs along its major axes using static aFTLS. Dynamic aFTLS analysis reveals the significantly altered biophysical properties in individual sickle RBCs. These results provide evidence that effective viscosity and elasticity of sickle RBCs are significantly different from those of the healthy RBCs.

Important role of projectile excitation in 16O+60Ni and 16O+27Al scattering at intermediate energies

NASA Astrophysics Data System (ADS)

Zagatto, V. A. B.; Cappuzzello, F.; Lubian, J.; Cavallaro, M.; Linares, R.; Carbone, D.; Agodi, C.; Foti, A.; Tudisco, S.; Wang, J. S.; Oliveira, J. R. B.; Hussein, M. S.

2018-05-01

The elastic scattering angular distribution of the 16O+60Ni system at 260 MeV was measured in the range of the Rutherford cross section down to seven orders of magnitude. The cross sections of the lowest 2+ and 3- inelastic states of the target were also measured over several orders of magnitude. Coupled-channel (CC) calculations were performed and are shown to be compatible with the whole set of data only when including the excitation of the projectile and when the deformations of the imaginary part of the nuclear optical potential are taken into account. Similar results were obtained when the procedure is applied to the existing data on 16O+27Al elastic and inelastic scattering at 100 and 280 MeV. An analysis in terms of dynamical polarization potentials (DPP) indicates the major role of coupled-channel effects in the overlapping surface region of the colliding nuclei.

Non-parametric wall model and methods of identifying boundary conditions for moments in gas flow equations

NASA Astrophysics Data System (ADS)

Liao, Meng; To, Quy-Dong; Léonard, Céline; Monchiet, Vincent

2018-03-01

In this paper, we use the molecular dynamics simulation method to study gas-wall boundary conditions. Discrete scattering information of gas molecules at the wall surface is obtained from collision simulations. The collision data can be used to identify the accommodation coefficients for parametric wall models such as Maxwell and Cercignani-Lampis scattering kernels. Since these scattering kernels are based on a limited number of accommodation coefficients, we adopt non-parametric statistical methods to construct the kernel to overcome these issues. Different from parametric kernels, the non-parametric kernels require no parameter (i.e. accommodation coefficients) and no predefined distribution. We also propose approaches to derive directly the Navier friction and Kapitza thermal resistance coefficients as well as other interface coefficients associated with moment equations from the non-parametric kernels. The methods are applied successfully to systems composed of CH4 or CO2 and graphite, which are of interest to the petroleum industry.

Multiple light scattering in metallic ejecta produced under intense shockwave compression.

PubMed

Franzkowiak, J-E; Mercier, P; Prudhomme, G; Berthe, L

2018-04-10

A roughened metallic plate, subjected to intense shock wave compression, gives rise to an expanding ejecta particle cloud. Photonic Doppler velocimetry (PDV), a fiber-based heterodyne velocimeter, is often used to track ejecta velocities in dynamic compression experiments and on nanosecond time scales. Shortly after shock breakout at the metal-vacuum interface, a particular feature observed in many experiments in the velocity spectrograms is what appear to be slow-moving ejecta, below the free-surface velocity. Using Doppler Monte Carlo simulations incorporating the transport of polarization in the ejecta, we show that this feature is likely to be explained by the multiple scattering of light, rather than by possible collisions among particles, slowing down the ejecta. As the cloud expands in a vacuum, the contribution of multiple scattering decreases due to the limited field of view of the pigtailed collimator used to probe the ejecta, showing that the whole geometry of the system must be taken into account in the calculations to interpret and predict PDV measurements.

A Reduced-Order Model for Evaluating the Dynamic Response of Multilayer Plates to Impulsive Loads

DTIC Science & Technology

2016-04-12

01-0307 4UNCLASSIFIED: Distribution Statement A. Approved for public release; distribution is unlimited SAE INTERNATIONAL Based on the concepts of...Apply double Fourier Transform on the wave equations: 2� 2 + 2 � = 0 ; 2� 2 + 2 � = 0 Where ...into 2x2 matrices, and the source vector 0 ≠ 0 if loads apply on top surface. • Construct a 4Nx4N global scattering matrix for entire

Testing Microgravity Flight Hardware Concepts on the NASA KC-135

NASA Technical Reports Server (NTRS)

Motil, Susan M.; Harrivel, Angela R.; Zimmerli, Gregory A.

2001-01-01

This paper provides an overview of utilizing the NASA KC-135 Reduced Gravity Aircraft for the Foam Optics and Mechanics (FOAM) microgravity flight project. The FOAM science requirements are summarized, and the KC-135 test-rig used to test hardware concepts designed to meet the requirements are described. Preliminary results regarding foam dispensing, foam/surface slip tests, and dynamic light scattering data are discussed in support of the flight hardware development for the FOAM experiment.

NEW APPROACHES: Demonstration of a dancing interference fringe

NASA Astrophysics Data System (ADS)

Kagawa, K.; Yamanaka, H.; Yokoi, S.; Hattori, H.

1997-11-01

A unique and amusing piece of laser art is proposed for use in physics education. It is shown that a dynamic and beautiful interference fringe can be produced when a He - Ne laser beam illuminates a droplet, which is called Brandy's tear, on a glass surface. This interference fringe can be explained in terms of the interference of multiple spherical waves scattered by the droplet. This kind of demonstration experiment is very helpful for exciting students' curiosity.

Progress Report, Grant AFOSR-79-0134, January 1, 1983 - September 30, 1983,

DTIC Science & Technology

1983-09-30

Arrow’s model of optimal pricing, use and R. E. Caflisch exploration of undertain natural resources J. B. Keller Sub: Econometrica 65. R. E. Caflisch...E. Caflisch The fluid-dynamic limit of a model Boltzmann equation in the presence of a shock Pub: Institute National de Recherche en Informatique et...Reflection, scattering and absorption of acoustic J. B. Keller waves by rough surfaces Acc: J. Acoust . Soc. Am. 84. M. I. Weinstein Global existence

A comparison between active and passive sensing of soil moisture from vegetated terrains

NASA Technical Reports Server (NTRS)

Fung, A. K.; Eom, H. J.

1985-01-01

A comparison between active and passive sensing of soil moisture over vegetated areas is studied via scattering models. In active sensing three contributing terms to radar backscattering can be identified: (1) the ground surface scatter term; (2) the volume scatter term representing scattering from the vegetation layer; and (3) the surface volume scatter term accounting for scattering from both surface and volume. In emission three sources of contribution can also be identified: (1) surface emission; (2) upward volume emission from the vegetation layer; and (3) downward volume emission scattered upward by the ground surface. As ground moisture increases, terms (1) and (3) increase due to increase in permittivity in the active case. However, in passive sensing, term (1) decreases but term (3) increases for the same reason. This self compensating effect produces a loss in sensitivity to change in ground moisture. Furthermore, emission from vegetation may be larger than that from the ground. Hence, the presence of vegetation layer causes a much greater loss of sensitivity to passive than active sensing of soil moisture.

A comparison between active and passive sensing of soil moisture from vegetated terrains

NASA Technical Reports Server (NTRS)

Fung, A. K.; Eom, H. J.

1984-01-01

A comparison between active and passive sensing of soil moisture over vegetated areas is studied via scattering models. In active sensing three contributing terms to radar backscattering can be identified: (1) the ground surface scatter term; (2) the volume scatter term representing scattering from the vegetation layer; and (3) the surface volume scatter term accounting for scattering from both surface and volume. In emission three sources of contribution can also be identified: (1) surface emission; (2) upward volume emission from the vegetation layer; and (3) downward volume emission scattered upward by the ground surface. As ground moisture increases, terms (1) and (3) increase due to increase in permittivity in the active case. However, in passive sensing, term (1) decreases but term (3) increases for the same reason. This self conpensating effect produces a loss in sensitivity to change in ground moisture. Furthermore, emission from vegetation may be larger than that from the ground. Hence, the presence of vegetation layer causes a much greater loss of sensitivity to passive than active sensing of soil moisture.

Experimental investigation of particle surface interactions for turbomachinery application

NASA Astrophysics Data System (ADS)

Hamed, A.; Tabakoff, W.

This paper describes an experimental investigation to determine the particle restitution characteristics after impacting solid targets in a particulate flow wind tunnel. The tests simulate the two phase flow conditions encountered in turbomachinery operating in particle laden flow environments. Both incoming and rebounding velocities are measured using a three color Argon Ion laser in backward scattered mode through a window in the tunnel section containing the impact target. The experimental results are presented for ash particles impinging on RENE 41 targets at different impact conditions. The presented results are applicable to particle dynamics simulations in gas turbine engines and to the prediction of the associated blade surface erosion.

Application of small-angle neutron scattering to the study of forces between magnetically chained monodisperse ferrofluid emulsion droplets

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

Jain, Dr Nirmesh; Liu, Dr C K; Hawkett, Dr B. S.

2014-01-01

The optical magnetic chaining technique (MCT) developed by Leal-Calderon, Bibette and co-workers in the 1990 s allows precise measurements of force profiles between droplets in monodisperse ferrofluid emulsions. However, the method lacks an in-situ determination of droplet size and therefore requires the combination of separately acquired measurements of droplet chain periodicity versus an applied magnetic field from optical Bragg scattering and droplet diameter inferred from dynamic light scattering (DLS) to recover surface force-distance profiles between the colloidal particles. Compound refractive lens (CRL) focussed small-angle scattering (SANS) MCT should result in more consistent measurements of droplet size (form factor measurements inmore » the absence of field) and droplet chaining period (from structure factor peaks when the magnetic field is applied); and, with access to shorter length scales, extend force measurements to closer approaches than possible by optical measurements. We report on CRL-SANS measurements of monodisperse ferrofluid emulsion droplets aligned in straight chains by an applied field perpendicular to the incident beam direction. Analysis of the scattering from the closely spaced droplets required algorithms that carefully treated resolution and its effect on mean scattering vector magnitudes in order to determine droplet size and chain periods to sufficient accuracy. At lower applied fields scattering patterns indicate structural correlations transverse to the magnetic field direction due to the formation of intermediate structures in early chain growth.« less

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

Shenoy, G. K.; Rohlsberger, R.; X-Ray Science Division

From the beginning of its discovery the Moessbauer effect has continued to be one of the most powerful tools with broad applications in diverse areas of science and technology. With the advent of synchrotron radiation sources such as the Advanced Photon Source (APS), the European Synchrotron Radiation Facility (ESRF) and the Super Photon Ring-8 (SPring-8), the tool has enlarged its scope and delivered new capabilities. The popular techniques most generally used in the field of materials physics, chemical physics, geoscience, and biology are hyperfine spectroscopy via elastic nuclear forward scattering (NFS), vibrational spectroscopy via nuclear inelastic scattering (NRIXS), and, tomore » a lesser extent, diffusional dynamics from quasielastic nuclear forward scattering (QNFS). As we look ahead, new storage rings with enhanced brilliance such as PETRA-III under construction at DESY, Hamburg, and PEP-III in its early design stage at SLAC, Stanford, will provide new and unique science opportunities. In the next two decades, x-ray free-electron lasers (XFELs), based both on self-amplified spontaneous emission (SASE-XFELs) and a seed (SXFELs), with unique time structure, coherence and a five to six orders higher average brilliance will truly revolutionize nuclear resonance applications in a major way. This overview is intended to briefly address the unique radiation characteristics of new sources on the horizon and to provide a glimpse of scientific prospects and dreams in the nuclear resonance field from the new radiation sources. We anticipate an expanded nuclear resonance research activity with applications such as spin and phonon mapping of a single nanostructure and their assemblies, interfaces, and surfaces; spin dynamics; nonequilibrium dynamics; photochemical reactions; excited-state spectroscopy; and nonlinear phenomena.« less

Relationship between pore size and reversible and irreversible immobilization of ionic liquid electrolytes in porous carbon under applied electric potential

DOE PAGES

Mahurin, Shannon M.; Mamontov, Eugene; Thompson, Matthew W.; ...

2016-10-04

Transport of electrolytes in nanoporous carbon-based electrodes largely defines the function and performance of energy storage devices. Here, using molecular dynamics simulation and quasielastic neutron scattering, we investigate the microscopic dynamics of a prototypical ionic liquid electrolyte, [emim][Tf 2N], under applied electric potential in carbon materials with 6.7 nm and 1.5 nm pores. The simulations demonstrate the formation of dense layers of counter-ions near the charged surfaces, which is reversible when the polarity is reversed. In the experiment, the ions immobilized near the surface manifest themselves in the elastic scattering signal. The experimentally observed ion immobilization near the wall ismore » fully reversible as a function of the applied electric potential in the 6.7 nm, but not in the 1.5 nm nanopores. In the latter case, remarkably, the first application of the electric potential leads to apparently irreversible immobilization of cations or anions, depending on the polarity, near the carbon pore walls. This unexpectedly demonstrates that in carbon electrode materials with the small pores, which are optimal for energy storage applications, the polarity of the electrical potential applied for the first time after the introduction of an ionic liquid electrolyte may define the decoration of the small pore walls with ions for prolonged periods of time and possibly for the lifetime of the electrode.« less

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

NASA Astrophysics Data System (ADS)

Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán; Mason, Philip E.; Baxová, Katarina; Fischer, Henry E.; Schmidt, Burkhard; Pluhařová, Eva; Jungwirth, Pavel

2018-06-01

We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion.

A diffuse radar scattering model from Martian surface rocks

NASA Technical Reports Server (NTRS)

Calvin, W. M.; Jakosky, B. M.; Christensen, P. R.

1987-01-01

Remote sensing of Mars has been done with a variety of instrumentation at various wavelengths. Many of these data sets can be reconciled with a surface model of bonded fines (or duricrust) which varies widely across the surface and a surface rock distribution which varies less so. A surface rock distribution map from -60 to +60 deg latitude has been generated by Christensen. Our objective is to model the diffuse component of radar reflection based on this surface distribution of rocks. The diffuse, rather than specular, scattering is modeled because the diffuse component arises due to scattering from rocks with sizes on the order of the wavelength of the radar beam. Scattering for radio waves of 12.5 cm is then indicative of the meter scale and smaller structure of the surface. The specular term is indicative of large scale surface undulations and should not be causally related to other surface physical properties. A simplified model of diffuse scattering is described along with two rock distribution models. The results of applying the models to a planet of uniform fractional rock coverage with values ranging from 5 to 20% are discussed.

An Evaluation of the Scattering Law for Light and Heavy Water in ENDF-6 Format, Based on Experimental Data and Molecular Dynamics

NASA Astrophysics Data System (ADS)

Márquez Damián, J. I.; Granada, J. R.; Malaspina, D. C.

2014-04-01

In this work we present an evaluation in ENDF-6 format of the scattering law for light and heavy water computed using the LEAPR module of NJOY99. The models used in this evaluation are based on experimental data on light water dynamics measured by Novikov, partial structure factors obtained by Soper, and molecular dynamics calculations performed with GROMACS using a reparameterized version of the flexible SPC model by Toukan and Rahman. The models use the Egelstaff-Schofield diffusion equation for translational motion, and a continuous spectrum calculated from the velocity autocorrelation function computed with GROMACS. The scattering law for H in H2O is computed using the incoherent approximation, and the scattering law D and O in D2O are computed using the Sköld approximation for coherent scattering. The calculations show significant improvement over ENDF/B-VI and ENDF/B-VII when compared with measurements of the total cross section, differential scattering experiments and quasi-elastic neutron scattering experiments (QENS).

Visible light scatter measurements of the Advanced X-ray Astronomical Facility /AXAF/ mirror samples

NASA Technical Reports Server (NTRS)

Griner, D. B.

1981-01-01

NASA is studying the properties of mirror surfaces for X-ray telescopes, the data of which will be used to develop the telescope system for the Advanced X-ray Astronomical Facility. Visible light scatter measurements, using a computer controlled scanner, are made of various mirror samples to determine surface roughness. Total diffuse scatter is calculated using numerical integration techniques and used to estimate the rms surface roughness. The data measurements are then compared with X-ray scatter measurements of the same samples. A summary of the data generated is presented, along with graphs showing changes in scatter on samples before and after cleaning. Results show that very smooth surfaces can be polished on the common substrate materials (from 2 to 10 Angstroms), and nickel appears to give the lowest visible light scatter.

Impacts of aerosol direct effects on tropospheric ozone ...

EPA Pesticide Factsheets

Aerosol direct effects (ADE), i.e., scattering and absorption of incoming solar radiation, reduce radiation reaching the ground and the resultant photolysis attenuation can decrease O3 formation in polluted areas. One the other hand, evidence also suggests that ADE associated cooling suppresses atmospheric ventilation thereby enhancing surface-level O3. Assessment of ADE impacts is thus important for understanding emission reduction strategies that seek co-benefits associated with reductions in both particulate matter and O3 levels. This study quantifies the impacts of ADE on tropospheric ozone by using a two-way online coupled meteorology and atmospheric chemistry model, WRF-CMAQ, instrumented with process analysis methodology. Two manifestations of ADE impacts on O3 including changes in atmospheric dynamics (∆Dynamics) and changes in photolysis rates (∆Photolysis) were assessed separately through multiple scenario simulations for January and July of 2013 over China. Results suggest that ADE reduced surface daily maxima 1h O3 (DM1O3) in China by up to 39 µg m-3 1 through the combination of ∆Dynamics and ∆Photolysis in January, but enhanced surface DM1O3 by up to 4 µg m-3 in July. Increased O3 in July is largely attributed to ∆Dynamics which causes a weaker O3 sink of dry deposition and a stronger O3 source of photochemistry due to the stabilization of atmosphere. Meanwhile, surface OH is also enhanced at noon in July, though its daytime average valu

Comparison of the GHSSmooth and the Rayleigh-Rice surface scatter theories

NASA Astrophysics Data System (ADS)

Harvey, James E.; Pfisterer, Richard N.

2016-09-01

The scalar-based GHSSmooth surface scatter theory results in an expression for the BRDF in terms of the surface PSD that is very similar to that provided by the rigorous Rayleigh-Rice (RR) vector perturbation theory. However it contains correction factors for two extreme situations not shared by the RR theory: (i) large incident or scattered angles that result in some portion of the scattered radiance distribution falling outside of the unit circle in direction cosine space, and (ii) the situation where the relevant rms surface roughness, σrel, is less than the total intrinsic rms roughness of the scattering surface. Also, the RR obliquity factor has been discovered to be an approximation of the more general GHSSmooth obliquity factor due to a little-known (or long-forgotten) implicit assumption in the RR theory that the surface autocovariance length is longer than the wavelength of the scattered radiation. This assumption allowed retaining only quadratic terms and lower in the series expansion for the cosine function, and results in reducing the validity of RR predictions for scattering angles greater than 60°. This inaccurate obliquity factor in the RR theory is also the cause of a complementary unrealistic "hook" at the high spatial frequency end of the predicted surface PSD when performing the inverse scattering problem. Furthermore, if we empirically substitute the polarization reflectance, Q, from the RR expression for the scalar reflectance, R, in the GHSSmooth expression, it inherits all of the polarization capabilities of the rigorous RR vector perturbation theory.

Physically-Based Models for the Reflection, Transmission and Subsurface Scattering of Light by Smooth and Rough Surfaces, with Applications to Realistic Image Synthesis

NASA Astrophysics Data System (ADS)

He, Xiao Dong

This thesis studies light scattering processes off rough surfaces. Analytic models for reflection, transmission and subsurface scattering of light are developed. The results are applicable to realistic image generation in computer graphics. The investigation focuses on the basic issue of how light is scattered locally by general surfaces which are neither diffuse nor specular; Physical optics is employed to account for diffraction and interference which play a crucial role in the scattering of light for most surfaces. The thesis presents: (1) A new reflectance model; (2) A new transmittance model; (3) A new subsurface scattering model. All of these models are physically-based, depend on only physical parameters, apply to a wide range of materials and surface finishes and more importantly, provide a smooth transition from diffuse-like to specular reflection as the wavelength and incidence angle are increased or the surface roughness is decreased. The reflectance and transmittance models are based on the Kirchhoff Theory and the subsurface scattering model is based on Energy Transport Theory. They are valid only for surfaces with shallow slopes. The thesis shows that predicted reflectance distributions given by the reflectance model compare favorably with experiment. The thesis also investigates and implements fast ways of computing the reflectance and transmittance models. Furthermore, the thesis demonstrates that a high level of realistic image generation can be achieved due to the physically -correct treatment of the scattering processes by the reflectance model.

Direct observation of forward-scattering oscillations in the H+HD→H2+D reaction

NASA Astrophysics Data System (ADS)

Yuan, Daofu; Yu, Shengrui; Chen, Wentao; Sang, Jiwei; Luo, Chang; Wang, Tao; Xu, Xin; Casavecchia, Piergiorgio; Wang, Xingan; Sun, Zhigang; Zhang, Dong H.; Yang, Xueming

2018-06-01

Accurate measurements of product state-resolved angular distributions are central to fundamental studies of chemical reaction dynamics. Yet, fine quantum-mechanical structures in product angular distributions of a reactive scattering process, such as the fast oscillations in the forward-scattering direction, have never been observed experimentally and the nature of these oscillations has not been fully explored. Here we report the crossed-molecular-beam experimental observation of these fast forward-scattering oscillations in the product angular distribution of the benchmark chemical reaction, H + HD → H2 + D. Clear oscillatory structures are observed for the H2(v' = 0, j' = 1, 3) product states at a collision energy of 1.35 eV, in excellent agreement with the quantum-mechanical dynamics calculations. Our analysis reveals that the oscillatory forward-scattering components are mainly contributed by the total angular momentum J around 28. The partial waves and impact parameters responsible for the forward scatterings are also determined from these observed oscillations, providing crucial dynamics information on the transient reaction process.

