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Sample records for dynamic interfacial properties

  1. On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation.

    PubMed

    Garrido, J M; Algaba, J; Míguez, J M; Mendiboure, B; Moreno-Ventas Bravo, A I; Piñeiro, M M; Blas, F J

    2016-04-14

    We have determined the interfacial properties of tetrahydrofuran (THF) from direct simulation of the vapor-liquid interface. The molecules are modeled using six different molecular models, three of them based on the united-atom approach and the other three based on a coarse-grained (CG) approach. In the first case, THF is modeled using the transferable parameters potential functions approach proposed by Chandrasekhar and Jorgensen [J. Chem. Phys. 77, 5073 (1982)] and a new parametrization of the TraPPE force fields for cyclic alkanes and ethers [S. J. Keasler et al., J. Phys. Chem. B 115, 11234 (2012)]. In both cases, dispersive and coulombic intermolecular interactions are explicitly taken into account. In the second case, THF is modeled as a single sphere, a diatomic molecule, and a ring formed from three Mie monomers according to the SAFT-γ Mie top-down approach [V. Papaioannou et al., J. Chem. Phys. 140, 054107 (2014)]. Simulations were performed in the molecular dynamics canonical ensemble and the vapor-liquid surface tension is evaluated from the normal and tangential components of the pressure tensor along the simulation box. In addition to the surface tension, we have also obtained density profiles, coexistence densities, critical temperature, density, and pressure, and interfacial thickness as functions of temperature, paying special attention to the comparison between the estimations obtained from different models and literature experimental data. The simulation results obtained from the three CG models as described by the SAFT-γ Mie approach are able to predict accurately the vapor-liquid phase envelope of THF, in excellent agreement with estimations obtained from TraPPE model and experimental data in the whole range of coexistence. However, Chandrasekhar and Jorgensen model presents significant deviations from experimental results. We also compare the predictions for surface tension as obtained from simulation results for all the models with

  2. Molecular weight effects on interfacial properties of linear and ring polymer melts: A molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Meddah, Chahrazed; Milchev, Andrey; Sabeur, Sid Ahmed; Skvortsov, Alexander M.

    2016-11-01

    Using molecular dynamics simulations, we study and compare the pressure, P, and the surface tension, γ , of linear chains and of ring polymers at the hard walls confining both melts into a slit. We examine the dependence of P and γ on the length (i.e., molecular weight) N of the macromolecules. For linear chains, we find that both pressure and surface tension are inversely proportional to the chain length, P (N ) -P (N →∞ ) ∝N-1,γ (N ) -γ (N →∞ ) ∝N-1 , irrespective of whether the confining planes attract or repel the monomers. In contrast, for melts comprised of cyclic (ring) polymers, neither the pressure nor the surface tension is found to depend on molecular weight N for both kinds of wall-monomer interactions. While other structural properties as, e.g., the probability distributions of trains and loops at impenetrable walls appear quantitatively indistinguishable, we observe an amazing dissimilarity in the probability to find a chain end or a tagged monomer of a ring at a given distance from the wall in both kinds of polymeric melts. In particular, we demonstrate that the conformational equivalence of linear chains in a confined melt to a single chain under conditions of critical adsorption to a planar surface, established two decades ago, does also hold for ring polymers in a melt of linear chains. This analogy does not hold, however, for linear and ring chains in a confined melt of ring chains.

  3. Molecular dynamics studies of interfacial water at the alumina surface.

    SciTech Connect

    Argyris, Dr. Dimitrios; Ho, Thomas; Cole, David

    2011-01-01

    Interfacial water properties at the alumina surface were investigated via all-atom equilibrium molecular dynamics simulations at ambient temperature. Al-terminated and OH-terminated alumina surfaces were considered to assess the structural and dynamic behavior of the first few hydration layers in contact with the substrates. Density profiles suggest water layering up to {approx}10 {angstrom} from the solid substrate. Planar density distribution data indicate that water molecules in the first interfacial layer are organized in well-defined patterns dictated by the atomic terminations of the alumina surface. Interfacial water exhibits preferential orientation and delayed dynamics compared to bulk water. Water exhibits bulk-like behavior at distances greater than {approx}10 {angstrom} from the substrate. The formation of an extended hydrogen bond network within the first few hydration layers illustrates the significance of water?water interactions on the structural properties at the interface.

  4. Interfacial properties of semifluorinated alkane diblock copolymers

    NASA Astrophysics Data System (ADS)

    Pierce, Flint; Tsige, Mesfin; Borodin, Oleg; Perahia, Dvora; Grest, Gary S.