Light scattering from an atomic gas under conditions of quantum degeneracy

NASA Astrophysics Data System (ADS)

Porozova, V. M.; Gerasimov, L. V.; Havey, M. D.; Kupriyanov, D. V.

2018-05-01

Elastic light scattering from a macroscopic atomic sample existing in the Bose-Einstein condensate phase reveals a unique physical configuration of interacting light and matter waves. However, the joint coherent dynamics of the optical excitation induced by an incident photon is influenced by the presence of incoherent scattering channels. For a sample of sufficient length the excitation transports as a polariton wave and the propagation Green's function obeys the scattering equation which we derive. The polariton dynamics could be tracked in the outgoing channel of the scattered photon as we show via numerical solution of the scattering equation for one-dimensional geometry. The results are analyzed and compared with predictions of the conventional macroscopic Maxwell theory for light scattering from a nondegenerate atomic sample of the same density and size.

Scatter of X-rays on polished surfaces

NASA Technical Reports Server (NTRS)

Hasinger, G.

1981-01-01

In investigating the dispersion properties of telescope mirrors used in X-ray astronomy, the slight scattering characteristics of X-ray radiation by statistically rough surfaces were examined. The mathematics and geometry of scattering theory are described. The measurement test assembly is described and results of measurements on samples of plane mirrors are given. Measurement results are evaluated. The direct beam, the convolution of the direct beam and the scattering halo, curve fitting by the method of least squares, various autocorrelation functions, results of the fitting procedure for small scattering, and deviations in the kernel of the scattering distribution are presented. A procedure for quality testing of mirror systems through diagnosis of rough surfaces is described.

Structural characterization of casein micelles: shape changes during film formation.

PubMed

Gebhardt, R; Vendrely, C; Kulozik, U

2011-11-09

The objective of this study was to determine the effect of size-fractionation by centrifugation on the film structure of casein micelles. Fractionated casein micelles in solution were asymmetrically distributed with a small distribution width as measured by dynamic light scattering. Films prepared from the size-fractionated samples showed a smooth surface in optical microscopy images and a homogeneous microstructure in atomic force micrographs. The nano- and microstructure of casein films was probed by micro-beam grazing incidence small angle x-ray scattering (μGISAXS). Compared to the solution measurements, the sizes determined in the film were larger and broadly distributed. The measured GISAXS patterns clearly deviate from those simulated for a sphere and suggest a deformation of the casein micelles in the film. © 2011 IOP Publishing Ltd

Microwave backscattering theory and active remote sensing of the ocean surface

NASA Technical Reports Server (NTRS)

Brown, G. S.; Miller, L. S.

1977-01-01

The status is reviewed of electromagnetic scattering theory relative to the interpretation of microwave remote sensing data acquired from spaceborne platforms over the ocean surface. Particular emphasis is given to the assumptions which are either implicit or explicit in the theory. The multiple scale scattering theory developed during this investigation is extended to non-Gaussian surface statistics. It is shown that the important statistic for the case is the probability density function of the small scale heights conditioned on the large scale slopes; this dependence may explain the anisotropic scattering measurements recently obtained with the AAFE Radscat. It is noted that present surface measurements are inadequate to verify or reject the existing scattering theories. Surface measurements are recommended for qualifying sensor data from radar altimeters and scatterometers. Additional scattering investigations are suggested for imaging type radars employing synthetically generated apertures.

Study on light scattering characterization for polishing surface of optical elements

NASA Astrophysics Data System (ADS)

Zhang, Yingge; Tian, Ailing; Wang, Chunhui; Wang, Dasen; Liu, Weiguo

2017-02-01

Based on the principle of bidirectional reflectance distribution function (BRDF), the relationship between the surface roughness and the spatial scattering distribution of the optical elements were studied. First, a series of optical components with different surface roughness was obtained by the traditional polishing processing, and measured by Talysurf CCI 3000. Secondly, the influences of different factors on the scattering characteristics were simulated and analyzed, such as different surface roughness, incident wavelength and incident angle. Finally, the experimental device was built, and the spatial distribution of scattered light was measured with the different conditions, and then the data curve variation was analyzed. It was shown that the experimental method was reliable by comparing the simulation and experimental results. Base on this to know, many studies on light scattering characteristics for optical element polishing surface can try later.

Contrast variation by dynamic nuclear polarization and time-of-flight small-angle neutron scattering. I. Application to industrial multi-component nanocomposites.

PubMed

Noda, Yohei; Koizumi, Satoshi; Masui, Tomomi; Mashita, Ryo; Kishimoto, Hiroyuki; Yamaguchi, Daisuke; Kumada, Takayuki; Takata, Shin-Ichi; Ohishi, Kazuki; Suzuki, Jun-Ichi

2016-12-01

Dynamic nuclear polarization (DNP) at low temperature (1.2 K) and high magnetic field (3.3 T) was applied to a contrast variation study in small-angle neutron scattering (SANS) focusing on industrial rubber materials. By varying the scattering contrast by DNP, time-of-flight SANS profiles were obtained at the pulsed neutron source of the Japan Proton Accelerator Research Complex (J-PARC). The concentration of a small organic molecule, (2,2,6,6-tetramethylpiperidine-1-yl)oxy (TEMPO), was carefully controlled by a doping method using vapour sorption into the rubber specimens. With the assistance of microwave irradiation (94 GHz), almost full polarization of the paramagnetic electronic spin of TEMPO was transferred to the spin state of hydrogen (protons) in the rubber materials to obtain a high proton spin polarization ( P H ). The following samples were prepared: (i) a binary mixture of styrene-butadiene random copolymer (SBR) with silica particles (SBR/SP); and (ii) a ternary mixture of SBR with silica and carbon black particles (SBR/SP/CP). For the binary mixture (SBR/SP), the intensity of SANS significantly increased or decreased while keeping its q dependence for P H = -35% or P H = 40%, respectively. The q behaviour of SANS for the SBR/SP mixture can be reproduced using the form factor of a spherical particle. The intensity at low q (∼0.01 Å -1 ) varied as a quadratic function of P H and indicated a minimum value at P H = 30%, which can be explained by the scattering contrast between SP and SBR. The scattering intensity at high q (∼0.3 Å -1 ) decreased with increasing P H , which is attributed to the incoherent scattering from hydrogen. For the ternary mixture (SBR/SP/CP), the q behaviour of SANS was varied by changing P H . At P H = -35%, the scattering maxima originating from the form factor of SP prevailed, whereas at P H = 29% and P H = 38%, the scattering maxima disappeared. After decomposition of the total SANS according to inverse matrix calculations, the partial scattering functions were obtained. The partial scattering function obtained for SP was well reproduced by a spherical form factor and matched the SANS profile for the SBR/SP mixture. The partial scattering function for CP exhibited surface fractal behaviour according to q -3.6 , which is consistent with the results for the SBR/CP mixture.

Contrast variation by dynamic nuclear polarization and time-of-flight small-angle neutron scattering. I. Application to industrial multi-component nanocomposites1

PubMed Central

Noda, Yohei; Koizumi, Satoshi; Masui, Tomomi; Mashita, Ryo; Kishimoto, Hiroyuki; Yamaguchi, Daisuke; Kumada, Takayuki; Takata, Shin-ichi; Ohishi, Kazuki; Suzuki, Jun-ichi

2016-01-01

Dynamic nuclear polarization (DNP) at low temperature (1.2 K) and high magnetic field (3.3 T) was applied to a contrast variation study in small-angle neutron scattering (SANS) focusing on industrial rubber materials. By varying the scattering contrast by DNP, time-of-flight SANS profiles were obtained at the pulsed neutron source of the Japan Proton Accelerator Research Complex (J-PARC). The concentration of a small organic molecule, (2,2,6,6-tetramethylpiperidine-1-yl)oxy (TEMPO), was carefully controlled by a doping method using vapour sorption into the rubber specimens. With the assistance of microwave irradiation (94 GHz), almost full polarization of the paramagnetic electronic spin of TEMPO was transferred to the spin state of hydrogen (protons) in the rubber materials to obtain a high proton spin polarization (P H). The following samples were prepared: (i) a binary mixture of styrene–butadiene random copolymer (SBR) with silica particles (SBR/SP); and (ii) a ternary mixture of SBR with silica and carbon black particles (SBR/SP/CP). For the binary mixture (SBR/SP), the intensity of SANS significantly increased or decreased while keeping its q dependence for P H = −35% or P H = 40%, respectively. The q behaviour of SANS for the SBR/SP mixture can be reproduced using the form factor of a spherical particle. The intensity at low q (∼0.01 Å−1) varied as a quadratic function of P H and indicated a minimum value at P H = 30%, which can be explained by the scattering contrast between SP and SBR. The scattering intensity at high q (∼0.3 Å−1) decreased with increasing P H, which is attributed to the incoherent scattering from hydrogen. For the ternary mixture (SBR/SP/CP), the q behaviour of SANS was varied by changing P H. At P H = −35%, the scattering maxima originating from the form factor of SP prevailed, whereas at P H = 29% and P H = 38%, the scattering maxima disappeared. After decomposition of the total SANS according to inverse matrix calculations, the partial scattering functions were obtained. The partial scattering function obtained for SP was well reproduced by a spherical form factor and matched the SANS profile for the SBR/SP mixture. The partial scattering function for CP exhibited surface fractal behaviour according to q −3.6, which is consistent with the results for the SBR/CP mixture. PMID:27980510

The SASS scattering coefficient algorithm. [Seasat-A Satellite Scatterometer

NASA Technical Reports Server (NTRS)

Bracalente, E. M.; Grantham, W. L.; Boggs, D. H.; Sweet, J. L.

1980-01-01

This paper describes the algorithms used to convert engineering unit data obtained from the Seasat-A satellite scatterometer (SASS) to radar scattering coefficients and associated supporting parameters. A description is given of the instrument receiver and related processing used by the scatterometer to measure signal power backscattered from the earth's surface. The applicable radar equation used for determining scattering coefficient is derived. Sample results of SASS data processed through current algorithm development facility (ADF) scattering coefficient algorithms are presented which include scattering coefficient values for both water and land surfaces. Scattering coefficient signatures for these two surface types are seen to have distinctly different characteristics. Scattering coefficient measurements of the Amazon rain forest indicate the usefulness of this type of data as a stable calibration reference target.

Structure and collective dynamics of hydrated anti-freeze protein type III from 180 K to 298 K by X-ray diffraction and inelastic X-ray scattering

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

Yoshida, Koji; Baron, Alfred Q. R.; Uchiyama, Hiroshi

We investigated hydrated antifreeze protein type III (AFP III) powder with a hydration level h (=mass of water/mass of protein) of 0.4 in the temperature range between 180 K and 298 K using X-ray diffraction and inelastic X-ray scattering (IXS). The X-ray diffraction data showed smooth, largely monotonic changes between 180 K and 298 K without freezing water. Meanwhile, the collective dynamics observed by IXS showed a strong change in the sound velocity at 180 K, after being largely temperature independent at higher temperatures (298–220 K). We interpret this change in terms of the dynamic transition previously discussed using othermore » probes including THz IR absorption spectroscopy and incoherent elastic and quasi-elastic neutron scattering. This finding suggests that the dynamic transition of hydrated proteins is observable on the subpicosecond time scale as well as nano- and pico-second scales, both in collective dynamics from IXS and single particle dynamics from neutron scattering. Moreover, it is most likely that the dynamic transition of hydrated AFP III is not directly correlated with its hydration structure.« less

Structure and collective dynamics of hydrated anti-freeze protein type III from 180 K to 298 K by X-ray diffraction and inelastic X-ray scattering

NASA Astrophysics Data System (ADS)

Yoshida, Koji; Baron, Alfred Q. R.; Uchiyama, Hiroshi; Tsutsui, Satoshi; Yamaguchi, Toshio

2016-04-01

We investigated hydrated antifreeze protein type III (AFP III) powder with a hydration level h (=mass of water/mass of protein) of 0.4 in the temperature range between 180 K and 298 K using X-ray diffraction and inelastic X-ray scattering (IXS). The X-ray diffraction data showed smooth, largely monotonic changes between 180 K and 298 K without freezing water. Meanwhile, the collective dynamics observed by IXS showed a strong change in the sound velocity at 180 K, after being largely temperature independent at higher temperatures (298-220 K). We interpret this change in terms of the dynamic transition previously discussed using other probes including THz IR absorption spectroscopy and incoherent elastic and quasi-elastic neutron scattering. This finding suggests that the dynamic transition of hydrated proteins is observable on the subpicosecond time scale as well as nano- and pico-second scales, both in collective dynamics from IXS and single particle dynamics from neutron scattering. Moreover, it is most likely that the dynamic transition of hydrated AFP III is not directly correlated with its hydration structure.

Structure and collective dynamics of hydrated anti-freeze protein type III from 180 K to 298 K by X-ray diffraction and inelastic X-ray scattering.

PubMed

Yoshida, Koji; Baron, Alfred Q R; Uchiyama, Hiroshi; Tsutsui, Satoshi; Yamaguchi, Toshio

2016-04-07

We investigated hydrated antifreeze protein type III (AFP III) powder with a hydration level h (=mass of water/mass of protein) of 0.4 in the temperature range between 180 K and 298 K using X-ray diffraction and inelastic X-ray scattering (IXS). The X-ray diffraction data showed smooth, largely monotonic changes between 180 K and 298 K without freezing water. Meanwhile, the collective dynamics observed by IXS showed a strong change in the sound velocity at 180 K, after being largely temperature independent at higher temperatures (298-220 K). We interpret this change in terms of the dynamic transition previously discussed using other probes including THz IR absorption spectroscopy and incoherent elastic and quasi-elastic neutron scattering. This finding suggests that the dynamic transition of hydrated proteins is observable on the subpicosecond time scale as well as nano- and pico-second scales, both in collective dynamics from IXS and single particle dynamics from neutron scattering. Moreover, it is most likely that the dynamic transition of hydrated AFP III is not directly correlated with its hydration structure.

Next-generation Surface Enhanced Raman Scattering (SERS) Substrates for Hazard Detection

DTIC Science & Technology

2012-09-01

Next-generation Surface Enhanced Raman Scattering (SERS) Substrates for Hazard Detection by Mikella E. Farrell, Ellen L. Holthoff and Paul M...Surface Enhanced Raman Scattering (SERS) Substrates for Hazard Detection Mikella E. Farrell, Ellen L. Holthoff and Paul M. Pellegrino Sensors and...DD-MM-YYYY) September 2012 2. REPORT TYPE Reprint 3. DATES COVERED (From - To) 4. TITLE AND SUBTITLE Next-generation Surface Enhanced Raman

On the evaluation of air mass factors for atmospheric near-ultraviolet and visible absorption spectroscopy

NASA Technical Reports Server (NTRS)

Perliski, Lori M.; Solomon, Susan

1993-01-01

The interpretation of UV-visible twilight absorption measurements of atmospheric chemical constituents is dependent on how well the optical path, or air mass factor, of light collected by the spectrometer is understood. A simple single scattering model and a Monte Carlo radiative transfer scheme have been developed to study the effects of multiple scattering, aerosol scattering, surface albedo and refraction on air mass factors for scattered light observations. At fairly short visible wavelengths (less than about 450 nm), stratospheric air mass factors are found to be relatively insensitive to multiple scattering, surface albedo and refraction, as well as aerosol scattering by background aerosols. Longer wavelengths display greater sensitivity to refraction and aerosol scattering. Tropospheric air mass factors are found to be highly dependent on aerosol scattering, surface albedo and, at long visible wavelengths (about 650 nm), refraction. Absorption measurements of NO2 and O4 are shown to support these conclusions.

Dynamics and timing of paleoglaciation on opposite flanks of the Ikh-Turgen Mountains, Central Asia

NASA Astrophysics Data System (ADS)

Blomdin, Robin; Stroeven, Arjen P.; Harbor, Jonathan M.; Gribenski, Natacha; Caffee, Marc W.; Heyman, Jakob; Rogozhina, Irina; Ivanov, Mikhail N.; Petrakov, Dmitry A.; Walther, Michael; Rudoy, Alexei N.; Zhang, Wei; Alexander, Orkhonselenge; Hättestrand, Clas; Lifton, Nathaniel A.; Jansson, Krister N.

2017-04-01

Spanning a northern sector of continental Central Asia, the Altai Mountains contains a rich record of glaciation. Still, there are few studies reconstructing the dynamics and timing of former glaciers in the region. We investigated the glacial history of two paleoglaciers, residing on opposite flanks of the Ikh-Turgen Mountains, straddling the border between Russia and Mongolia, using a combination of remote sensing, terrain analysis, field investigations and 10Be surface exposure dating. On the eastern side (Mongolia) of Ikh-Turgen, mean arithmetic exposure ages from a latero-frontal moraine indicate deglaciation during Marine Isotope Stage (MIS) 3 (45.3±2.7 ka, n=5) and MIS 2 (22.8±3.5 ka, n=4). These age constraints are consistent with other paleoclimate records from the region. Cold and wet conditions during early MIS 2 and MIS 3 likely triggered glacier expansions but the transition to a drier climate resulted in more restricted paleoglacier extents during MIS 2 than during MIS 3. Well-constrained MIS 3 glacier expansions in Central Asia are rare. We therefore speculate whether the climatic and topographic setting of the eastern flank of the Ikh-Turgen Mountains has allowed for a better preservation potential of these moraines, making them more suitable for surface exposure dating than other regions of Central Asia, or whether MIS 3 moraines occur more widespread but await to be robustly dated. Corresponding surface exposure ages, from the western side (Russia) of Ikh-Turgen, indicate a more complex story with large scatter ( 14-53 ka, n=8) making paleoclimate inference and comparison to other proxies difficult. Owing to their proximity, the paleoglaciers of Ikh-Turgen, should have responded similarly to climate forcing, yet they exhibited distinctly different behaviours. We discuss the connection between paleoglacier dynamics and style of moraine deposition and propose that differences in glacier dynamics caused differences in ice-marginal depositional environments, explaining the scatter in exposure ages on the western side. This study shows the importance of style of deposition in chronological studies of glacial landforms and demonstrates that certain moraine types can be difficult to use as paleoclimate proxies.

Soliton microdynamics of the generation of new-type nonlinear surface vibrations, dissociation, and surfing diffusion in diatomic crystals of the uranium nitride type

NASA Astrophysics Data System (ADS)

Dubovsky, O. A.; Semenov, V. A.; Orlov, A. V.; Sudarev, V. V.

2014-09-01

The microdynamics of large-amplitude nonlinear vibrations of uranium nitride diatomic lattices has been investigated using the computer simulation and neutron scattering methods at temperatures T = 600-2500°C near the thresholds of the dissociation and destruction of the reactor fuel materials. It has been found using the computer simulation that, in the spectral gap between the frequency bands of acoustic and optical phonons in crystals with an open surface, there are resonances of new-type harmonic surface vibrations and a gap-filling band of their genetic successors, i.e., nonlinear surface vibrations. Experimental measurements of the slow neutron scattering spectra of uranium nitride on the DIN-2PI neutron spectrometer have revealed resonances and bands of these surface vibrations in the spectral gap, as well as higher optical vibration overtones. It has been shown that the solitons and bisolitons initiate the formation and collapse of dynamic pores with the generation of surface vibrations at the boundaries of the cavities, evaporation of atoms and atomic clusters, formation of cracks, and destruction of the material. It has been demonstrated that the mass transfer of nitrogen in cracks and along grain boundaries can occur through the revealed microdynamics mechanism of the surfing diffusion of light nitrogen atoms at large-amplitude soliton waves propagating in the stabilizing sublattice of heavy uranium atoms and in the nitrogen sublattice.

Backscattering from a Gaussian distributed, perfectly conducting, rough surface

NASA Technical Reports Server (NTRS)

Brown, G. S.

1977-01-01

The problem of scattering by random surfaces possessing many scales of roughness is analyzed. The approach is applicable to bistatic scattering from dielectric surfaces, however, this specific analysis is restricted to backscattering from a perfectly conducting surface in order to more clearly illustrate the method. The surface is assumed to be Gaussian distributed so that the surface height can be split into large and small scale components, relative to the electromagnetic wavelength. A first order perturbation approach is employed wherein the scattering solution for the large scale structure is perturbed by the small scale diffraction effects. The scattering from the large scale structure is treated via geometrical optics techniques. The effect of the large scale surface structure is shown to be equivalent to a convolution in k-space of the height spectrum with the following: the shadowing function, a polarization and surface slope dependent function, and a Gaussian factor resulting from the unperturbed geometrical optics solution. This solution provides a continuous transition between the near normal incidence geometrical optics and wide angle Bragg scattering results.

Bone char surface modification by nano-gold coating for elemental mercury vapor removal

NASA Astrophysics Data System (ADS)

Assari, Mohamad javad; Rezaee, Abbas; Rangkooy, Hossinali

2015-07-01

The present work was done to develop a novel nanocomposite using bone char coated with nano-gold for capture of elemental mercury (Hg0) from air. The morphologies, structures, and chemical constitute of the prepared nanocomposite were evaluated by UV-VIS-NIR, dynamic light-scattering (DLS), X-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infra-red (FTIR) spectroscopy, and energy dispersive X-ray spectroscopy (EDS). The capture performance of nanocomposite was evaluated in a needle trap for mercury vapor. An on-line setup based on cold vapor atomic absorption spectrometry (CVAAS) was designed for Hg0 determination. Dynamic capacity of nanocomposite for Hg0 was shown high efficient operating capacity of 586.7 μg/g. As temperature increases, the dynamic adsorption capacity of the nanocomposite was decreased, which are characteristics of physicosorption processes. It was found that the surface modification of bone char with nano-gold has various advantages such as high operating dynamic adsorption capacity and low cost preparation. It was also demonstrated that the developed nanocomposite is suitable for on-line monitoring of Hg0. It could be applied for the laboratory and field studies.

Nanostructures and dynamics of macromolecules bound to attractive filler surfaces

NASA Astrophysics Data System (ADS)

Koga, Tad; Barkley, Deborah; Jiang, Naisheng; Endoh, Maya; Masui, Tomomi; Kishimoto, Hiroyuki; Nagao, Michihiro; Satija, Sushil; Taniguchi, Takashi

We report in-situ nanostructures and dynamics of polybutadiene (PB) chains bound to carbon black (CB) fillers (the so-called ``bound polymer layer (BPL)'') in a good solvent. The BPL on the CB fillers were extracted by solvent leaching of a CB-filled PB compound and subsequently dispersed in deuterated toluene to label the BPL for small-angle neutron scattering and neutron spin echo techniques. Intriguingly, the results demonstrate that the BPL is composed of two regions regardless of molecular weights of PB: the inner unswollen region of ~ 0.5 nm thick and outer swollen region where the polymer chains display a parabolic profile with a diffuse tail. This two-layer formation on the filler surface is similar to that reported for polymer chains adsorbed on planar substrates from melts. In addition, the results show that the dynamics of the swollen bound chains can be explained by the so-called ``breathing mode'' and is generalized with the thickness of the swollen BPL. Furthermore, we will discuss how the breathing collective dynamics is affected by the presence of polymer chains in a matrix solution. We acknowledge the financial support from NSF Grant No. CMMI-1332499.

Scattering effect of submarine hull on propeller non-cavitation noise

NASA Astrophysics Data System (ADS)

Wei, Yingsan; Shen, Yang; Jin, Shuanbao; Hu, Pengfei; Lan, Rensheng; Zhuang, Shuangjiang; Liu, Dezhi

2016-05-01

This paper investigates the non-cavitation noise caused by propeller running in the wake of submarine with the consideration of scattering effect caused by submarine's hull. The computation fluid dynamics (CFD) and acoustic analogy method are adopted to predict fluctuating pressure of propeller's blade and its underwater noise radiation in time domain, respectively. An effective iteration method which is derived in the time domain from the Helmholtz integral equation is used to solve multi-frequency waves scattering due to obstacles. Moreover, to minimize time interpolation caused numerical errors, the pressure and its derivative at the sound emission time is obtained by summation of Fourier series. It is noted that the time averaging algorithm is used to achieve a convergent result if the solution oscillated in the iteration process. Meanwhile, the developed iteration method is verified and applied to predict propeller noise scattered from submarine's hull. In accordance with analysis results, it is summarized that (1) the scattering effect of hull on pressure distribution pattern especially at the frequency higher than blade passing frequency (BPF) is proved according to the contour maps of sound pressure distribution of submarine's hull and typical detecting planes. (2) The scattering effect of the hull on the total pressure is observable in noise frequency spectrum of field points, where the maximum increment is up to 3 dB at BPF, 12.5 dB at 2BPF and 20.2 dB at 3BPF. (3) The pressure scattered from hull is negligible in near-field of propeller, since the scattering effect surrounding analyzed location of propeller on submarine's stern is significantly different from the surface ship. This work shows the importance of submarine's scattering effect in evaluating the propeller non-cavitation noise.

Analysis of microscopic parameters of surface charging in polymer caused by defocused electron beam irradiation.

PubMed

Liu, Jing; Zhang, Hai-Bo

2014-12-01

The relationship between microscopic parameters and polymer charging caused by defocused electron beam irradiation is investigated using a dynamic scattering-transport model. The dynamic charging process of an irradiated polymer using a defocused 30 keV electron beam is conducted. In this study, the space charge distribution with a 30 keV non-penetrating e-beam is negative and supported by some existing experimental data. The internal potential is negative, but relatively high near the surface, and it decreases to a maximum negative value at z=6 μm and finally tend to 0 at the bottom of film. The leakage current and the surface potential behave similarly, and the secondary electron and leakage currents follow the charging equilibrium condition. The surface potential decreases with increasing beam current density, trap concentration, capture cross section, film thickness and electron-hole recombination rate, but with decreasing electron mobility and electron energy. The total charge density increases with increasing beam current density, trap concentration, capture cross section, film thickness and electron-hole recombination rate, but with decreasing electron mobility and electron energy. This study shows a comprehensive analysis of microscopic factors of surface charging characteristics in an electron-based surface microscopy and analysis. Copyright © 2014 Elsevier Ltd. All rights reserved.

Pion-nucleon scattering: from chiral perturbation theory to Roy-Steiner equations

NASA Astrophysics Data System (ADS)

Kubis, Bastian; Hoferichter, Martin; de Elvira, Jacobo Ruiz; Meißner, Ulf-G.

2016-11-01

Ever since Weinberg's seminal predictions of the pion-nucleon scattering amplitudes at threshold, this process has been of central interest for the study of chiral dynamics involving nucleons. The scattering lengths or the pion-nucleon σ-term are fundamental quantities characterizing the explicit breaking of chiral symmetry by means of the light quark masses. On the other hand, pion-nucleon dynamics also strongly affects the long-range part of nucleon-nucleon potentials, and hence has a far-reaching impact on nuclear physics. We discuss the fruitful combination of dispersion-theoretical methods, in the form of Roy-Steiner equations, with chiral dynamics to determine pion-nucleon scattering amplitudes at low energies with high precision.*

SRS in the single molecule limit (Conference Presentation)

NASA Astrophysics Data System (ADS)

Potma, Eric O.; Crampton, Kevin T.; Fast, Alexander; Apkarian, Vartkess A.

2017-02-01

We present combined surface-enhanced stimulated Raman scattering (SE-SRS) and surface-enhanced coherent anti-Stokes Raman scattering (SE-CARS) measurements on individual plasmonic antennas dressed with bipyridyl-ethylene molecules. By carefully optimizing the conditions for performing SE-SRS experiments, we have obtained stable and reproducible molecular surface-enhanced SRS spectra from single nano-antennas. Using surface-enhanced Raman scattering (SERS) and transmission electron microscopy of the same antennas, we confirm that the observed SE-SRS signals originate from only one or a few molecules. We highlight the physics of surface enhancement in the context of coherent Raman scattering and derive sensitivity parameters under the relevant conditions. The implications of single molecule SRS measurements are discussed.

Examination of Surface Roughness on Light Scattering by Long Ice Columns by Use of a Two-Dimensional Finite-Difference Time-Domain Algorithm

NASA Technical Reports Server (NTRS)

Sun, W.; Loeb, N. G.; Videen, G.; Fu, Q.

2004-01-01

Natural particles such as ice crystals in cirrus clouds generally are not pristine but have additional micro-roughness on their surfaces. A two-dimensional finite-difference time-domain (FDTD) program with a perfectly matched layer absorbing boundary condition is developed to calculate the effect of surface roughness on light scattering by long ice columns. When we use a spatial cell size of 1/120 incident wavelength for ice circular cylinders with size parameters of 6 and 24 at wavelengths of 0.55 and 10.8 mum, respectively, the errors in the FDTD results in the extinction, scattering, and absorption efficiencies are smaller than similar to 0.5%. The errors in the FDTD results in the asymmetry factor are smaller than similar to 0.05%. The errors in the FDTD results in the phase-matrix elements are smaller than similar to 5%. By adding a pseudorandom change as great as 10% of the radius of a cylinder, we calculate the scattering properties of randomly oriented rough-surfaced ice columns. We conclude that, although the effect of small surface roughness on light scattering is negligible, the scattering phase-matrix elements change significantly for particles with large surface roughness. The roughness on the particle surface can make the conventional phase function smooth. The most significant effect of the surface roughness is the decay of polarization of the scattered light.

Coherent scattering of a spherical wave from an irregular surface. [antenna pattern effects

NASA Technical Reports Server (NTRS)

Fung, A. K.

1983-01-01

The scattering of a spherical wave from a rough surface using the Kirchhoff approximation is considered. An expression representing the measured coherent scattering coefficient is derived. It is shown that the sphericity of the wavefront and the antenna pattern can become an important factor in the interpretation of ground-based measurements. The condition under which the coherent scattering-coefficient expression reduces to that corresponding to a plane wave incidence is given. The condition under which the result reduces to the standard image solution is also derived. In general, the consideration of antenna pattern and sphericity is unimportant unless the surface-height standard deviation is small, i.e., unless the coherent scattering component is significant. An application of the derived coherent backscattering coefficient together with the existing incoherent scattering coefficient to interpret measurements from concrete and asphalt surfaces is shown.

Progress in radar snow research. [Brookings, South Dakota

NASA Technical Reports Server (NTRS)

Stiles, W. H.; Ulaby, F. T.; Fung, A. K.; Aslam, A.

1981-01-01

Multifrequency measurements of the radar backscatter from snow-covered terrain were made at several sites in Brookings, South Dakota, during the month of March of 1979. The data are used to examine the response of the scattering coefficient to the following parameters: (1) snow surface roughness, (2) snow liquid water content, and (3) snow water equivalent. The results indicate that the scattering coefficient is insensitive to snow surface roughness if the snow is drv. For wet snow, however, surface roughness can have a strong influence on the magnitude of the scattering coefficient. These observations confirm the results predicted by a theoretical model that describes the snow as a volume of Rayleig scatterers, bounded by a Gaussian random surface. In addition, empirical models were developed to relate the scattering coefficient to snow liquid water content and the dependence of the scattering coefficient on water equivalent was evaluated for both wet and dry snow conditions.

The protein corona of circulating PEGylated liposomes.

PubMed

Palchetti, Sara; Colapicchioni, Valentina; Digiacomo, Luca; Caracciolo, Giulio; Pozzi, Daniela; Capriotti, Anna Laura; La Barbera, Giorgia; Laganà, Aldo

2016-02-01

Following systemic administration, liposomes are covered by a 'corona' of proteins, and preserving the surface functionality is challenging. Coating the liposome surface with polyethylene glycol (PEG) is the most widely used anti-opsonization strategy, but it cannot fully preclude protein adsorption. To date, protein binding has been studied following in vitro incubation to predict the fate of liposomes in vivo, while dynamic incubation mimicking in vivo conditions remains largely unexplored. The main aim of this investigation was to determine whether shear stress, produced by physiologically relevant dynamic flow, could influence the liposome-protein corona. The corona of circulating PEGylated liposome was thoroughly compared with that formed by incubation in vitro. Systematic comparison in terms of size, surface charge and quantitative composition was made by dynamic light scattering, microelectrophoresis and nano-liquid chromatography tandem mass spectrometry (nanoLC-MS/MS). Size of coronas formed under static vs. dynamic incubation did not appreciably differ from each other. On the other side, the corona of circulating liposomes was more negatively charged than its static counterpart. Of note, the variety of protein species in the corona formed in a dynamic flow was significantly wider. Collectively, these results demonstrated that the corona of circulating PEGylated liposomes can be considerably different from that formed in a static fluid. This seems to be a key factor to predict the biological activity of a liposomal formulation in a physiological environment. Copyright © 2015 Elsevier B.V. All rights reserved.

Analysis of the solution structure of Thermosynechococcus elongatus photosystem I in n-dodecyl-β-d-maltoside using small-angle neutron scattering and molecular dynamics simulation

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

Le, Rosemary K.; Harris, Bradley J.; Iwuchukwu, Ifeyinwa J.

2014-05-01

Small-angle neutron scattering (SANS) and molecular dynamics (MD) simulation were used to investigate the structure of trimeric photosystem I (PSI) from Thermosynechococcus elongatus (T. elongatus) stabilized in n-dodecyl-β-d-maltoside (DDM) detergent solution. Scattering curves of detergent and protein–detergent complexes were measured at 18% D2O, the contrast match point for the detergent, and 100% D2O, allowing observation of the structures of protein/detergent complexes. It was determined that the maximum dimension of the PSI–DDM complex was consistent with the presence of a monolayer belt of detergent around the periphery of PSI. A dummy-atom reconstruction of the shape of the complex from the SANSmore » data indicates that the detergent envelope has an irregular shape around the hydrophobic periphery of the PSI trimer rather than a uniform, toroidal belt around the complex. A 50 ns MD simulation model (a DDM ring surrounding the PSI complex with extra interstitial DDM) of the PSI–DDM complex was developed for comparison with the SANS data. The results suggest that DDM undergoes additional structuring around the membrane-spanning surface of the complex instead of a simple, relatively uniform belt, as is generally assumed for studies that use detergents to solubilize membrane proteins.« less

X-Ray Studies of Diffusion Dynamics in Nano-Confined Geometries

NASA Astrophysics Data System (ADS)

Boucheron, Leandra

Since their discovery in the late 1800s, x-rays have taken the stage as one of the most powerful research techniques for materials science. Their element-specific absorption has allowed for everyday applications in security and medical imaging, while their short wavelength has a tremendous ability to resolve materials on a molecular or even atomic level. In this dissertation, I will discuss basic properties of x-rays as well as how they are produced and detected. I will also present x-ray scattering and analysis techniques before moving onto a discussion of my research on diffusion in soft-matter systems. I provide a full alignment guide for a lab-based dynamic light scattering (DLS) goniometer system, which I used for some preliminary studies of systems. I proceed to discuss diffusion on the nanoscale in quasi-1D (nanopores) and quasi-2D (liquid surface) systems. The latter of these systems was the main focus of my dissertation research. I utilized x-ray photon correlation spectroscopy (XPCS) to study the diffusion and interparticle dynamics of iron oxide nanoparticles at the air-water interface. Autocorrelation analysis revealed that these particles show signatures of a jammed system under lateral compression. I present these results as well as a description of their interpretation and importance in the main text.

Thermal conductance at atomically clean and disordered silicon/aluminum interfaces: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Ih Choi, Woon; Kim, Kwiseon; Narumanchi, Sreekant

2012-09-01

Thermal resistance between layers impedes effective heat dissipation in electronics packaging applications. Thermal conductance for clean and disordered interfaces between silicon (Si) and aluminum (Al) was computed using realistic Si/Al interfaces and classical molecular dynamics with the modified embedded atom method potential. These realistic interfaces, which include atomically clean as well as disordered interfaces, were obtained using density functional theory. At 300 K, the magnitude of interfacial conductance due to phonon-phonon scattering obtained from the classical molecular dynamics simulations was approximately five times higher than the conductance obtained using analytical elastic diffuse mismatch models. Interfacial disorder reduced the thermal conductance due to increased phonon scattering with respect to the atomically clean interface. Also, the interfacial conductance, due to electron-phonon scattering at the interface, was greater than the conductance due to phonon-phonon scattering. This indicates that phonon-phonon scattering is the bottleneck for interfacial transport at the semiconductor/metal interfaces. The molecular dynamics modeling predictions for interfacial thermal conductance for a 5-nm disordered interface between Si/Al were in-line with recent experimental data in the literature.

On a generalized Ablowitz-Kaup-Newell-Segur hierarchy in inhomogeneities of media: soliton solutions and wave propagation influenced from coefficient functions and scattering data

NASA Astrophysics Data System (ADS)

Zhang, Sheng; Hong, Siyu

2018-07-01

In this paper, a generalized Ablowitz-Kaup-Newell-Segur (AKNS) hierarchy in inhomogeneities of media described by variable coefficients is investigated, which includes some important nonlinear evolution equations as special cases, for example, the celebrated Korteweg-de Vries equation modeling waves on shallow water surfaces. To be specific, the known AKNS spectral problem and its time evolution equation are first generalized by embedding a finite number of differentiable and time-dependent functions. Starting from the generalized AKNS spectral problem and its generalized time evolution equation, a generalized AKNS hierarchy with variable coefficients is then derived. Furthermore, based on a systematic analysis on the time dependence of related scattering data of the generalized AKNS spectral problem, exact solutions of the generalized AKNS hierarchy are formulated through the inverse scattering transform method. In the case of reflectionless potentials, the obtained exact solutions are reduced to n-soliton solutions. It is graphically shown that the dynamical evolutions of such soliton solutions are influenced by not only the time-dependent coefficients but also the related scattering data in the process of propagations.

Evolution of the transfer function characterization of surface scatter phenomena

NASA Astrophysics Data System (ADS)

Harvey, James E.; Pfisterer, Richard N.

2016-09-01

Based upon the empirical observation that BRDF measurements of smooth optical surfaces exhibited shift-invariant behavior when plotted versus    o , the original Harvey-Shack (OHS) surface scatter theory was developed as a scalar linear systems formulation in which scattered light behavior was characterized by a surface transfer function (STF) reminiscent of the optical transfer function (OTF) of modern image formation theory (1976). This shift-invariant behavior combined with the inverse power law behavior when plotting log BRDF versus log   o was quickly incorporated into several optical analysis software packages. Although there was no explicit smooth-surface approximation in the OHS theory, there was a limitation on both the incident and scattering angles. In 1988 the modified Harvey-Shack (MHS) theory removed the limitation on the angle of incidence; however, a moderate-angle scattering limitation remained. Clearly for large incident angles the BRDF was no longer shift-invariant as a different STF was now required for each incident angle. In 2011 the generalized Harvey-Shack (GHS) surface scatter theory, characterized by a two-parameter family of STFs, evolved into a practical modeling tool to calculate BRDFs from optical surface metrology data for situations that violate the smooth surface approximation inherent in the Rayleigh-Rice theory and/or the moderate-angle limitation of the Beckmann-Kirchhoff theory. And finally, the STF can be multiplied by the classical OTF to provide a complete linear systems formulation of image quality as degraded by diffraction, geometrical aberrations and surface scatter effects from residual optical fabrication errors.

Multiscale Relaxation Dynamics in Ultrathin Metallic Glass-Forming Films

NASA Astrophysics Data System (ADS)

Bi, Q. L.; Lü, Y. J.; Wang, W. H.

2018-04-01

The density layering phenomenon originating from a free surface gives rise to the layerlike dynamics and stress heterogeneity in ultrathin Cu-Zr glassy films, which facilitates the occurrence of multistep relaxations in the timescale of computer simulations. Taking advantage of this condition, we trace the relaxation decoupling and evolution with temperature simply via the intermediate scattering function. We show that the β relaxation hierarchically follows fast and slow modes in films, and there is a β -relaxation transition as the film is cooled close to the glass transition. We provide the direct observation of particle motions responsible for the β relaxation and reveal the dominant mechanism varying from the thermal activated to the cooperative jumps across the transition.

The Effect of Complex Solvents on the Structure and Dynamics of Protein Solutions: the case of Lysozyme in Trehalose/Water Mixtures

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

Ghattyvenkatakrishna, Pavan K; Carri, Gustavo A.

We present a Molecular Dynamics simulation study of the effect of trehalose concentration on the structure and dynamics of individual proteins immersed in trehalose/water mixtures. Hen Egg White Lysozyme is used in this study and trehalose concentrations of 0%, 10%, 20%, 30% and 100% by weight are explored. Surprisingly, we have found that changes in trehalose concentration do not change the global structural characteristics of the protein as measured by standard quantities like the mean square deviation, radius of gyration, solvent accessible surface area, inertia tensor and asphericity. Only in the limit of pure trehalose these metrics change significantly. Specifically,more » we found that the protein is compressed by 2% when immersed in pure trehalose. At the amino acid level there is noticeable rearrangement of the surface residues due to the change in polarity of the surrounding environment with the addition of trehalose. From a dynamic perspective, our computation of the Incoherent Intermediate Scattering Function shows that the protein slows down with increasing trehalose concentration; however, this slowdown is not monotonic. Finally, we also report in-depth results for the hydration layer around the protein including its structure, hydrogen- bonding characteristics and dynamic behavior at different length scales.« less

Non-adiabatic effects in elementary reaction processes at metal surfaces

NASA Astrophysics Data System (ADS)

Alducin, M.; Díez Muiño, R.; Juaristi, J. I.

2017-12-01

Great success has been achieved in the modeling of gas-surface elementary processes by the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy electronic excitations are generated even by thermal and hyperthermal molecules due to the absence of band gaps in the electronic structure. This shows the importance of performing dynamical simulations that incorporate non-adiabatic effects to analyze in which way they affect most common gas-surface reactions. Here we review recent theoretical developments in this problem and their application to the study of the effect of electronic excitations in the adsorption and relaxation of atoms and molecules in metal surfaces, in scattering processes, and also in recombinative processes between impinging atoms and adsorbates at the surface. All these studies serve us to establish what properties of the gas-surface interaction favor the excitation of low-energy electron-hole pairs. A general observation is that the nature of these excitations usually requires long lasting interactions at the surface in order to observe deviations from the adiabatic behaviour. We also provide the basis of the local density friction approximation (LDFA) that have been used in all these studies, and show how it has been employed to perform ab initio molecular dynamics with electronic friction (AIMDEF). As a final remark, we will shortly review on recent applications of the LDFA to successfully simulate desorption processes induced by intense femtosecond laser pulses.

Wavelength dependence in radio-wave scattering and specular-point theory

NASA Technical Reports Server (NTRS)

Tyler, G. L.

1976-01-01

Radio-wave scattering from natural surfaces contains a strong quasispecular component that at fixed wavelengths is consistent with specular-point theory, but often has a strong wavelength dependence that is not predicted by physical optics calculations under the usual limitations of specular-point models. Wavelength dependence can be introduced by a physical approximation that preserves the specular-point assumptions with respect to the radii of curvature of a fictitious, effective scattering surface obtained by smoothing the actual surface. A uniform low-pass filter model of the scattering process yields explicit results for the effective surface roughness versus wavelength. Interpretation of experimental results from planetary surfaces indicates that the asymptotic surface height spectral densities fall at least as fast as an inverse cube of spatial frequency. Asymptotic spectral densities for Mars and portions of the lunar surface evidently decrease more rapidly.

The effects of different substrates on the electron stimulated desorption dynamics of O - from physisorbed O2

NASA Astrophysics Data System (ADS)

Hedhili, M. N.; Parenteau, L.; Huels, M. A.; Azria, R.; Tronc, M.; Sanche, L.

1997-11-01

We report condensed phase measurements of kinetic energy (Ek) distributions of O-, produced by dissociative electron attachment (DEA) at 6 eV incident electron energy; they are obtained under identical experimental conditions from submonolayer quantities of 16O2 deposited on disordered multilayer substrates of 18O2, Ar, Kr, Xe, CH4, and C2H6, all condensed at 20 K on polycrystalline platinum (Pt). The results suggest that the desorption dynamics of O- DEA fragments is, in part, determined by large angle elastic scattering of O- prior to desorption, as well as the net image charge potential (Ep) induced in the condensed dielectric solid and the Pt metal. The measurements also indicate that, particularly at small Kr substrate thicknesses, the Ep may not necessarily be uniform across the surface, but may fluctuate due to surface roughness. Thus, in addition to energy losses in the substrate prior to, and during, DEA, these effects may influence the dissociation dynamics of the O2- resonance itself, as well as the desorption of the DEA O- fragment.

Retrieval of background surface reflectance with BRD components from pre-running BRDF

NASA Astrophysics Data System (ADS)

Choi, Sungwon; Lee, Kyeong-Sang; Jin, Donghyun; Lee, Darae; Han, Kyung-Soo

2016-10-01

Many countries try to launch satellite to observe the Earth surface. As important of surface remote sensing is increased, the reflectance of surface is a core parameter of the ground climate. But observing the reflectance of surface by satellite have weakness such as temporal resolution and being affected by view or solar angles. The bidirectional effects of the surface reflectance may make many noises to the time series. These noises can lead to make errors when determining surface reflectance. To correct bidirectional error of surface reflectance, using correction model for normalized the sensor data is necessary. A Bidirectional Reflectance Distribution Function (BRDF) is making accuracy higher method to correct scattering (Isotropic scattering, Geometric scattering, Volumetric scattering). To correct bidirectional error of surface reflectance, BRDF was used in this study. To correct bidirectional error of surface reflectance, we apply Bidirectional Reflectance Distribution Function (BRDF) to retrieve surface reflectance. And we apply 2 steps for retrieving Background Surface Reflectance (BSR). The first step is retrieving Bidirectional Reflectance Distribution (BRD) coefficients. Before retrieving BSR, we did pre-running BRDF to retrieve BRD coefficients to correct scatterings (Isotropic scattering, Geometric scattering, Volumetric scattering). In pre-running BRDF, we apply BRDF with observed surface reflectance of SPOT/VEGETATION (VGT-S1) and angular data to get BRD coefficients for calculating scattering. After that, we apply BRDF again in the opposite direction with BRD coefficients and angular data to retrieve BSR as a second step. As a result, BSR has very similar reflectance to one of VGT-S1. And reflectance in BSR is shown adequate. The highest reflectance of BSR is not over 0.4μm in blue channel, 0.45μm in red channel, 0.55μm in NIR channel. And for validation we compare reflectance of clear sky pixel from SPOT/VGT status map data. As a result of comparing BSR with VGT-S1, bias is from 0.0116 to 0.0158 and RMSE is from 0.0459 to 0.0545. They are very reasonable results, so we confirm that BSR is similar to VGT-S1. And weakness of this study is missing pixel in BSR which are observed less time to retrieve BRD components. If missing pixels are filled, BSR is better to retrieve surface products with more accuracy. And we think that after filling the missing pixel and being more accurate, it can be useful data to retrieve surface product which made by surface reflectance like cloud masking and retrieving aerosol.

Ru(II)-based metallosurfactant forming inverted aggregates.

PubMed

Domínguez-Gutiérrez, David; Surtchev, Marko; Eiser, Erika; Elsevier, Cornelis J

2006-02-01

Knowing the advantages of incorporating a transition metal into interfaces, we report on the first inverted aggregates formed using metallosurfactants. The metallosurfactant possesses four long linear tails that account for the shielding of the polar headgroup in apolar solvents. The nature of the so-formed aggregates changes dramatically from inverted vesicles (toluene) to inverted micelles (hexane). The size of the aggregates was determined using dynamic light scattering. Atomic force microscopy allowed us to study the dry structure of the vesicles on a glass surface.

Foreword: The 12th International Conference on Vibrations at Surfaces (VAS 12) (Erice, 20 26 July 2007)

NASA Astrophysics Data System (ADS)

Benedek, Giorgio; Vattuone, Luca

2008-06-01

The 12th International Conference on Vibrations at Surfaces (VAS 12) took place from 20 26 July 2007 as an event of the International School of Solid State Physics at the Ettore Majorana Foundation and Centre for Scientific Culture, Erice (Italy). The format and special environment of the conference have contributed to its transition from a traditional, medium-size conference into a more effective workshop, with a series of lectures reporting the most recent developments in the field, two poster sessions presenting recent results and even works in progress being discussed. The papers collected in this issue cover the highlights of the conference very thoroughly. Quite a few novel aspects concerning vibrations at surfaces are represented here, for example: new aspects in surface phonon spectroscopy, such as the very recent progress in inelastic x-ray scattering, the first observation of the boson peak in disordered surfaces, progress in the theory of atom scattering inelastic resonances, the action spectroscopy, the study of polycrystalline surfaces with electron energy-loss spectroscopy etc; parallel developments in experimental vibrational studies of adsorbed phases, either inorganic or organic, with those in ab initio theoretical simulations; the theory of enhanced electron--phonon interaction in low dimensions (2D and 1D); the extension from the traditional realm of surface vibrations and spectroscopy to other aspects of surface dynamics, like friction and various nonlinear effects, and to relevant dynamical phenomena occurring at interfaces. Other novelties presented at the conference, but already published in recent issues of the Journal of Physics: Condensed Matter, are also worth mentioning: the spin-echo spectroscopy with 3He allowing for slow-dynamics spectroscopy at very high, unprecedented resolutions (2007 J. Phys.: Cond. Matter 19 300301 and 305010; the first demonstration of dissociative surface trapping of molecules (2007 J. Phys.: Cond. Matter 19 305003; the discovery of optical surface phonons in metals, solving a quarter of a century old controversy about surface acoustic resonances (2007 J. Phys.: Cond. Matter 19 305011). Future development of the VAS conference series could involve extending it to new areas directly involving surface vibrations which have traditionally been covered by other scientific communities. These are nonlinear optics (second-harmonic generation, femtosecond pump and probe experiments), surface acoustic waves (SAW) in THz domains with extension to dispersion effects and optical phonons, THz SAW applications to sensors and other devices, etc. The mature field of surface vibrations has many new branches into a wide range of applicative, mostly nanotechnological areas. The present VAS edition was intended to renew the conference and stimulate its evolution into new challenging directions. We believe that this special issue of the Journal of Physics: Condensed Matter will meet with the same large consensus gained at the 12th International Conference on Vibrations at Surfaces, and will foster new progress in the fields of surface dynamical phenomena and their applications. The next International Conference on Vibrations at Surfaces (VAS 13) will take place in the fall of 2009 in Orlando, Florida, and will be chaired by Professor Talat S Rahman, University of Central Florida. We gratefully acknowledge the Ettore Majorana Foundation and Centre for Scientific Culture, Erice (Italy) and its staff for excellent hospitality and support, and SPECS and Varian for financial aid.

Size Effects in Nanoscale Structural Phenomena

NASA Astrophysics Data System (ADS)

McElhinny, Kyle Matthew

The creation of nanostructures offers the opportunity to modify and tune properties in ways inaccessible in bulk materials. A key component in this development is the introduction of size effects which reduce the physical size, dimensionality, and increase the contribution of surface effects. The size effects strongly modify the structural dynamics in nanoscale systems and leads to changes in the vibrational, electrical, and optical properties. An increased level of understanding and control of nanoscale structural dynamics will enable more precise control over nanomaterial transport properties. My work has shown that 1D spatial confinement through the creation of semiconducting nanomembranes modifies the phonon population and dispersion. X ray thermal diffuse scattering distributions show an excess in intensity for nanomembranes less than 100 nm in thickness, for phonon modes with wavevectors spanning the entire Brillouin zone. This excess intensity indicates the development of new low energy phonon modes or the softening of elastic constants. Furthermore, an additional anisotropy in the phonon dispersion is observed with a symmetry matching the direction of spatial confinement. This work has also extended x ray thermal diffuse scattering for use in studying nanomaterials. In electro- and photoactive monolayers a structural reconfiguration can be produced by external optical stimuli. I have developed an electro and photoactive molecular monolayers on oxide surfaces. Using x ray reflectivity, I have evaluated the organization and reconfiguration of molecular monolayers deposited by Langmuir Blodgett technique. I have designed and probed the reconfiguration of optically reconfigurable monolayers of azobenzene donor molecules on semiconducting surfaces. These monolayers reconfigure through a cooperative switching process leading to the development of large isomeric domains. This work represents an advancement in the interpretation of x ray reflectivity from molecular monolayers and inhomogeneous surfaces. The growth 2D materials depends on the interactions between the substrate and the 2D material. I have studied the competition between kinetics and surface energetics which lead to a faceted Ge surface during the growth of Graphene nanoribbons. As part of this work, I have developed new methodologies for interpreting x ray reflectivity patterns from surfaces with multiple reflections. A systematic analysis of the temperature dependence of the faceting process indicates that the process is thermodynamically dominated at high temperatures.

A Quantitative Test of the Applicability of Independent Scattering to High Albedo Planetary Regoliths

NASA Technical Reports Server (NTRS)

Goguen, Jay D.

1993-01-01

To test the hypothesis that the independent scattering calculation widely used to model radiative transfer in atmospheres and clouds will give a useful approximation to the intensity and linear polarization of visible light scattered from an optically thick surface of transparent particles, laboratory measurements are compared to the independent scattering calculation for a surface of spherical particles with known optical constants and size distribution. Because the shape, size distribution, and optical constants of the particles are known, the independent scattering calculation is completely determined and the only remaining unknown is the net effect of the close packing of the particles in the laboratory sample surface...

Monitoring adsorption of gold nanoparticles on gold nanodisk array using dark-field hyperspectral microscopy (Conference Presentation)

NASA Astrophysics Data System (ADS)

Zhao, Fusheng; Zenasni, Oussama; Li, Jingting; Shih, Wei-Chuan

2017-02-01

Localized surface plasmon resonance (LSPR) arises from the interaction of light with noble metal nanoparticles, which induces a collective oscillation in the free electrons. The size and shape of the metallic nanostructure significantly impact LSPR frequency and strength. Nanoplasmonic sensor has become a recent research focus due to its significant signal enhancement and robust signal transduction measured by extinction spectroscopy, fluorescence, Raman scattering, and absorption spectroscopy. Dark-field microscopy, in contrast, reports the scattered photons after light-matter interactions. In this case, the nanoparticles can be understood as dipole radiators whose free electrons oscillate in concert. Coupled with spectroscopy, this platform allows the collection of plasmonically scattered spectra from gold nanoparticles. Plasmonic coupling between electron-beam lithography patterned gold nanodisks (AuND) and colloidal gold nanoparticles (AuNP) can change the plasmonic resonance of the original entities, and can be effectively studied by dark-field hyperspectral microscopy. Typically, a pronounced redshift can be observed when plasmonic coupling occurs. When these nano-entities are functionalized with interactive surface moieties, biochemistry and molecular processes can be studied. In this paper, we will present the capability of assessing the process of immobilizing streptavidin-functionalized AuNPs on an array of biotin-terminated AuNDs. By monitoring changes in the LSPR band of AuNDs, we are able to evaluate similar processes in other molecular systems. In addition, plasmon coupling induced scattering intensity variations can be measured by an electron-multiplied charge-coupled device camera for rapid in situ monitoring. This method can potentially be useful in studying dynamic biophysical and biochemical processes in situ.

SAR Polarimetric Scattering from Natural Terrains

DTIC Science & Technology

2017-02-17

Public Release 13. SUPPLEMENTARY NOTES 14. ABSTRACT Radar polarimetry and speckles of random rough surface scattering is studied using 3-D numerical...Performance : 04/18/2013 - 04/17/2016 AOARD PM: Dr. Seng Hong Abstract : Radar polarimetry and speckles of random rough surface scattering is studied using 3...Doctoral Dissertation Title : Polarimetry In Radar Backscattering from Soil and Vegetated Surfaces Institution : University of Washington, Seattle

Subsurface Scattered Photons: Friend or Foe? Improving visible light laser altimeter elevation estimates, and measuring surface properties using subsurface scattered photons

NASA Astrophysics Data System (ADS)

Greeley, A.; Kurtz, N. T.; Neumann, T.; Cook, W. B.; Markus, T.

2016-12-01

Photon counting laser altimeters such as MABEL (Multiple Altimeter Beam Experimental Lidar) - a single photon counting simulator for ATLAS (Advanced Topographical Laser Altimeter System) - use individual photons with visible wavelengths to measure their range to target surfaces. ATLAS, the sole instrument on NASA's upcoming ICESat-2 mission, will provide scientists a view of Earth's ice sheets, glaciers, and sea ice with unprecedented detail. Precise calibration of these instruments is needed to understand rapidly changing parameters such as sea ice freeboard, and to measure optical properties of surfaces like snow covered ice sheets using subsurface scattered photons. Photons that travel through snow, ice, or water before scattering back to an altimeter receiving system travel farther than photons taking the shortest path between the observatory and the target of interest. These delayed photons produce a negative elevation bias relative to photons scattered directly off these surfaces. We use laboratory measurements of snow surfaces using a flight-tested laser altimeter (MABEL), and Monte Carlo simulations of backscattered photons from snow to estimate elevation biases from subsurface scattered photons. We also use these techniques to demonstrate the ability to retrieve snow surface properties like snow grain size.

Molecular alignment and orientation with a hybrid Raman scattering technique

NASA Astrophysics Data System (ADS)

Bustard, Philip J.; Lausten, R.; Sussman, Benjamin J.

2012-11-01

We demonstrate a scheme for the preparation of molecular alignment and angular momentum orientation using a hybrid combination of two limits of Raman scattering. First a weak, impulsive pump pulse initializes the system via the nonresonant dynamic Stark effect. Then, having overcome the influence of the vacuum fluctuations, an amplification pulse selectively enhances the initial coherences by transient stimulated Raman scattering, generating alignment and angular momentum orientation of molecular hydrogen. The amplitude and phase of the resulting coherent dynamics are experimentally probed, indicating an amplification factor of 4.5. An analytic theory is developed to model the dynamics.

Non-Invasive Evaluation of Corneal Abnormalities Using Static and Dynamic Light Scattering

NASA Technical Reports Server (NTRS)

Ansari, Rafat R.; Misra, Anup K.; Leung, Alfred B.; King, James F.; Datiles, Manuel B., III

2002-01-01

A preliminary study of corneal abnormalities in intact bovine eyes is presented. Twenty-one eyes were treated with chemicals, cotton swabs, and radial and photo-refractive surgeries. Dynamic and static light scattering was performed as a function of the penetration depth into the corneal tissue. Topographical maps of corneal refractive power from untreated and treated corneas were also obtained using videokeratoscopy and results compared. The ultimate aim is to develop the technique of dynamic light scattering (DLS) for clinical applications in early evaluation of corneal complications after laser-assisted in situ keratomileusis (LASIK) surgeries and other corneal abnormalities.

Noninvasive evaluation of corneal abnormalities using static and dynamic light scattering

NASA Astrophysics Data System (ADS)

Ansari, Rafat R.; Misra, Anup K.; Leung, Alfred B.; King, James F.; Datiles, Manuel B., III

2002-06-01

A preliminary study of corneal abnormalities in intact bovine eyes is presented. Twenty-one eyes were treated with chemicals, cotton swabs, and radial and photo-refractive surgeries. Dynamic and static light scattering was performed as a function of the penetration depth into the corneal tissue. Topographical maps of corneal refractive power from untreated and treated corneas were also obtained using videokeratoscopy and results compared. The ultimate aim is to develop the technique of dynamic light scattering (DLS) for clinical applications in early evaluation of corneal complications after laser-assisted in situ keratomileusis (LASIK) surgeries and other corneal abnormalities.

Dynamic and Structure of Polymer-Cellulose Composite Electrolyte for Li-ion Battery

NASA Astrophysics Data System (ADS)

Zhan, Pengfei; Maranas, Janna

Crystalline PEO6LiX complex is a tunnel-like polymer/salt structure that promotes fast Li motion. The application is limited because high ion conductivity is only observed with short molecular weight PEO, as the molecular weight increase, tunnels are misaligned and the conductivity is decreased. High aspect ratio nanofillers based on cellulose nanowhiskers are hypothesized to promote the formation of tunnel structures. Compared with unfilled electrolyte, the room temperature ion conductivity increased as much as 1100% in filled electrolyte. With wide angle x-ray scattering (WAXS), we observe that the structure transitions from amorphous phase to crystalline phase as we add cellulose nanowhiskers and this is because the interaction between cellulose surface and polymer chain enhances the crystallization. From the temperature dependence of conductivity, the calculated Li+ hopping activation energy is shown to be lower in acidic cellulose nanowhisker filled samples. Our quasi-elastic neutron scattering (QENS) indicates with acidic surface, the rotation of PEO6 channels are more stabilized and this could be the origin of the low activation energy and high conductivity

CONTIN XPCS: Software for Inverse Transform Analysis of X-Ray Photon Correlation Spectroscopy Dynamics

PubMed Central

Narayanan, Suresh; Zhang, Fan; Kuzmenko, Ivan; Ilavsky, Jan

2018-01-01

X-ray photon correlation spectroscopy (XPCS) and dynamic light scattering (DLS) both reveal dynamics using coherent scattering, but X-rays permit investigating of dynamics in a much more diverse array of materials. Heterogeneous dynamics occur in many such materials, and we showed how classic tools employed in analysis of heterogeneous DLS dynamics extend to XPCS, revealing additional information that conventional Kohlrausch exponential fitting obscures. This work presents the software implementation of inverse transform analysis of XPCS data called CONTIN XPCS, an extension of traditional CONTIN that accommodates dynamics encountered in equilibrium XPCS measurements. PMID:29875507

CONTIN XPCS: Software for Inverse Transform Analysis of X-Ray Photon Correlation Spectroscopy Dynamics.

PubMed

Andrews, Ross N; Narayanan, Suresh; Zhang, Fan; Kuzmenko, Ivan; Ilavsky, Jan

2018-02-01

X-ray photon correlation spectroscopy (XPCS) and dynamic light scattering (DLS) both reveal dynamics using coherent scattering, but X-rays permit investigating of dynamics in a much more diverse array of materials. Heterogeneous dynamics occur in many such materials, and we showed how classic tools employed in analysis of heterogeneous DLS dynamics extend to XPCS, revealing additional information that conventional Kohlrausch exponential fitting obscures. This work presents the software implementation of inverse transform analysis of XPCS data called CONTIN XPCS, an extension of traditional CONTIN that accommodates dynamics encountered in equilibrium XPCS measurements.

Ultrafast terahertz spectroscopy study of a Kondo insulating thin-film Sm B6 : Evidence for an emergent surface state

NASA Astrophysics Data System (ADS)

Zhang, Jingdi; Yong, Jie; Takeuchi, Ichiro; Greene, Richard L.; Averitt, Richard D.

2018-04-01

We utilize terahertz time domain spectroscopy to investigate thin films of the heavy fermion compound Sm B6 , a prototype Kondo insulator. Temperature-dependent terahertz (THz) conductivity measurements reveal a rapid decrease in the Drude weight and carrier scattering rate at ˜T*=20 K , well below the hybridization gap onset temperature (100 K). Moreover, a low-temperature conductivity plateau (below 20 K) suggests the emergence of a surface state with an effective electron mass of 0.1 me . The conductivity dynamics following optical excitation is also measured and interpreted using Rothwarf-Taylor (R-T) phenomenology, yielding a hybridization gap energy of 17 meV. However, R-T modeling of the conductivity dynamics reveals a deviation from the expected thermally excited quasiparticle density at temperatures below 20 K, indicative of another channel opening up in the low-energy electrodynamics. Taken together, these results are consistent with the onset of a surface state well below the crossover temperature (100 K) after long-range coherence of the f -electron Kondo lattice is established.

The Dynamics of Disorder-Order Transition in Hard Sphere Colloidal Dispersions

NASA Technical Reports Server (NTRS)

Chaikin, Paul M.; Zhu, Jixiang; Cheng, Zhengdong; Phan, See-Eng; Russel, William B.; Lant, Christian T.; Doherty, Michael P.; Meyer, William V.; Rogers, Richard; Cannell, D. S.;

X-ray Scattering Combined with Coordinate-Based Analyses for Applications in Natural and Artificial Photosynthesis

PubMed Central

Tiede, David M.; Mardis, Kristy L.; Zuo, Xiaobing

2009-01-01

Advances in x-ray light sources and detectors have created opportunities for advancing our understanding of structure and structural dynamics for supramolecular assemblies in solution by combining x-ray scattering measurement with coordinate-based modeling methods. In this review the foundations for x-ray scattering are discussed and illustrated with selected examples demonstrating the ability to correlate solution x-ray scattering measurements to molecular structure, conformation, and dynamics. These approaches are anticipated to have a broad range of applications in natural and artificial photosynthesis by offering possibilities for structure resolution for dynamic supramolecular assemblies in solution that can not be fully addressed with crystallographic techniques, and for resolving fundamental mechanisms for solar energy conversion by mapping out structure in light-excited reaction states. PMID:19636808

Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine

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

Debnarova, Andrea; Techert, Simone; Schmatz, Stefan

2010-09-28

We computationally examine various aspects of the reaction dynamics of the photodissociation and recombination of molecular iodine. We use our recently proposed formalism to calculate time-dependent x-ray scattering signal changes from first principles. Different aspects of the dynamics of this prototypical reaction are studied, such as coherent and noncoherent processes, features of structural relaxation that are periodic in time versus nonperiodic dissociative processes, as well as small electron density changes caused by electronic excitation, all with respect to x-ray scattering. We can demonstrate that wide-angle x-ray scattering offers a possibility to study the changes in electron densities in nonperiodic systems,more » which render it a suitable technique for the investigation of chemical reactions from a structural dynamics point of view.« less

Study of the blue-green laser scattering from the rough sea surface with foams by the improved two-scale method

NASA Astrophysics Data System (ADS)

Li, Xiangzhen; Qi, Xiao; Han, Xiang'e.

2015-10-01

The characteristics of laser scattering from sea surface have a great influence on application performance, from submarine communication, laser detection to laser diffusion communication. Foams will appear when the wind speed exceeds a certain value, so the foam can be seen everywhere in the upper layer of the ocean. Aiming at the volume-surface composite model of rough sea surface with foam layer driven by wind, and the similarities and differences of scattering characteristics between blue-green laser and microwave, an improved two-scale method for blue-green laser to calculate the scattering coefficient is presented in this paper. Based on the improved two-scale rough surface scattering theory, MIE theory and VRT( vector radiative transfer ) theory, the relations between the foam coverage of the sea surface and wind speed and air-sea temperature difference are analyzed. Aiming at the Gauss sea surface in blue-green laser, the dependence of back- and bistatie-scattering coefficient on the incident and azimuth angle, the coverage of foams, as well as the wind speed are discussed in detail. The results of numerical simulations are compared and analyzed in this paper. It can be concluded that the foam layer has a considerable effect on the laser scattering with the increase of wind speed, especially for a large incident angle. Theoretical analysis and numerical simulations show that the improved two-scale method is reasonable and efficient.

Generation of surface plasmons with compact devices

NASA Astrophysics Data System (ADS)

Baron, A.; Lalanne, P.; Gan, C. H.; Hugonin, J. P.

2013-03-01

We review the properties of the generation of surface plasmons by subwavelength isolated slits in metal films and by small ensembles of slits. After an introduction, in Section 2, we recall the theoretical modal formalism that allows us to calculate the generation efficiency of SPP from the total field scattered by an indentation on a metal film. We also rapidly discuss the main results known of the SPP generation efficiency by subwavelength tiny slits or grooves. In Section 3, we consider the special case of wavelength-large slits that support two propagative modes and that allow us to dynamically control the direction of generated surface plasmons. In Section 4, we conclude by describing a compact and efficient device capable of launching SPPs in a single direction with a normally incident beam.

Plasmonic structure: fiber grating formed by gold nanorods on a tapered fiber.

PubMed

Trevisanutto, J O; Linhananta, A; Das, G

2016-12-15

The authors demonstrated the fabrication of a fiber Bragg grating-like plasmonic nanostructure on the surface of a tapered optical fiber using gold nanorods (GNRs). A multimode optical fiber with core and cladding diameters of 105 and 125 μm, respectively, was used to make a tapered fiber using a dynamic etching process. The tip diameter was ∼100  nm. Light from a laser was coupled to the untapered end of the fiber, which produced a strong evanescent field around the tapered section of the fiber. The gradient force due to the evanescent field trapped the GNRs on the surface of the tapered fiber. The authors explored possible causes of the GNR distribution. The plasmonic structure will be a good candidate for sensing based on surface enhanced Raman scattering.

Tissue structure characterization of biotissue phantom by use of the speckle-correlometric technique

NASA Astrophysics Data System (ADS)

Isaeva, A. A.; Isaeva, E. A.; Zimnyakov, D. A.; Pantyukov, A. V.; Agapova, Y. V.; Macheyev, M. A.

2017-03-01

Speckle correlometry gives the possibilities to visualize tissue scattering structure analyzing the correlation characteristics of speckle-modulated images. In this work, the inhomogeneous multiple scattering medium with the "dynamic" long inclusions was investigated like a blood vessels in living tissue. The scattering media is 0.28% weight fraction of gelatin dissolved in water and 1 gram per liter (gL-1) and 100 mg per liter (gL-1) of TiO2 for optical scattering. The movement of fluid (distilled water) in the cylindrical hole with given radius simulate a blood motion in the vessel. It was shown the possibility to determinate the depth location of dynamic inhomogeneities inside a scattering medium.

Direct observation of forward-scattering oscillations in the H+HD→H2+D reaction.

PubMed

Yuan, Daofu; Yu, Shengrui; Chen, Wentao; Sang, Jiwei; Luo, Chang; Wang, Tao; Xu, Xin; Casavecchia, Piergiorgio; Wang, Xingan; Sun, Zhigang; Zhang, Dong H; Yang, Xueming

2018-06-01

Accurate measurements of product state-resolved angular distributions are central to fundamental studies of chemical reaction dynamics. Yet, fine quantum-mechanical structures in product angular distributions of a reactive scattering process, such as the fast oscillations in the forward-scattering direction, have never been observed experimentally and the nature of these oscillations has not been fully explored. Here we report the crossed-molecular-beam experimental observation of these fast forward-scattering oscillations in the product angular distribution of the benchmark chemical reaction, H + HD → H 2  + D. Clear oscillatory structures are observed for the H 2 (v' = 0, j' = 1, 3) product states at a collision energy of 1.35 eV, in excellent agreement with the quantum-mechanical dynamics calculations. Our analysis reveals that the oscillatory forward-scattering components are mainly contributed by the total angular momentum J around 28. The partial waves and impact parameters responsible for the forward scatterings are also determined from these observed oscillations, providing crucial dynamics information on the transient reaction process.

In situ surface roughness measurement using a laser scattering method

NASA Astrophysics Data System (ADS)

Tay, C. J.; Wang, S. H.; Quan, C.; Shang, H. M.

2003-03-01

In this paper, the design and development of an optical probe for in situ measurement of surface roughness are discussed. Based on this light scattering principle, the probe which consists of a laser diode, measuring lens and a linear photodiode array, is designed to capture the scattered light from a test surface with a relatively large scattering angle ϕ (=28°). This capability increases the measuring range and enhances repeatability of the results. The coaxial arrangement that incorporates a dual-laser beam and a constant compressed air stream renders the proposed system insensitive to movement or vibration of the test surface as well as surface conditions. Tests were conducted on workpieces which were mounted on a turning machine that operates with different cutting speeds. Test specimens which underwent different machining processes and of different surface finish were also studied. The results obtained demonstrate the feasibility of surface roughness measurement using the proposed method.

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.

Polarized Light Scattering from Perfect and Perturbed Surfaces and Fundamental Scattering Systems

DTIC Science & Technology

1992-02-29

ob- one frequency, an extension of it to multiple-field interac- served in the elastically scattered light emitted from glass tions would follow the...that 8. V CeIll . A. A. Maradudin, A. M. Marvin, and A. R. McGurn, can explain only gross scattering features. It is inde "Some aspects of light...and a surface of index n a 10.0 - 0.01. Such a surface could be made with a series of 1/4-wave dielectric layers on a glass substrate. It Is more

MicroMED: a dust particle counter for the characterization of airborne dust close to the surface of Mars

NASA Astrophysics Data System (ADS)

Cozzolino, Fabio; Esposito, Francesca; Molfese, Cesare; Cortecchia, Fausto; Saggin, Bortolino; D'amato, Francesco

2015-04-01

Monitoring of airborne dust is very important in planetary climatology. Indeed, dust absorbs and scatter solar and thermal radiation, severely affecting atmospheric thermal structure, balance and dynamics (in terms of circulations). Wind-driven blowing of sand and dust is also responsible for shaping planetary surfaces through the formation of sand dunes and ripples, the erosion of rocks, and the creation and transport of soil particles. Dust is permanently present in the atmosphere of Mars and its amount varies with seasons. During regional or global dust storms, more than 80% of the incoming sunlight is absorbed by dust causing an intense atmospheric heating. Airborne dust is therefore a crucial climate component on Mars which impacts atmospheric circulations at all scales. Main dust parameters influencing the atmosphere heating are size distribution, abundance, albedo, single scattering phase function, imaginary part of the index of refraction. Moreover, major improvements of Mars climate models require, in addition to the standard meteorological parameters, quantitative information about dust lifting, transport and removal mechanisms. In this context, two major quantities need to be measured for the dust source to be understood: surface flux and granulometry. While many observations have constrained the size distribution of the dust haze seen from the orbit, it is still not known what the primary airborne dust (e.g. the recently lifted dust) is made of, size-wise. MicroMED has been designed to fill this gap. It will measure the abundance and size distribution of dust, not in the atmospheric column, but close to the surface, where dust is lifted, so to be able to monitor dust injection into the atmosphere. This has never been performed in Mars and other planets exploration. MicroMED is an Optical Particle Counter, analyzing light scattered from single dust particles to measure their size and abundance. A proper fluid-dynamic system, including a pump and a sampling head, allows the sampling of Martian atmosphere with embedded dust. The captured dust grains are detected by an Optical System and then ejected into the atmosphere. MicroMED is a miniaturization of the instrument MEDUSA, developed for the Humboldt payload of the ExoMars mission. An Elegant Breadboard has been developed and tested and successfully demonstrates the instrument performances. The design and performance test results will be discussed.

Dynamic Stabilization of Metal Oxide–Water Interfaces

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

McBriarty, Martin E.; von Rudorff, Guido Falk; Stubbs, Joanne E.

2017-02-08

The interaction of water with metal oxide surfaces plays a crucial role in the catalytic and geochemical behavior of metal oxides. In a vast majority of studies, the interfacial structure is assumed to arise from a relatively static lowest energy configuration of atoms, even at room temperature. Using hematite (α-Fe2O3) as a model oxide, we show through a direct comparison of in situ synchrotron X-ray scattering with density functional theory-based molecular dynamics simulations that the structure of the (1102) termination is dynamically stabilized by picosecond water exchange. Simulations show frequent exchanges between terminal aquo groups and adsorbed water in locationsmore » and with partial residence times consistent with experimentally determined atomic sites and fractional occupancies. Frequent water exchange occurs even for an ultrathin adsorbed water film persisting on the surface under a dry atmosphere. The resulting time-averaged interfacial structure consists of a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Surface pKa prediction based on bond valence analysis suggests that water exchange will influence the proton-transfer reactions underlying the acid/base reactivity at the interface. Our findings provide important new insights for understanding complex interfacial chemical processes at metal oxide–water interfaces.« less

Comparative stereodynamics in molecule-atom and molecule-molecule rotational energy transfer: NO(A{sup 2}Σ{sup +}) + He and D{sub 2}

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

Luxford, Thomas F. M.; Sharples, Thomas R.; McKendrick, Kenneth G.

2016-08-28

We present a crossed molecular beam scattering study, using velocity-map ion-imaging detection, of state-to-state rotational energy transfer for NO(A{sup 2}Σ{sup +}) in collisions with the kinematically identical colliders He and D{sub 2}. We report differential cross sections and angle-resolved rotational angular momentum polarization moments for transfer of NO(A, v = 0, N = 0, j = 0.5) to NO(A, v = 0, N′ = 3, 5-12) in collisions with He and D{sub 2} at respective average collision energies of 670 cm{sup −1} and 663 cm{sup −1}. Quantum scattering calculations on a literature ab initio potential energy surface for NO(A)-He [J.more » Kłos et al., J. Chem. Phys. 129, 244303 (2008)] yield near-quantitative agreement with the experimental differential scattering cross sections and good agreement with the rotational polarization moments. This confirms that the Kłos et al. potential is accurate within the experimental collisional energy range. Comparison of the experimental results for NO(A) + D{sub 2} and He collisions provides information on the hitherto unknown NO(A)-D{sub 2} potential energy surface. The similarities in the measured scattering dynamics of NO(A) imply that the general form of the NO(A)-D{sub 2} potential must be similar to that calculated for NO(A)-He. A consistent trend for the rotational rainbow maximum in the differential cross sections for NO(A) + D{sub 2} to peak at more forward angles than those for NO(A) + He is consistent with the NO(A)-D{sub 2} potential being more anisotropic with respect to NO(A) orientation. No evidence is found in the experimental measurements for coincident rotational excitation of the D{sub 2}, consistent with the potential having low anisotropy with respect to D{sub 2}. The NO(A) + He polarization moments deviate systematically from the predictions of a hard-shell, kinematic-apse scattering model, with larger deviations as N′ increases, which we attribute to the shallow gradient of the anisotropic repulsive NO(A)-He potential energy surface.« less

Experimental and theoretical study of rotationally inelastic diffraction of H{sub 2}(D{sub 2}) from methyl-terminated Si(111)

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

Nihill, Kevin J.; Hund, Zachary M.; Sibener, S. J., E-mail: s-sibener@uchicago.edu

2016-08-28

Fundamental details concerning the interaction between H{sub 2} and CH{sub 3}–Si(111) have been elucidated by the combination of diffractive scattering experiments and electronic structure and scattering calculations. Rotationally inelastic diffraction (RID) of H{sub 2} and D{sub 2} from this model hydrocarbon-decorated semiconductor interface has been confirmed for the first time via both time-of-flight and diffraction measurements, with modest j = 0 → 2 RID intensities for H{sub 2} compared to the strong RID features observed for D{sub 2} over a large range of kinematic scattering conditions along two high-symmetry azimuthal directions. The Debye-Waller model was applied to the thermal attenuationmore » of diffraction peaks, allowing for precise determination of the RID probabilities by accounting for incoherent motion of the CH{sub 3}–Si(111) surface atoms. The probabilities of rotationally inelastic diffraction of H{sub 2} and D{sub 2} have been quantitatively evaluated as a function of beam energy and scattering angle, and have been compared with complementary electronic structure and scattering calculations to provide insight into the interaction potential between H{sub 2} (D{sub 2}) and hence the surface charge density distribution. Specifically, a six-dimensional potential energy surface (PES), describing the electronic structure of the H{sub 2}(D{sub 2})/CH{sub 3}−Si(111) system, has been computed based on interpolation of density functional theory energies. Quantum and classical dynamics simulations have allowed for an assessment of the accuracy of the PES, and subsequently for identification of the features of the PES that serve as classical turning points. A close scrutiny of the PES reveals the highly anisotropic character of the interaction potential at these turning points. This combination of experiment and theory provides new and important details about the interaction of H{sub 2} with a hybrid organic-semiconductor interface, which can be used to further investigate energy flow in technologically relevant systems.« less

Polarimetric infrared imaging simulation of a synthetic sea surface with Mie scattering.

PubMed

He, Si; Wang, Xia; Xia, Runqiu; Jin, Weiqi; Liang, Jian'an

2018-03-01

A novel method to simulate the polarimetric infrared imaging of a synthetic sea surface with atmospheric Mie scattering effects is presented. The infrared emission, multiple reflections, and infrared polarization of the sea surface and the Mie scattering of aerosols are all included for the first time. At first, a new approach to retrieving the radiative characteristics of a wind-roughened sea surface is introduced. A two-scale method of sea surface realization and the inverse ray tracing of light transfer calculation are combined and executed simultaneously, decreasing the consumption of time and memory dramatically. Then the scattering process that the infrared light emits from the sea surface and propagates in the aerosol particles is simulated with a polarized light Monte Carlo model. Transformations of the polarization state of the light are calculated with the Mie theory. Finally, the polarimetric infrared images of the sea surface of different environmental conditions and detection parameters are generated based on the scattered light detected by the infrared imaging polarimeter. The results of simulation examples show that our polarimetric infrared imaging simulation can be applied to predict the infrared polarization characteristics of the sea surface, model the oceanic scene, and guide the detection in the oceanic environment.

DYNAMIC DEUTERIUM ENRICHMENT IN COMETARY WATER VIA ELEY–RIDEAL REACTIONS

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

Yao, Yunxi; Giapis, Konstantinos P., E-mail: giapis@cheme.caltech.edu

2017-01-20

The deuterium-to-hydrogen ratio (D/H) in water found in the coma of Jupiter family comet (JFC) 67P/Churyumov–Gerasimenko was reported to be (5.3 ± 0.7) × 10{sup −4}, the highest among comets and three times the value for other JFCs with an ocean-like ratio. This discrepancy suggests the diverse origins of JFCs and clouds the issue of the origin of Earth’s oceanic water. Here we demonstrate that Eley–Rideal reactions between accelerated water ions and deuterated cometary surface analogs can lead to instantaneous deuterium enrichment in water scattered from the surface. The reaction proceeds with H{sub 2}O{sup +} abstracting adsorbed D atoms, formingmore » an excited H{sub 2}DO* state, which dissociates subsequently to produce energetic HDO. Hydronium ions are also produced readily by the abstraction of H atoms, consistent with H{sub 3}O{sup +} detection and abundance in various comets. Experiments with water isotopologs and kinematic analysis on deuterated platinum surfaces confirmed the dynamic abstraction mechanism. The instantaneous fractionation process is independent of the surface temperature and may operate on the surface of cometary nuclei or dust grains, composed of deuterium-rich silicates and carbonaceous chondrites. The requisite energetic water ions have been detected in the coma of 67P in two populations. This dynamic fractionation process may temporarily increase the water D/H ratio, especially as the comet gets closer to the Sun. The magnitude of the effect depends on the water ion energy-flux and the deuterium content of the exposed cometary surfaces.« less

Self-referenced directional enhanced Raman scattering using plasmon waveguide resonance for surface and bulk sensing

NASA Astrophysics Data System (ADS)

Wan, Xiu-mei; Gao, Ran; Lu, Dan-feng; Qi, Zhi-mei

2018-01-01

Surface plasmon-coupled emission has been widely used in fluorescence imaging, biochemical sensing, and enhanced Raman spectroscopy. A self-referenced directional enhanced Raman scattering for simultaneous detection of surface and bulk effects by using plasmon waveguide resonance (PWR) based surface plasmon-coupled emission has been proposed and experimentally demonstrated. Raman scattering was captured on the prism side in Kretschmann-surface plasmon-coupled emission. The distinct penetration depths (δ) of the evanescent field for the transverse electric (TE) and transverse magnetic (TM) modes result in different detected distances of the Raman signal. The experimental results demonstrate that the self-referenced directional enhanced Raman scattering of the TE and TM modes based on the PWR can detect and distinguish the surface and bulk effects simultaneously, which appears to have potential applications in researches of chemistry, medicine, and biology.

Spectral scattering characteristics of space target in near-UV to visible bands.

PubMed

Bai, Lu; Wu, Zhensen; Cao, Yunhua; Huang, Xun

2014-04-07

In this study, the spectral scattering characteristics of a space target are calculated in the near-UV to visible bands on the basis of measured data of spectral hemispheric reflectivity in the upper half space. Further, the bidirectional reflection distribution function (BRDF) model proposed by Davies is modified to describe the light scattering properties of a target surface. This modification aims to improve the characteristics identifying ability for different space targets. By using this modified Davies spectrum BRDF model, the spectral scattering characteristics of each subsurface can be obtained. A mathematical model of spectral scattering properties of the space target is built by summing all the contributing surface grid reflection scattering components, considering the impact of surface shadow effect.Moreover, the spectral scattering characteristics of the space target calculated with both the traditional and modified Davies BRDF models are compared. The results show that in the fixed and modified cases, the hemispheric reflectivity significantly affects the spectral scattering irradiance of the target.

Size and surface effects on the magnetism of magnetite and maghemite nanoparticles

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

Nikiforov, V. N., E-mail: pppnvn@yandex.ru; Ignatenko, A. N.; Irkhin, V. Yu.

2017-02-15

The size effects of magnetite and maghemite nanoparticles on their magnetic properties (magnetic moment, Curie temperature, blocking temperature, etc.) have been investigated. Magnetic separation and centrifugation of an aqueous solution of nanoparticles were used for their separation into fractions; their sizes were measured by atomic force microscopy, dynamic light scattering, and electron microscopy. A change in the size leads to a change in the Curie temperature and magnetic moment per formula unit. Both native nanoparticles and those covered with a bioresorbable layer have been considered. The magnetic properties have been calculated by the Monte Carlo method for the classical Heisenbergmore » model with various bulk and surface magnetic moments.« less

Activated adsorption of methane on clean and oxygen-modified Pt?111? and Pd?110?

NASA Astrophysics Data System (ADS)

Valden, M.; Pere, J.; Hirsimäki, M.; Suhonen, S.; Pessa, M.

1997-04-01

Activated adsorption of CH 4 on clean and oxygen modified Pt{111} and Pd{110} has been studied using molecular beam surface scattering. The absolute dissociation probability of CH 4 was measured as a function of the incident normal energy ( E) and the surface temperature ( Ts). The results from clean Pt{111} and Pd{110} are consistent with a direct dissociation mechanism. The dissociative chemisorption dynamics of CH 4 is addressed by using quantum mechanical and statistical models. The influence of adsorbed oxygen on the dissociative adsorption of CH 4 on both Pt{111} and Pd{110} shows that the dissociation probability decreases linearly with increasing oxygen coverage.

Temperature-dependent optical properties of gold nanoparticles coated with a charged diblock copolymer and an uncharged triblock copolymer.

PubMed

Volden, Sondre; Kjøniksen, Anna-Lena; Zhu, Kaizheng; Genzer, Jan; Nyström, Bo; Glomm, Wilhelm R

2010-02-23

We demonstrate that the optical properties of gold nanoparticles can be used to detect and follow stimuli-induced changes in adsorbed macromolecules. Specifically, we investigate thermal response of anionic diblock and uncharged triblock copolymers based on poly(N-isopropylacrylamide) (PNIPAAM) blocks adsorbed onto gold nanoparticles and planar gold surfaces in a temperature range between 25 and 60 degrees C. By employing a palette of analytical probes, including UV-visible spectroscopy, dynamic light scattering, fluorescence, and quartz crystal microbalance with dissipation monitoring, we establish that while the anionic copolymer forms monolayers at both low and high temperature, the neutral copolymer adsorbs as a monolayer at low temperatures and forms multilayers above the cloud point (T(C)). Raising the temperature above T(C) severely affects the optical properties of the gold particle/polymer composites, expelling associated water and altering the immediate surroundings of the gold nanoparticles. This effect, stronger for the uncharged polymer, is related to the amount of polymer adsorbed on the surface, where a denser shell influences the surface plasmon band to a greater degree. This is corroborated with light scattering experiments, which reveal that flocculation of the neutral polymer-coated particles occurs at high temperatures. The flocculation behavior of the neutral copolymer on planar gold surfaces results in multilayer formation. The observed effects are discussed within the framework of the Mie-Drude theory.

Assessment of femtosecond laser induced periodic surface structures on polymer films.

PubMed

Rebollar, Esther; Vázquez de Aldana, Javier R; Martín-Fabiani, Ignacio; Hernández, Margarita; Rueda, Daniel R; Ezquerra, Tiberio A; Domingo, Concepción; Moreno, Pablo; Castillejo, Marta

2013-07-21

In this work we present the formation of laser induced periodic surface structures (LIPSS) on spin-coated thin films of several model aromatic polymers including poly(ethylene terephthalate), poly(trimethylene terephthalate) and poly carbonate bis-phenol A upon irradiation with femtosecond pulses of 795 and 265 nm at fluences well below the ablation threshold. LIPSS are formed with period lengths similar to the laser wavelength and parallel to the direction of the laser polarization vector. Formation of LIPSS upon IR irradiation at 795 nm, a wavelength at which the polymers absorb weakly, contrasts with the absence of LIPSS in this spectral range upon irradiation with nanosecond pulses. Real and reciprocal space characterization of LIPSS obtained by Atomic Force Microscopy (AFM) and Grazing Incidence Small Angle X-ray Scattering (GISAXS), respectively, yields well correlated morphological information. Comparison of experimental and simulated GISAXS patterns suggests that LIPSS can be suitably described considering a quasi-one-dimensional paracrystalline lattice and that irradiation parameters have an influence on the order of such a lattice. Fluorescence measurements, after laser irradiation, provide indirect information about dynamics and structure of the polymer at the molecular level. Our results indicate that the LIPSS are formed by interference of the incident and surface scattered waves. As a result of this process, heating of the polymer surface above its glass transition temperature takes place enabling LIPSS formation.

Non-Markovian dynamics of a qubit due to single-photon scattering in a waveguide

NASA Astrophysics Data System (ADS)

Fang, Yao-Lung L.; Ciccarello, Francesco; Baranger, Harold U.

2018-04-01

We investigate the open dynamics of a qubit due to scattering of a single photon in an infinite or semi-infinite waveguide. Through an exact solution of the time-dependent multi-photon scattering problem, we find the qubit's dynamical map. Tools of open quantum systems theory allow us then to show the general features of this map, find the corresponding non-Linbladian master equation, and assess in a rigorous way its non-Markovian nature. The qubit dynamics has distinctive features that, in particular, do not occur in emission processes. Two fundamental sources of non-Markovianity are present: the finite width of the photon wavepacket and the time delay for propagation between the qubit and the end of the semi-infinite waveguide.

Studies of protein-protein and protein-water interactions by small angle x-ray scattering, terahertz spectroscopy, ASMOS, and computer simulation

NASA Astrophysics Data System (ADS)

Kim, Seung Joong

The protein folding problem has been one of the most challenging subjects in biological physics due to its complexity. Energy landscape theory based on statistical mechanics provides a thermodynamic interpretation of the protein folding process. We have been working to answer fundamental questions about protein-protein and protein-water interactions, which are very important for describing the energy landscape surface of proteins correctly. At first, we present a new method for computing protein-protein interaction potentials of solvated proteins directly from SAXS data. An ensemble of proteins was modeled by Metropolis Monte Carlo and Molecular Dynamics simulations, and the global X-ray scattering of the whole model ensemble was computed at each snapshot of the simulation. The interaction potential model was optimized and iterated by a Levenberg-Marquardt algorithm. Secondly, we report that terahertz spectroscopy directly probes hydration dynamics around proteins and determines the size of the dynamical hydration shell. We also present the sequence and pH-dependence of the hydration shell and the effect of the hydrophobicity. On the other hand, kinetic terahertz absorption (KITA) spectroscopy is introduced to study the refolding kinetics of ubiquitin and its mutants. KITA results are compared to small angle X-ray scattering, tryptophan fluorescence, and circular dichroism results. We propose that KITA monitors the rearrangement of hydrogen bonding during secondary structure formation. Finally, we present development of the automated single molecule operating system (ASMOS) for a high throughput single molecule detector, which levitates a single protein molecule in a 10 microm diameter droplet by the laser guidance. I also have performed supporting calculations and simulations with my own program codes.

A Backscattering Enhanced Microwave Canopy Scattering Model Based On MIMICS

NASA Astrophysics Data System (ADS)

Shen, X.; Hong, Y.; Qin, Q.; Chen, S.; Grout, T.

2010-12-01

For modeling microwave scattering of vegetated areas, several microwave canopy scattering models, based on the vectorized radiative transfer equation (VRT) that use different solving techniques, have been proposed in the past three decades. As an iterative solution of VRT at low orders, the Michigan Microwave Canopy Scattering Model (MIMICS) gives an analytical expression for calculating scattering as long as the volume scattering is not too strong. The most important usage of such models is to predict scattering in the backscattering direction. Unfortunately, the simplified assumption of MIMICS is that the scattering between the ground and trunk layers only includes the specular reflection. As a result, MIMICS includes a dominant coherent term which vanishes in the backscattering direction because this term contains a delta function factor of zero in this direction. This assumption needs reconsideration for accurately calculating the backscattering. In the framework of MIMICS, any incoherent terms that involve surface scattering factors must at least undergo surface scattering twice and volume scattering once. Therefore, these incoherent terms are usually very weak. On the other hand, due to the phenomenon of backscattering enhancement, the surface scattering in the backscattering direction is very strong compared to most other directions. Considering the facts discussed above, it is reasonable to add a surface backscattering term to the last equation of the boundary conditions of MIMICS. More terms appear in the final result including a backscattering coherent term which enhances the backscattering. The modified model is compared with the original MIMICS (version 1.0) using JPL/AIRSAR data from NASA Campaign Soil Moisture Experimental 2003 (SMEX03) and Washita92. Significant improvement is observed.

An accurate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption.

PubMed

Janke, Svenja M; Auerbach, Daniel J; Wodtke, Alec M; Kandratsenka, Alexander

2015-09-28

We have constructed a potential energy surface (PES) for H-atoms interacting with fcc Au(111) based on fitting the analytic form of the energy from Effective Medium Theory (EMT) to ab initio energy values calculated with density functional theory. The fit used input from configurations of the H-Au system with Au atoms at their lattice positions as well as configurations with the Au atoms displaced from their lattice positions. It reproduces the energy, in full dimension, not only for the configurations used as input but also for a large number of additional configurations derived from ab initio molecular dynamics (AIMD) trajectories at finite temperature. Adiabatic molecular dynamics simulations on this PES reproduce the energy loss behavior of AIMD. EMT also provides expressions for the embedding electron density, which enabled us to develop a self-consistent approach to simulate nonadiabatic electron-hole pair excitation and their effect on the motion of the incident H-atoms. For H atoms with an energy of 2.7 eV colliding with Au, electron-hole pair excitation is by far the most important energy loss pathway, giving an average energy loss ≈3 times that of the adiabatic case. This increased energy loss enhances the probability of the H-atom remaining on or in the Au slab by a factor of 2. The most likely outcome for H-atoms that are not scattered also depends prodigiously on the energy transfer mechanism; for the nonadiabatic case, more than 50% of the H-atoms which do not scatter are adsorbed on the surface, while for the adiabatic case more than 50% pass entirely through the 4 layer simulation slab.

Energy partitioning in polyatomic chemical reactions: Quantum state resolved studies of highly exothermic atom abstraction reactions from molecules in the gas phase and at the gas-liquid interface

NASA Astrophysics Data System (ADS)

Zolot, Alexander M.

This thesis recounts a series of experiments that interrogate the dynamics of elementary chemical reactions using quantum state resolved measurements of gas-phase products. The gas-phase reactions F + HCl → HF + Cl and F + H2O → HF + OH are studied using crossed supersonic jets under single collision conditions. Infrared (IR) laser absorption probes HF product with near shot-noise limited sensitivity and high resolution, capable of resolving rovibrational states and Doppler lineshapes. Both reactions yield inverted vibrational populations. For the HCl reaction, strongly bimodal rotational distributions are observed, suggesting microscopic branching of the reaction mechanism. Alternatively, such structure may result from a quantum-resonance mediated reaction similar to those found in the well-characterized F + HD system. For the H2O reaction, a small, but significant, branching into v = 2 is particularly remarkable because this manifold is accessible only via the additional center of mass collision energy in the crossed jets. Rotationally hyperthermal HF is also observed. Ab initio calculations of the transition state geometry suggest mechanisms for both rotational and vibrational excitation. Exothermic chemical reaction dynamics at the gas-liquid interface have been investigated by colliding a supersonic jet of F atoms with liquid squalane (C30H62), a low vapor pressure hydrocarbon compatible with the high vacuum environment. IR spectroscopy provides absolute HF( v,J) product densities and Doppler resolved velocity component distributions perpendicular to the surface normal. Compared to analogous gas-phase F + hydrocarbon reactions, the liquid surface is a more effective "heat sink," yet vibrationally excited populations reveal incomplete thermal accommodation with the surface. Non-Boltzmann J-state populations and hot Doppler lineshapes that broaden with HF excitation indicate two competing scattering mechanisms: (i) a direct reactive scattering channel, whereby newly formed molecules leave the surface without equilibrating, and (ii) a partially accommodated fraction that shares vibrational, rotational, and translational energy with the liquid surface before returning to the gas phase. Finally, a velocity map ion imaging apparatus has been implemented to investigate reaction dynamics in crossed molecular beams. Resonantly enhanced multiphoton ionization (REMPI) results in rotational, vibrational, and electronic state selectivity. Velocity map imaging measurements provide differential cross sections and information about the internal energy distribution of the undetected collision partner.

Structural and mechanical properties of cardiolipin lipid bilayers determined using neutron spin echo, small angle neutron and X-ray scattering, and molecular dynamics simulations

DOE PAGES

Pan, Jianjun; Cheng, Xiaolin; Sharp, Melissa; ...

2014-10-29

We report that the detailed structural and mechanical properties of a tetraoleoyl cardiolipin (TOCL) bilayer were determined using neutron spin echo (NSE) spectroscopy, small angle neutron and X-ray scattering (SANS and SAXS, respectively), and molecular dynamics (MD) simulations. We used MD simulations to develop a scattering density profile (SDP) model, which was then utilized to jointly refine SANS and SAXS data. In addition to commonly reported lipid bilayer structural parameters, component distributions were obtained, including the volume probability, electron density and neutron scattering length density.

Filamentation of ultrashort light pulses in a liquid scattering medium

NASA Astrophysics Data System (ADS)

Jukna, V.; Tamošauskas, G.; Valiulis, G.; Aputis, M.; Puida, M.; Ivanauskas, F.; Dubietis, A.

2009-01-01

We have studied filamentation of 1-ps laser pulses in a scattering medium (aqueous suspension of 2-μm polystyrene microspheres) and compared filamentation dynamics to that in pure water. Our results indicate that light scattering does not alter filamentation dynamics in general, but rather results in farther position of the nonlinear focus, shorter filament length, and the development of speckle structure in the peripheral part of the beam. The experimental observations are qualitatively reproduced by the numerical model which accounts for diffraction, self-focusing, multiphoton absorption, and light scattering introduced through a stochastic diffusion and diffraction term.

Love-to-Rayleigh Conversions and Seismic Anisotropy in Cascadia

NASA Astrophysics Data System (ADS)

Rieger, Duayne Matthew

Seismic anisotropy is often attributed to the development of lattice-preferred orientation (LPO) of olivine crystals in peridotite, induced by the dislocation creep component of mantle deformation (Karato et al., 2008; Ribe, 1992). Mantle-flow-induced seismic anisotropy is often modeled in the simple form of hexagonal symmetry, where the anisotropic volume is uniaxially fast or slow. This relationship between seismic anisotropy and mantle deformation allows for the mapping of mantle dynamics using measurements of seismic anisotropy. Presently, methods of measuring seismic anisotropy in Earth's mantle include shear-wave splitting and surface-wave tomography. These methods are tuned to seismically fast axes laying in the horizontal or surface-tangent plane and are limited in discerning clipping seismic fast axes. This is a shortcoming. It is reasonable to suspect the presence of dipping seismic fast axes induced by mantle flow in several tectonic regimes such as subduction zones. The slab rollback model of the subduction zone system has been argued to exhibit trench-parallel subslab anisotropy due to the lateral evacuation of the subslab mantle material (Hall et al., 2000; Russo and Silver, 1994). This model has been emboldened by the dominance of trench-parallel shear-wave-splitting measurements in the subslab mantle of global subduction zones. This model has significant geodynamic implications, requiring viscous decoupling between the subslab mantle and the sub-ducting slab. The Cascadian subduction zone is of particular scientific interest. While experiencing slab rollback (Zandt and Humphreys, 2008), trench-perpendicular shear-wave-splitting measurements are observed in the subslab mantle of Cascadia (Currie et al., 2004; Eakin et al., 2010; Long and Silver, 2008; 2009). This suggests either viscous coupling resulting in slab-entrained flow or the presence of an alternate relationship between finite strain in the mantle and seismic anisotropy. The ability to discern a clipping anisotropic axis would help gain insight into the mantle dynamics of regions such as Cascadia. Lateral gradients of seismic anisotropy in Earth's upper mantle induce coupling among Earth's spheroidal and toroidal normal modes. This coupling can manifest as observable surface-wave polarization anomalies resulting from Love to Rayleigh wave conversions. These Love to Rayleigh conversions are known in the literature as Quasi-Love (QL) waves (Park and Yu, 1992) and are sensitive to both the strike and the dip of an anisotropic symmetry axis. In this dissertation I investigate the phenomenology of QL surface-wave scattering, including its sensitivity to the type and orientation of seismic anisotropy. I then apply my findings to observations of QL wave scattering in Cascada in order to further constrain subslab mantle anisotropy in the region. First, I make initial observations and confirm the presence of QL scattering in Cascada and the western U.S. using data recorded on USArray. I then move on to develop an algorithm to model efficiently QL wave scattering in the presence of 3-dimensional anisotropic structure. Using this forward-modeling algorithm, I investigate the dependence of QL wave scattering on the type and orientation of seismic Anisotropy. I find that P and S anisotropies exhibit independent effects on scattering. Scattering due to S anisotropy is stronger than that due to P anisotropy for all orientations and dominates in the observed scattering pattern. Both the phase and amplitude of the QL wave is dependent on the orientation (strike and dip) of the symmetry axis relative to the incident propagation azimuth of the source-receiver great-circle path. Due to this, the orientation of the anisotropic symmetry axis provides a distinct signature which is observable in the variation of QL wave scattering with wave-propagation azimuth. Finally, using data recorded on USArray, I observe the variation in QL wave scattering with propagation azimuth. I then attempt to forward-model the observed behavior using the algorithm developed earlier. The best-fitting model suggests coherent trench-perpendicular mantle anisotropy with an eastward dip in the sublsab mantle of the Cascadian subduction zone. The resulting anisotropic model adds confidence to the entrained subslab mantle-flow model for Cascadia and further refutes the 3-D return-flow model associated with slab rollback.

Modeling emission lag after photoexcitation

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

Jensen, Kevin L.; Petillo, John J.; Ovtchinnikov, Serguei

A theoretical model of delayed emission following photoexcitation from metals and semiconductors is given. Its numerical implementation is designed for beam optics codes used to model photocathodes in rf photoinjectors. The model extends the Moments approach for predicting photocurrent and mean transverse energy as moments of an emitted electron distribution by incorporating time of flight and scattering events that result in emission delay on a sub-picosecond level. The model accounts for a dynamic surface extraction field and changes in the energy distribution and time of emission as a consequence of the laser penetration depth and multiple scattering events during transport.more » Usage in the Particle-in-Cell code MICHELLE to predict the bunch shape and duration with or without laser jitter is given. The consequences of delayed emission effects for ultra-short pulses are discussed.« less

Modeling emission lag after photoexcitation

DOE PAGES

Jensen, Kevin L.; Petillo, John J.; Ovtchinnikov, Serguei; ...

2017-10-28

A theoretical model of delayed emission following photoexcitation from metals and semiconductors is given. Its numerical implementation is designed for beam optics codes used to model photocathodes in rf photoinjectors. The model extends the Moments approach for predicting photocurrent and mean transverse energy as moments of an emitted electron distribution by incorporating time of flight and scattering events that result in emission delay on a sub-picosecond level. The model accounts for a dynamic surface extraction field and changes in the energy distribution and time of emission as a consequence of the laser penetration depth and multiple scattering events during transport.more » Usage in the Particle-in-Cell code MICHELLE to predict the bunch shape and duration with or without laser jitter is given. The consequences of delayed emission effects for ultra-short pulses are discussed.« less

Microjets and coated wheels: versatile tools for exploring collisions and reactions at gas-liquid interfaces.

PubMed

Faust, Jennifer A; Nathanson, Gilbert M

2016-07-07

This tutorial review describes experimental aspects of two techniques for investigating collisions and reactions at the surfaces of liquids in vacuum. These gas-liquid scattering experiments provide insights into the dynamics of interfacial processes while minimizing interference from vapor-phase collisions. We begin with a historical survey and then compare attributes of the microjet and coated-wheel techniques, developed by Manfred Faubel and John Fenn, respectively, for studies of high- and low-vapor pressure liquids in vacuum. Our objective is to highlight the strengths and shortcomings of each technique and summarize lessons we have learned in using them for scattering and evaporation experiments. We conclude by describing recent microjet studies of energy transfer between O2 and liquid hydrocarbons, HCl dissociation in salty water, and super-Maxwellian helium evaporation.

Magnetic Alignment of Block Copolymer Microdomains by Intrinsic Chain Anisotropy.

PubMed

Rokhlenko, Yekaterina; Gopinadhan, Manesh; Osuji, Chinedum O; Zhang, Kai; O'Hern, Corey S; Larson, Steven R; Gopalan, Padma; Majewski, Paweł W; Yager, Kevin G

2015-12-18

We examine the role of intrinsic chain susceptibility anisotropy in magnetic field directed self-assembly of a block copolymer using in situ x-ray scattering. Alignment of a lamellar mesophase is observed on cooling across the disorder-order transition with the resulting orientational order inversely proportional to the cooling rate. We discuss the origin of the susceptibility anisotropy, Δχ, that drives alignment and calculate its magnitude using coarse-grained molecular dynamics to sample conformations of surface-tethered chains, finding Δχ≈2×10^{-8}. From field-dependent scattering data, we estimate that grains of ≈1.2  μm are present during alignment. These results demonstrate that intrinsic anisotropy is sufficient to support strong field-induced mesophase alignment and suggest a versatile strategy for field control of orientational order in block copolymers.

Surface morphology evolution during plasma etching of silicon: roughening, smoothing and ripple formation

NASA Astrophysics Data System (ADS)

Ono, Kouichi; Nakazaki, Nobuya; Tsuda, Hirotaka; Takao, Yoshinori; Eriguchi, Koji

2017-10-01

Atomic- or nanometer-scale roughness on feature surfaces has become an important issue to be resolved in the fabrication of nanoscale devices in industry. Moreover, in some cases, smoothing of initially rough surfaces is required for planarization of film surfaces, and controlled surface roughening is required for maskless fabrication of organized nanostructures on surfaces. An understanding, under what conditions plasma etching results in surface roughening and/or smoothing and what are the mechanisms concerned, is of great technological as well as fundamental interest. In this article, we review recent developments in the experimental and numerical study of the formation and evolution of surface roughness (or surface morphology evolution such as roughening, smoothing, and ripple formation) during plasma etching of Si, with emphasis being placed on a deeper understanding of the mechanisms or plasma-surface interactions that are responsible for. Starting with an overview of the experimental and theoretical/numerical aspects concerned, selected relevant mechanisms are illustrated and discussed primarily on the basis of systematic/mechanistic studies of Si etching in Cl-based plasmas, including noise (or stochastic roughening), geometrical shadowing, surface reemission of etchants, micromasking by etch inhibitors, and ion scattering/chanelling. A comparison of experiments (etching and plasma diagnostics) and numerical simulations (Monte Carlo and classical molecular dynamics) indicates a crucial role of the ion scattering or reflection from microscopically roughened feature surfaces on incidence in the evolution of surface roughness (and ripples) during plasma etching; in effect, the smoothing/non-roughening condition is characterized by reduced effects of the ion reflection, and the roughening-smoothing transition results from reduced ion reflections caused by a change in the predominant ion flux due to that in plasma conditions. Smoothing of initially rough surfaces as well as non-roughening of initially planar surfaces during etching (normal ion incidence) and formation of surface ripples by plasma etching (off-normal ion incidence) are also presented and discussed in this context.

Surface Plasmon-Coupled Directional Enhanced Raman Scattering by Means of the Reverse Kretschmann Configuration.

PubMed

Huo, Si-Xin; Liu, Qian; Cao, Shuo-Hui; Cai, Wei-Peng; Meng, Ling-Yan; Xie, Kai-Xin; Zhai, Yan-Yun; Zong, Cheng; Yang, Zhi-Lin; Ren, Bin; Li, Yao-Qun

2015-06-04

Surface-enhanced Raman scattering (SERS) is a unique analytical technique that provides fingerprint spectra, yet facing the obstacle of low collection efficiency. In this study, we demonstrated a simple approach to measure surface plasmon-coupled directional enhanced Raman scattering by means of the reverse Kretschmann configuration (RK-SPCR). Highly directional and p-polarized Raman scattering of 4-aminothiophenol (4-ATP) was observed on a nanoparticle-on-film substrate at 46° through the prism coupler with a sharp angle distribution (full width at half-maximum of ∼3.3°). Because of the improved collection efficiency, the Raman scattering signal was enhanced 30-fold over the conventional SERS mode; this was consistent with finite-difference time-domain simulations. The effect of nanoparticles on the coupling efficiency of propagated surface plasmons was investigated. Possessing straightforward implementation and directional enhancement of Raman scattering, RK-SPCR is anticipated to simplify SERS instruments and to be broadly applicable to biochemical assays.

Single Molecule Spectroelectrochemistry of Interfacial Charge Transfer Dynamics In Hybrid Organic Solar Cell

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

Pan, Shanlin

2014-11-16

Our research under support of this DOE grant is focused on applied and fundamental aspects of model organic solar cell systems. Major accomplishments are: 1) we developed a spectroelectorchemistry technique of single molecule single nanoparticle method to study charge transfer between conjugated polymers and semiconductor at the single molecule level. The fluorescence of individual fluorescent polymers at semiconductor surfaces was shown to exhibit blinking behavior compared to molecules on glass substrates. Single molecule fluorescence excitation anisotropy measurements showed the conformation of the polymer molecules did not differ appreciably between glass and semiconductor substrates. The similarities in molecular conformation suggest thatmore » the observed differences in blinking activity are due to charge transfer between fluorescent polymer and semiconductor, which provides additional pathways between states of high and low fluorescence quantum efficiency. Similar spectroelectrochemistry work has been done for small organic dyes for understand their charge transfer dynamics on various substrates and electrochemical environments; 2) We developed a method of transferring semiconductor nanoparticles (NPs) and graphene oxide (GO) nanosheets into organic solvent for a potential electron acceptor in bulk heterojunction organic solar cells which employed polymer semiconductor as the electron donor. Electron transfer from the polymer semiconductor to semiconductor and GO in solutions and thin films was established through fluorescence spectroscopy and electroluminescence measurements. Solar cells containing these materials were constructed and evaluated using transient absorption spectroscopy and dynamic fluorescence techniques to understand the charge carrier generation and recombination events; 3) We invented a spectroelectorchemistry technique using light scattering and electroluminescence for rapid size determination and studying electrochemistry of single NPs in an electrochemical cell. For example, we are able to use this technique to track electroluminescence of single Au NPs, and the electrodeposition of individual Ag NPs in-situ. These metallic NPs are useful to enhance light harvesting in organic photovoltaic systems. The scattering at the surface of an indium tin oxide (ITO) working electrode was measured during a potential sweep. Utilizing Mie scattering theory and high resolution scanning electron microscopy (SEM), the scattering data were used to calculate current-potential curves depicting the electrodeposition of individual Ag NPs. The oxidation of individual presynthesized and electrodeposited Ag NPs was also investigated using fluorescence and DFS microscopies. Our work has produced 1 US provisional patent, 15 published manuscripts, 1 submitted and two additional in-writing manuscripts. 5 graduate students, 1 postdoctoral student, 1 visiting professor, and two undergraduate students have received research training in the area of electrochemistry and optical spectroscopy under support of this award.« less

Cloud Effects in Hyperspectral Imagery from First-Principles Scene Simulations

DTIC Science & Technology

2009-01-01

SPIE. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, or distribution to multiple locations...scattering and absorption, scattering events, surface scattering with material-dependent bidirectional reflectances, multiple surface adjacency...aerosols or clouds, they may be absorbed, or they may reflect off the ground or an object. A given photon may undergo multiple scattering events

The UV reflectance of Patroclus: Exploring the surface composition and origins of Jupiter Trojans

NASA Astrophysics Data System (ADS)

Molyneux, Pippa

2017-08-01

(617) Patroclus is a binary system comprising two almost equally sized Trojan asteroids, Patroclus and Menoetius. (617) Patroclus has never been observed in the UV spectral region, which contains important diagnostic features of major Trojan surface constituents inferred from fits to visible-near IR spectra. Previous spectral observations have not been spatially resolved, precluding a direct spectral comparison of the two bodies. We propose to obtain full surface UV reflectance maps of both Patroclus and Menoetius using the STIS G230L mode, to search for characteristic absorption features of silicates, carbons/graphites and NH3, which together make up the major inferred Jupiter Trojan surface constituents, and for signs of ''spectral bluing'' that occurs for space-weathered objects. The Jupiter Trojans are believed to represent the most readily accessible Kuiper Belt material in the solar system, having been scattered from that region to their current orbits following a dynamical instability. A direct spectral comparison of Patroclus and Menoetius, indicating whether the objects share a common origin and evolution, will explore the hypothesis that the system is a rare binary survivor of this scattering. (617) Patroclus is also a target of the upcoming Lucy mission, and constraints on surface composition would represent a valuable input to instrument configuration and observation planning work for the mission. As Lucy will not carry a UV instrument, the proposed observations would remain unique and complementary to the results of the mission.

The biomolecular corona of nanoparticles in circulating biological media

NASA Astrophysics Data System (ADS)

Pozzi, D.; Caracciolo, G.; Digiacomo, L.; Colapicchioni, V.; Palchetti, S.; Capriotti, A. L.; Cavaliere, C.; Zenezini Chiozzi, R.; Puglisi, A.; Laganà, A.

2015-08-01

When nanoparticles come into contact with biological media, they are covered by a biomolecular `corona', which confers a new identity to the particles. In all the studies reported so far nanoparticles are incubated with isolated plasma or serum that are used as a model for protein adsorption. Anyway, bodily fluids are dynamic in nature so the question arises on whether the incubation protocol, i.e. dynamic vs. static incubation, could affect the composition and structure of the biomolecular corona. Here we let multicomponent liposomes interact with fetal bovine serum (FBS) both statically and dynamically, i.e. in contact with circulating FBS (~40 cm s-1). The structure and composition of the liposome-protein corona, as determined by dynamic light scattering, electrophoretic light scattering and liquid chromatography tandem mass spectrometry, were found to be dependent on the incubation protocol. Specifically, following dynamic exposure to FBS, multicomponent liposomes were less enriched in complement proteins and appreciably more enriched in apolipoproteins and acute phase proteins (e.g. alpha-1-antitrypsin and inter-alpha-trypsin inhibitor heavy chain H3) that are involved in relevant interactions between nanoparticles and living systems. Supported by our results, we speculate that efficient predictive modeling of nanoparticle behavior in vivo will require accurate knowledge of nanoparticle-specific protein fingerprints in circulating biological media.When nanoparticles come into contact with biological media, they are covered by a biomolecular `corona', which confers a new identity to the particles. In all the studies reported so far nanoparticles are incubated with isolated plasma or serum that are used as a model for protein adsorption. Anyway, bodily fluids are dynamic in nature so the question arises on whether the incubation protocol, i.e. dynamic vs. static incubation, could affect the composition and structure of the biomolecular corona. Here we let multicomponent liposomes interact with fetal bovine serum (FBS) both statically and dynamically, i.e. in contact with circulating FBS (~40 cm s-1). The structure and composition of the liposome-protein corona, as determined by dynamic light scattering, electrophoretic light scattering and liquid chromatography tandem mass spectrometry, were found to be dependent on the incubation protocol. Specifically, following dynamic exposure to FBS, multicomponent liposomes were less enriched in complement proteins and appreciably more enriched in apolipoproteins and acute phase proteins (e.g. alpha-1-antitrypsin and inter-alpha-trypsin inhibitor heavy chain H3) that are involved in relevant interactions between nanoparticles and living systems. Supported by our results, we speculate that efficient predictive modeling of nanoparticle behavior in vivo will require accurate knowledge of nanoparticle-specific protein fingerprints in circulating biological media. Electronic supplementary information (ESI) available: Table S1: estimation of the corona thickness, sk, of elementary units (liposome-protein corona) clustered in k-fold equilibrium aggregates (t > 15 min). Tables S2 and S3: the full list of the most abundant corona proteins identified on the surface of multicomponent liposomes following dynamic and static incubation with fetal bovine serum. Table S4: the list of the unique proteins bound to MC liposomes following 90 min incubation with FBS under dynamic and static incubation. See DOI: 10.1039/c5nr03701h

Surface roughness scattering of electrons in bulk mosfets

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

Zuverink, Amanda Renee

2015-11-01

Surface-roughness scattering of electrons at the Si-SiO 2 interface is a very important consideration when analyzing Si metal-oxide-semiconductor field-effect transistors (MOSFETs). Scattering reduces the mobility of the electrons and degrades the device performance. 250-nm and 50-nm bulk MOSFETs were simulated with varying device parameters and mesh sizes in order to compare the effects of surface-roughness scattering in multiple devices. The simulation framework includes the ensemble Monte Carlo method used to solve the Boltzmann transport equation coupled with a successive over-relaxation method used to solve the two-dimensional Poisson's equation. Four methods for simulating the surface-roughness scattering of electrons were implemented onmore » both devices and compared: the constant specularity parameter, the momentum-dependent specularity parameter, and the real-space-roughness method with both uniform and varying electric fields. The specularity parameter is the probability of an electron scattering speculariy from a rough surface. It can be chosen as a constant, characterizing partially diffuse scattering of all electrons from the surface the same way, or it can be momentum dependent, where the size of rms roughness and the normal component of the electron wave number determine the probability of electron-momentum randomization. The real-space rough surface method uses the rms roughness height and correlation length of an actual MOSFET to simulate a rough interface. Due to their charge, electrons scatter from the electric field and not directly from the surface. If the electric field is kept uniform, the electrons do not perceive the roughness and scatter as if from a at surface. However, if the field is allowed to vary, the electrons scatter from the varying electric field as they would in a MOSFET. These methods were implemented for both the 50-nm and 250-nm MOSFETs, and using the rms roughness heights and correlation lengths for real devices. The current-voltage and mobility-electric field curves were plotted for each method on the two devices and compared. The conclusion is that the specularity-parameter methods are valuable as simple models for relatively smooth interfaces. However, they have limitations, as they cannot accurately describe the drastic reduction in the current and the electron mobility that occur in MOSFETs with very rough Si-SiO 2 interfaces.« less

ERS-1 and Seasat scatterometer measurements of ocean winds: Model functions and the directional distribution of short waves

NASA Technical Reports Server (NTRS)

Freilich, Michael H.; Dunbar, R. Scott

1993-01-01

Calculation of accurate vector winds from scatterometers requires knowledge of the relationship between backscatter cross-section and the geophysical variable of interest. As the detailed dynamics of wind generation of centimetric waves and radar-sea surface scattering at moderate incidence angles are not well known, empirical scatterometer model functions relating backscatter to winds must be developed. Less well appreciated is the fact that, given an accurate model function and some knowledge of the dominant scattering mechanisms, significant information on the amplitudes and directional distributions of centimetric roughness elements on the sea surface can be inferred. accurate scatterometer model functions can thus be used to investigate wind generation of short waves under realistic conditions. The present investigation involves developing an empirical model function for the C-band (5.3 GHz) ERS-1 scatterometer and comparing Ku-band model functions with the C-band model to infer information on the two-dimensional spectrum of centimetric roughness elements in the ocean. The C-band model function development is based on collocations of global backscatter measurements with operational surface analyses produced by meteorological agencies. Strengths and limitations of the method are discussed, and the resulting model function is validated in part through comparison with the actual distributions of backscatter cross-section triplets. Details of the directional modulation as well as the wind speed sensitivity at C-band are investigated. Analysis of persistent outliers in the data is used to infer the magnitudes of non-wind effects (such as atmospheric stratification, swell, etc.). The ERS-1 C-band instrument and the Seasat Ku-band (14.6 GHz) scatterometer both imaged waves of approximately 3.4 cm wavelength assuming that Bragg scattering is the dominant mechanism. Comparisons of the C-band and Ku-band model functions are used both to test the validity of the postulated Bragg mechanism and to investigate the directional distribution of the imaged waves under a variety of conditions where Bragg scatter is dominant.

Wave optics simulation of statistically rough surface scatter

NASA Astrophysics Data System (ADS)

Lanari, Ann M.; Butler, Samuel D.; Marciniak, Michael; Spencer, Mark F.

2017-09-01

The bidirectional reflectance distribution function (BRDF) describes optical scatter from surfaces by relating the incident irradiance to the exiting radiance over the entire hemisphere. Laboratory verification of BRDF models and experimentally populated BRDF databases are hampered by sparsity of monochromatic sources and ability to statistically control the surface features. Numerical methods are able to control surface features, have wavelength agility, and via Fourier methods of wave propagation, may be used to fill the knowledge gap. Monte-Carlo techniques, adapted from turbulence simulations, generate Gaussian distributed and correlated surfaces with an area of 1 cm2 , RMS surface height of 2.5 μm, and correlation length of 100 μm. The surface is centered inside a Kirchhoff absorbing boundary with an area of 16 cm2 to prevent wrap around aliasing in the far field. These surfaces are uniformly illuminated at normal incidence with a unit amplitude plane-wave varying in wavelength from 3 μm to 5 μm. The resultant scatter is propagated to a detector in the far field utilizing multi-step Fresnel Convolution and observed at angles from -2 μrad to 2 μrad. The far field scatter is compared to both a physical wave optics BRDF model (Modified Beckmann Kirchhoff) and two microfacet BRDF Models (Priest, and Cook-Torrance). Modified Beckmann Kirchhoff, which accounts for diffraction, is consistent with simulated scatter for multiple wavelengths for RMS surface heights greater than λ/2. The microfacet models, which assume geometric optics, are less consistent across wavelengths. Both model types over predict far field scatter width for RMS surface heights less than λ/2.

Design of fiber optic probes for laser light scattering

NASA Technical Reports Server (NTRS)

Dhadwal, Harbans S.; Chu, Benjamin

1989-01-01

A quantitative analysis is presented of the role of optical fibers in laser light scattering. Design of a general fiber optic/microlens probe by means of ray tracing is described. Several different geometries employing an optical fiber of the type used in lightwave communications and a graded index microlens are considered. Experimental results using a nonimaging fiber optic detector probe show that due to geometrical limitations of single mode fibers, a probe using a multimode optical fiber has better performance, for both static and dynamic measurements of the scattered light intensity, compared with a probe using a single mode fiber. Fiber optic detector probes are shown to be more efficient at data collection when compared with conventional approaches to measurements of the scattered laser light. Integration of fiber optic detector probes into a fiber optic spectrometer offers considerable miniaturization of conventional light scattering spectrometers, which can be made arbitrarily small. In addition static and dynamic measurements of scattered light can be made within the scattering cell and consequently very close to the scattering center.

C-Phycocyanin Hydration Water Dynamics in the Presence of Trehalose: An Incoherent Elastic Neutron Scattering Study at Different Energy Resolutions

PubMed Central

Gabel, Frank; Bellissent-Funel, Marie-Claire

2007-01-01

We present a study of C-phycocyanin hydration water dynamics in the presence of trehalose by incoherent elastic neutron scattering. By combining data from two backscattering spectrometers with a 10-fold difference in energy resolution we extract a scattering law S(Q,ω) from the Q-dependence of the elastic intensities without sampling the quasielastic range. The hydration water is described by two dynamically different populations—one diffusing inside a sphere and the other diffusing quasifreely—with a population ratio that depends on temperature. The scattering law derived describes the experimental data from both instruments excellently over a large temperature range (235–320 K). The effective diffusion coefficient extracted is reduced by a factor of 10–15 with respect to bulk water at corresponding temperatures. Our approach demonstrates the benefits and the efficiency of using different energy resolutions in incoherent elastic neutron scattering over a large angular range for the study of biological macromolecules and hydration water. PMID:17350998

Numerical simulation of Bragg scattering of sound by surface roughness for different values of the Rayleigh parameter

NASA Astrophysics Data System (ADS)

Salin, M. B.; Dosaev, A. S.; Konkov, A. I.; Salin, B. M.

2014-07-01

Numerical simulation methods are described for the spectral characteristics of an acoustic signal scattered by multiscale surface waves. The methods include the algorithms for calculating the scattered field by the Kirchhoff method and with the use of an integral equation, as well as the algorithms of surface waves generation with allowance for nonlinear hydrodynamic effects. The paper focuses on studying the spectrum of Bragg scattering caused by surface waves whose frequency exceeds the fundamental low-frequency component of the surface waves by several octaves. The spectrum broadening of the backscattered signal is estimated. The possibility of extending the range of applicability of the computing method developed under small perturbation conditions to cases characterized by a Rayleigh parameter of ≥1 is estimated.

Reconfigurable topological photonic crystal

NASA Astrophysics Data System (ADS)

Shalaev, Mikhail I.; Desnavi, Sameerah; Walasik, Wiktor; Litchinitser, Natalia M.

2018-02-01

Topological insulators are materials that conduct on the surface and insulate in their interior due to non-trivial topology of the band structure. The edge states on the interface between topological (non-trivial) and conventional (trivial) insulators are topologically protected from scattering due to structural defects and disorders. Recently, it was shown that photonic crystals (PCs) can serve as a platform for realizing a scatter-free propagation of light waves. In conventional PCs, imperfections, structural disorders, and surface roughness lead to significant losses. The breakthrough in overcoming these problems is likely to come from the synergy of the topological PCs and silicon-based photonics technology that enables high integration density, lossless propagation, and immunity to fabrication imperfections. For many applications, reconfigurability and capability to control the propagation of these non-trivial photonic edge states is essential. One way to facilitate such dynamic control is to use liquid crystals (LCs), which allow to modify the refractive index with external electric field. Here, we demonstrate dynamic control of topological edge states by modifying the refractive index of a LC background medium. Background index is changed depending on the orientation of a LC, while preserving the topology of the system. This results in a change of the spectral position of the photonic bandgap and the topological edge states. The proposed concept might be implemented using conventional semiconductor technology, and can be used for robust energy transport in integrated photonic devices, all-optical circuity, and optical communication systems.

Self-aggregation of sodium dodecyl sulfate within (choline chloride + urea) deep eutectic solvent.

PubMed

Pal, Mahi; Rai, Rewa; Yadav, Anita; Khanna, Rajesh; Baker, Gary A; Pandey, Siddharth

2014-11-11

Deep eutectic solvents (DESs) have shown tremendous promise as green solvents with low toxicity and cost. Understanding molecular aggregation processes within DESs will not only enhance the application potential of these solvents but also help alleviate some of the limitations associated with them. Among DESs, those comprising choline chloride and appropriate hydrogen-bond donors are inexpensive and easy to prepare. On the basis of fluorescence probe, electrical conductivity, and surface tension experiments, we present the first clear lines of evidence for self-aggregation of an anionic surfactant within a DES containing a small fraction of water. Namely, well-defined assemblies of sodium dodecyl sulfate (SDS) apparently form in the archetype DES Reline comprising a 1:2 molar mixture of choline chloride and urea. Significant enhancement in the solubility of organic solvents that are otherwise not miscible in choline chloride-based DESs is achieved within Reline in the presence of SDS. The remarkably improved solubility of cyclohexane within SDS-added Reline is attributed to the presence of spontaneously formed cyclohexane-in-Reline microemulsions by SDS under ambient conditions. Surface tension, dynamic light scattering (DLS), small-angle X-ray scattering (SAXS), density, and dynamic viscosity measurements along with responses from the fluorescence dipolarity and microfluidity probes of pyrene and 1,3-bis(1-pyrenyl)propane are employed to characterize these aggregates. Such water-free oil-in-DES microemulsions are appropriately sized to be considered as a new type of nanoreactor.

Gaussian process model for extrapolation of scattering observables for complex molecules: From benzene to benzonitrile

NASA Astrophysics Data System (ADS)

Cui, Jie; Li, Zhiying; Krems, Roman V.

2015-10-01

We consider a problem of extrapolating the collision properties of a large polyatomic molecule A-H to make predictions of the dynamical properties for another molecule related to A-H by the substitution of the H atom with a small molecular group X, without explicitly computing the potential energy surface for A-X. We assume that the effect of the -H →-X substitution is embodied in a multidimensional function with unknown parameters characterizing the change of the potential energy surface. We propose to apply the Gaussian Process model to determine the dependence of the dynamical observables on the unknown parameters. This can be used to produce an interval of the observable values which corresponds to physical variations of the potential parameters. We show that the Gaussian Process model combined with classical trajectory calculations can be used to obtain the dependence of the cross sections for collisions of C6H5CN with He on the unknown parameters describing the interaction of the He atom with the CN fragment of the molecule. The unknown parameters are then varied within physically reasonable ranges to produce a prediction uncertainty of the cross sections. The results are normalized to the cross sections for He — C6H6 collisions obtained from quantum scattering calculations in order to provide a prediction interval of the thermally averaged cross sections for collisions of C6H5CN with He.

Surface Parameters of Titan Feature Classes From Cassini RADAR Backscatter Measurements

NASA Astrophysics Data System (ADS)

Wye, L. C.; Zebker, H. A.; Lopes, R. M.; Peckyno, R.; Le Gall, A.; Janssen, M. A.

2008-12-01

Multimode microwave measurements collected by the Cassini RADAR instrument during the spacecraft's first four years of operation form a fairly comprehensive set of radar backscatter data over a variety of Titan surface features. We use the real-aperture scatterometry processor to analyze the entire collection of active data, creating a uniformly-calibrated dataset that covers 93% of Titan's surface at a variety of viewing angles. Here, we examine how the measured backscatter response (radar reflectivity as a function of incidence angle) varies with surface feature type, such as dunes, cryovolcanic areas, and anomalous albedo terrain. We identify the feature classes using a combination of maps produced by the RADAR, ISS, and VIMS instruments. We then derive surface descriptors including roughness, dielectric constant, and degree of volume scatter. Radar backscatter on Titan is well-modeled as a superposition of large-scale surface scattering (quasispecular scattering) together with a combination of small-scale surface scattering and subsurface volume scattering (diffuse scattering). The viewing geometry determines which scattering mechanism is strongest. At low incidence angles, quasispecular scatter dominates the radar backscatter return. At higher incidence angles (angles greater than ~30°), diffuse scatter dominates the return. We use a composite model to separate the two scattering regimes; we model the quasispecular term with a combination of two traditional backscatter laws (we consider the Hagfors, Gaussian, and exponential models), following a technique developed by Sultan-Salem and Tyler [1], and we model the diffuse term, which encompasses both diffuse mechanisms, with a simple cosine power law. Using this total composite model, we analyze the backscatter curves of all features classes on Titan for which we have adequate angular coverage. In most cases, we find that the superposition of the Hagfors law with the exponential law best models the quasispecular response. A generalized geometric optics approach permits us to combine the best-fit parameters from each component of the composite model to yield a single value for the surface dielectric constant and RMS slope [1]. In this way, we map the relative variation of composition and wavelength-scale structure across the surface. We also map the variation of radar albedo across the analyzed features, as well as the relative prevalence of the different scattering mechanisms through the measured ratio of diffuse power to quasispecular power. These map products help to constrain how different geological processes might be interacting on a global scale. [1] A. K. Sultan-Salem, G. L. Tyler, JGR 112, 2007.

Evidences of Changes in Surface Electrostatic Charge Distribution during Stabilization of HPV16 Virus-Like Particles

PubMed Central

Vega, Juan F.; Vicente-Alique, Ernesto; Núñez-Ramírez, Rafael; Wang, Yang; Martínez-Salazar, Javier

2016-01-01

The stabilization of human papillomavirus type 16 virus-like particles has been examined by means of different techniques including dynamic and static light scattering, transmission electron microscopy and electrophoretic mobility. All these techniques provide different and often complementary perspectives about the aggregation process and generation of stabilized virus-like particles after a period of time of 48 hours at a temperature of 298 K. Interestingly, static light scattering results point towards a clear colloidal instability in the initial systems, as suggested by a negative value of the second virial coefficient. This is likely related to small repulsive electrostatic interactions among the particles, and in agreement with relatively small absolute values of the electrophoretic mobility and, hence, of the net surface charges. At this initial stage the small repulsive interactions are not able to compensate binding interactions, which tend to aggregate the particles. As time proceeds, an increase of the size of the particles is accompanied by strong increases, in absolute values, of the electrophoretic mobility and net surface charge, suggesting enhanced repulsive electrostatic interactions and, consequently, a stabilized colloidal system. These results show that electrophoretic mobility is a useful methodology that can be applied to screen the stabilization factors for virus-like particles during vaccine development. PMID:26885635

Alterations in nanoparticle protein corona by biological surfactants: impact of bile salts on β-lactoglobulin-coated gold nanoparticles.

PubMed

Winuprasith, Thunnalin; Chantarak, Sirinya; Suphantharika, Manop; He, Lili; McClements, David Julian

2014-07-15

The impact of biological surfactants (bile salts) on the protein (β-lactoglobulin) corona surrounding gold nanoparticles (200 nm) was studied using a variety of analytical techniques at pH 7: dynamic light scattering (DLS); particle electrophoresis (ζ-potential); UV-visible (UV) spectroscopy; transmission electron microscopy (TEM); and surface-enhanced Raman scattering (SERS). The bile salts adsorbed to the protein-coated nanoparticle surfaces and altered their interfacial composition, charge, and structure. SERS spectra of protein-coated nanoparticles after bile salt addition contained bands from both protein and bile salts, indicating that the protein was not fully displaced by the bile salts. UV, DLS and TEM techniques also indicated that the protein coating was not fully displaced from the nanoparticle surfaces. The impact of bile salts could be described by an orogenic mechanism: mixed interfaces were formed that consisted of islands of aggregated proteins surrounded by a sea of bile salts. This knowledge is useful for understanding the interactions of bile salts with protein-coated colloidal particles, which may be important for controlling the fate of colloidal delivery systems in the human gastrointestinal tract, or the gastrointestinal fate of ingested inorganic nanoparticles. Copyright © 2014 Elsevier Inc. All rights reserved.

Light-scattering studies of protein solutions: role of hydration in weak protein-protein interactions.

PubMed

Paliwal, A; Asthagiri, D; Abras, D; Lenhoff, A M; Paulaitis, M E

2005-09-01

We model the hydration contribution to short-range electrostatic/dispersion protein interactions embodied in the osmotic second virial coefficient, B(2), by adopting a quasi-chemical description in which water molecules associated with the protein are identified through explicit molecular dynamics simulations. These water molecules reduce the surface complementarity of highly favorable short-range interactions, and therefore can play an important role in mediating protein-protein interactions. Here we examine this quasi-chemical view of hydration by predicting the interaction part of B(2) and comparing our results with those derived from light-scattering measurements of B(2) for staphylococcal nuclease, lysozyme, and chymotrypsinogen at 25 degrees C as a function of solution pH and ionic strength. We find that short-range protein interactions are influenced by water molecules strongly associated with a relatively small fraction of the protein surface. However, the effect of these strongly associated water molecules on the surface complementarity of short-range protein interactions is significant, and must be taken into account for an accurate description of B(2). We also observe remarkably similar hydration behavior for these proteins despite substantial differences in their three-dimensional structures and spatial charge distributions, suggesting a general characterization of protein hydration.

Changes of polarimetric scattering characteristics of ALOS PALSAR caused by the 2011 Eruption of Shinmoe-dake Volcano

NASA Astrophysics Data System (ADS)

Ohkura, Hiroshi

Full polarimetric SAR images of ALOS PALSAR of Shinmoe-dake volcano in Japan were analyzed. The volcano erupted in January, 2011 and volcano ash deposited more than 10 cm in 12 km (2) and 1 m in 2 km (2) . Two images before and after the eruption were compared based on a point view of the four-component scattering model to detect changes of polarimetric scattering characteristics. The main detected changes are as follows. Total power of the four-component scattering model decreased on a farslope after the eruption. An incident angle on a farslope is larger than the angle on a foreslope. Decrease of surface roughness due to deposited volcanic ashes makes back-scattering smaller in the area of a larger incidence angle. However the rate of the double-bounce component got higher in a forest at the foot of a mountain slope and on a plain, where the ground surface is almost horizontal and the incident angle is relatively-large. Decrease of roughness of the forest floor increases forward scattering on the floor of the larger incident angle. This increases the double-bounced scattering due to bouncing back between the forest floor and trunks which stand "perpendicularly" on the almost horizontal forest floor. The rate of the surface scattering component got higher around an area where layover occurred. In the study area, most of layovers occurred at a ridge where an incidence angle was small. Decrease of surface roughness due to the ash deposit increases the surface scattering power in the area of the small incidence angle.

Visualizing characteristics of ocean data collected during the Shuttle Imaging Radar-B experiment

NASA Technical Reports Server (NTRS)

Tilley, David G.

1991-01-01

Topographic measurements of sea surface elevation collected by the Surface Contour Radar (SCR) during NASA's Shuttle Imaging Radar (SIR-B) experiment are plotted as three dimensional surface plots to observe wave height variance along the track of a P-3 aircraft. Ocean wave spectra were computed from rotating altimeter measurements acquired by the Radar Ocean Wave Spectrometer (ROWS). Fourier power spectra computed from SIR-B synthetic aperture radar (SAR) images of the ocean are compared to ROWS surface wave spectra. Fourier inversion of SAR spectra, after subtraction of spectral noise and modeling of wave height modulation, yields topography similar to direct measurements made by SCR. Visual perspectives on the SCR and SAR ocean data are compared. Threshold distinctions between surface elevation and texture modulations of SAR data are considered within the context of a dynamic statistical model of rough surface scattering. The result of these endeavors is insight as to the physical mechanism governing the imaging of ocean waves with SAR.

Electride Mediated Surface Enhanced Raman Scattering (SERS)

NASA Technical Reports Server (NTRS)

Anderson, Mark S. (Inventor)

2016-01-01

An electride may provide surface enhanced Raman scattering (SERS). The electride, a compound where the electrons serve as anions, may be a ceramic electride, such as a conductive ceramic derived from mayenite, or an organic electride, for example. The textured electride surface or electride particles may strongly enhance the Raman scattering of organic or other Raman active analytes. This may also provide a sensitive method for monitoring the chemistry and electronic environment at the electride surface. The results are evidence of a new class of polariton (i.e., a surface electride-polariton resonance mechanism) that is analogous to the surface plasmon-polariton resonance that mediates conventional SERS.

Niobium pentoxide: a promising surface-enhanced Raman scattering active semiconductor substrate

NASA Astrophysics Data System (ADS)

Shan, Yufeng; Zheng, Zhihui; Liu, Jianjun; Yang, Yong; Li, Zhiyuan; Huang, Zhengren; Jiang, Dongliang

2017-03-01

Surface-enhanced Raman scattering technique, as a powerful tool to identify the molecular species, has been severely restricted to the noble metals. The surface-enhanced Raman scattering substrates based on semiconductors would overcome the shortcomings of metal substrates and promote development of surface-enhanced Raman scattering technique in surface science, spectroscopy, and biomedicine studies. However, the detection sensitivity and enhancement effects of semiconductor substrates are suffering from their weak activities. In this work, a semiconductor based on Nb2O5 is reported as a new candidate for highly sensitive surface-enhanced Raman scattering detection of dye molecules. The largest enhancement factor value greater than 107 was observed with the laser excitation at 633 and 780 nm for methylene blue detection. As far as literature review shows, this is in the rank of the highest sensitivity among semiconductor materials; even comparable to the metal nanostructure substrates with "hot spots". The impressive surface-enhanced Raman scattering activities can be attributed to the chemical enhancement dominated by the photo-induced charge transfer, as well as the electromagnetic enhancement, which have been supported by the density-functional-theory and finite element method calculation results. The chemisorption of dye on Nb2O5 creates a new highest occupied molecular orbital and lowest unoccupied molecular orbital contributed by both fragments in the molecule-Nb2O5 system, which makes the charge transfer more feasible with longer excitation wavelength. In addition, the electromagnetic enhancement mechanism also accounts for two orders of magnitude enhancement in the overall enhancement factor value. This work has revealed Nb2O5 nanoparticles as a new semiconductor surface-enhanced Raman scattering substrate that is able to replace noble metals and shows great potentials applied in the fields of biology related.

Dynamics of Energy Transfer and Soft-Landing in Collisions of Protonated Dialanine with Perfluorinated Self-Assembled Monolayer Surfaces

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

Pratihar, Subha; Kohale, Swapnil C.; Bhakta, Dhruv G.

2014-11-21

Chemical dynamics simulations are reported which provide atomistic details of collisions of protonated dialanine, ala2-H+, with a perfluorinateted octanethiolate self-assembled monolayer (F-SAM ) surface. The simulations are performed at collisions energy Ei of 5.0, 13.5, 22.5, 30.00, and 70 eV, and incident angles 0o 0 (normal) and grazing 45o. Excellent agreement with experiment (J. Am. Chem. Soc. 2000, 122, 9703-9714) is found for both the average fraction and distribution of the collision energy transferred to the ala2-H+ internal degrees of freedom. The dominant pathway for this energy transfer is to ala2-H+ vibration, but for Ei = 5.0 eV ~20% ofmore » the energy transfer is to ala2-H+ rotation. Energy transfer to ala2-H+ rotation decreases with increase in Ei and becomes negligible at high Ei. Three types of collisions are observed in the simulations: i.e. those for which ala2-H+ (1) directly scatters off the F-SAM surface; (2) sticks/physisorbs on//in the surface, but desorbs within the 10 ps numerical integration of the simulations; and (3) remains trapped (i.e. soft-landed) on/in the surface when the simulations are terminated. Penetration of the F-SAM by ala2-H+ is important for the latter two types of events. The trapped trajectories are expected to have relatively long residence times on the surface, since a previous molecular dynamics simulation (J. Phys. Chem. B 2014, 118, 5577-5588) shows that thermally accommodated ala2-H+ ions have an binding energy with the F-SAM surface of at least ~15 kcal/mol.« less

Subjective Visual Performance and Objective Optical Quality With Intraocular Lens Glistening and Surface Light Scattering.

PubMed

Luo, Furong; Bao, Xuan; Qin, Yingyan; Hou, Min; Wu, Mingxing

2018-06-01

To evaluate the long-term effect of glistenings and surface light scattering of intraocular lenses (IOLs) on visual and optical performance after cataract surgery. Pseudophakic eyes that underwent standard phacoemulsification and two types of hydrophobic acrylic spherical IOL implantation without complications for at least 5 years were included in this retrospective study. Participants were divided into the glistenings, surface light scattering, and control groups according to the current condition of the IOLs. Then participants received a follow-up examination including uncorrected and corrected distance visual acuity (UDVA and CDVA), contrast sensitivity, straylight, and intraocular higher order aberrations, as well as point spread function (PSF) and modulation transfer function (MTF). A total of 140 eyes were included in the study. UDVA, CDVA, and glare sensitivity were not significantly different among the three groups (P > .05). However, compared with the control group, the IOLs of the glistenings and surface light scattering groups were associated with significantly lower contrast sensitivity under no glare conditions. Furthermore, eye with glistenings exhibited the highest straylight value (P < .05), whereas no difference was found between the surface light scattering and control groups. In contrast to the control group, the spherical aberration increased and the mean values of PSF and MTF decreased in the glistenings and surface light scattering groups. Both glistenings and surface light scattering tend to impair subjective visual performance, such as contrast sensitivity, and potentially affect objective optical quality, including straylight, spherical aberration, PSF, and MTF. [J Refract Surg. 2018;34(6):372-378.]. Copyright 2018, SLACK Incorporated.

NONLINEAR AND FIBER OPTICS: Transient stimulated thermal scattering in a field of quasiplanar counterpropagating pump beams

NASA Astrophysics Data System (ADS)

Arutyunov, Yu A.; Bagan, A. A.; Gerasimov, V. B.; Golyanov, A. V.; Ogluzdin, Valerii E.; Sugrobov, V. A.; Khizhnyak, A. I.

1990-04-01

Theoretical analyses and experimental studies are made of transient stimulated thermal scattering in a thermal nonlinear medium subjected to a field of counterpropagating quasiplane waves. The equations for the counterpropagating four-beam interaction are solved analytically for pairwise counterpropagating scattered waves using the constant pump wave intensity approximation. The conditions for the occurrence of an absolute instability of the scattered waves are determined and the angular dependence of their increment is obtained; these results are in good agreement with experimental data. An investigation is reported of the dynamics of spiky lasing in a laser with resonators coupled by a dynamic hologram in which stimulated thermal scattering is a source of radiation initiating lasing in the system as a whole.

Accurate Size and Size-Distribution Determination of Polystyrene Latex Nanoparticles in Aqueous Medium Using Dynamic Light Scattering and Asymmetrical Flow Field Flow Fractionation with Multi-Angle Light Scattering

PubMed Central

Kato, Haruhisa; Nakamura, Ayako; Takahashi, Kayori; Kinugasa, Shinichi

2012-01-01

Accurate determination of the intensity-average diameter of polystyrene latex (PS-latex) by dynamic light scattering (DLS) was carried out through extrapolation of both the concentration of PS-latex and the observed scattering angle. Intensity-average diameter and size distribution were reliably determined by asymmetric flow field flow fractionation (AFFFF) using multi-angle light scattering (MALS) with consideration of band broadening in AFFFF separation. The intensity-average diameter determined by DLS and AFFFF-MALS agreed well within the estimated uncertainties, although the size distribution of PS-latex determined by DLS was less reliable in comparison with that determined by AFFFF-MALS. PMID:28348293

Study of α-Cu 0.82Al 0.18(100) using low energy ion scattering

NASA Astrophysics Data System (ADS)

Zhu, L.; Muhlen, E. Zur; O'Connor, D. J.; King, B. V.; MacDonald, R. J.

1996-07-01

The clean α-Cu 0.82Al 0.18(100) surface has been investigated using low energy ion scattering. The surface structure was found to be similar to the structure of the Cu(100) surface. By measuring the first layer concentration of Al using He + and Ne + beams and standard calibration procedure, the α-Cu 0.82Al 0.18(100) surface was found to be slightly Al-rich. Analysis of multiple scattering of ions suggests that Al atoms do not form islands. It was also found that Al atoms sit higher than the Cu atoms on the surface. By comparison with computer simulations (SABRE and FAN2D), the buckling of Al was found to be 0.16 ± 0.07 Å. No reconstructions were observed on the surface by low energy ion scattering which is in agreement with previous LEED studies.

Diffuse Surface Scattering in the Plasmonic Resonances of Ultralow Electron Density Nanospheres.

PubMed

Monreal, R Carmina; Antosiewicz, Tomasz J; Apell, S Peter

2015-05-21

Localized surface plasmon resonances (LSPRs) have recently been identified in extremely diluted electron systems obtained by doping semiconductor quantum dots. Here, we investigate the role that different surface effects, namely, electronic spill-out and diffuse surface scattering, play in the optical properties of these ultralow electron density nanosystems. Diffuse scattering originates from imperfections or roughness at a microscopic scale on the surface. Using an electromagnetic theory that describes this mechanism in conjunction with a dielectric function including the quantum size effect, we find that the LSPRs show an oscillatory behavior in both position and width for large particles and a strong blue shift in energy and an increased width for smaller radii, consistent with recent experimental results for photodoped ZnO nanocrystals. We thus show that the commonly ignored process of diffuse surface scattering is a more important mechanism affecting the plasmonic properties of ultralow electron density nanoparticles than the spill-out effect.

Validation of SMAP Radar Vegetation Data Cubes from Agricultural Field Measurements

NASA Astrophysics Data System (ADS)

Tsang, L.; Xu, X.; Liao, T.; Kim, S.; Njoku, E. G.

2012-12-01

The NASA Soil Moisture Active/Passive (SMAP) Mission will be launched in October 2014. The objective of the SMAP mission is to provide global measurements of soil moisture and its freeze/thaw state. These measurements will be used to enhance understanding of processes that link the water, energy and carbon cycles, and to extend the capabilities of weather and climate prediction models. In the active algorithm, the retrieval is performed based on the backscattering data cube, which are characterized by two surface parameters, which are soil moisture and soil surface rms height, and one vegetation parameter, the vegetation water content. We have developed a physical-based forward scattering model to generate the data cube for agricultural fields. To represent the agricultural crops, we include a layer of cylinders and disks on top of the rough surface. The scattering cross section of the vegetation layer and its interaction with the underground soil surface were calculated by the distorted Born approximation, which give explicitly three scattering mechanisms. A) The direct volume scattering B) The double bounce effect as, and C) The double bouncing effects. The direct volume scattering is calculated by using the Body of Revolution code. The double bounce effects, exhibited by the interaction of rough surface with the vegetation layer is considered by modifying the rough surface reflectivity using the coherent wave as computed by Numerical solution of Maxwell equations of 3 Dimensional simulations (NMM3D) of bare soil scattering. The rough surface scattering of the soil was calculated by NMM3D. We have compared the physical scattering models with field measurements. In the field campaign, the measurements were made on soil moisture, rough surface rms heights and vegetation water content as well as geometric parameters of vegetation. The three main crops lands are grassland, cornfield and soybean fields. The corresponding data cubes are validated using SGP99, SMEX02 and SMEX 08 field experiments.