    2008-06-01

    The liquid-vapor interfacial properties of semifluorinated linear alkane diblock copolymers of the form F3C(CF2)n-1(CH2)m-1CH3 are studied by fully atomistic molecular dynamics simulations. The chemical composition and the conformation of the molecules at the interface are identified and correlated with the interfacial energies. A modified form of the Optimized Parameter for Liquid Simulation All-Atom (OPLS-AA) force field of Jorgensen and co-workers [J. Am. Chem. Soc. 106, 6638 (1984); 118, 11225 (1996); J. Phys. Chem. A 105, 4118 (2001)], which includes specific dihedral terms for H-F blocks-and corrections to the H-F nonbonded interaction, is used together with a new version of the exp-6 force field developed in this work. Both force fields yield good agreement with the available experimental liquid density and surface tension data as well as each other over significant temperature ranges and for a variety of chain lengths and compositions. The interfacial regions of semifluorinated alkanes are found to be rich in fluorinated groups compared to hydrogenated groups, an effect that decreases with increasing temperature but is independent of the fractional length of the fluorinated segments. The proliferation of fluorine at the surface substantially lowers the surface tension of the diblock copolymers, yielding values near those of perfluorinated alkanes and distinct from those of protonated alkanes of the same chain length. With decreasing temperatures within the liquid state, chains are found to preferentially align perpendicular to the interface, as previously seen.

  5. Interfacial gauge methods for incompressible fluid dynamics

    PubMed Central

    Saye, Robert

    2016-01-01

    Designing numerical methods for incompressible fluid flow involving moving interfaces, for example, in the computational modeling of bubble dynamics, swimming organisms, or surface waves, presents challenges due to the coupling of interfacial forces with incompressibility constraints. A class of methods, denoted interfacial gauge methods, is introduced for computing solutions to the corresponding incompressible Navier-Stokes equations. These methods use a type of “gauge freedom” to reduce the numerical coupling between fluid velocity, pressure, and interface position, allowing high-order accurate numerical methods to be developed more easily. Making use of an implicit mesh discontinuous Galerkin framework, developed in tandem with this work, high-order results are demonstrated, including surface tension dynamics in which fluid velocity, pressure, and interface geometry are computed with fourth-order spatial accuracy in the maximum norm. Applications are demonstrated with two-phase fluid flow displaying fine-scaled capillary wave dynamics, rigid body fluid-structure interaction, and a fluid-jet free surface flow problem exhibiting vortex shedding induced by a type of Plateau-Rayleigh instability. The developed methods can be generalized to other types of interfacial flow and facilitate precise computation of complex fluid interface phenomena. PMID:27386567

  6. Interfacial gauge methods for incompressible fluid dynamics.

    PubMed

    Saye, Robert

    2016-06-01

    Designing numerical methods for incompressible fluid flow involving moving interfaces, for example, in the computational modeling of bubble dynamics, swimming organisms, or surface waves, presents challenges due to the coupling of interfacial forces with incompressibility constraints. A class of methods, denoted interfacial gauge methods, is introduced for computing solutions to the corresponding incompressible Navier-Stokes equations. These methods use a type of "gauge freedom" to reduce the numerical coupling between fluid velocity, pressure, and interface position, allowing high-order accurate numerical methods to be developed more easily. Making use of an implicit mesh discontinuous Galerkin framework, developed in tandem with this work, high-order results are demonstrated, including surface tension dynamics in which fluid velocity, pressure, and interface geometry are computed with fourth-order spatial accuracy in the maximum norm. Applications are demonstrated with two-phase fluid flow displaying fine-scaled capillary wave dynamics, rigid body fluid-structure interaction, and a fluid-jet free surface flow problem exhibiting vortex shedding induced by a type of Plateau-Rayleigh instability. The developed methods can be generalized to other types of interfacial flow and facilitate precise computation of complex fluid interface phenomena.

  7. Structural features and interfacial properties of WH2, β-thymosin domains and other intrinsically disordered domains in the regulation of actin cytoskeleton dynamics.

    PubMed

    Renault, Louis; Deville, Célia; van Heijenoort, Carine

    2013-11-01

    Many actin-binding proteins (ABPs) use complex multidomain architectures to integrate and coordinate multiple signals and interactions with the dynamic remodeling of actin cytoskeleton. In these proteins, small segments that are intrinsically disordered in their unbound native state can be functionally as important as identifiable folded units. These functional intrinsically disordered regions (IDRs) are however difficult to identify and characterize in vitro. Here, we try to summarize the state of the art in understanding the structural features and interfacial properties of IDRs involved in actin self-assembly dynamics. Recent structural and functional insights into the regulation of widespread, multifunctional WH2/β-thymosin domains, and of other IDRs such as those associated with WASP/WAVE, formin or capping proteins are examined. Understanding the functional versatility of IDRs in actin assembly requires apprehending by multiple structural and functional approaches their large conformational plasticity and dynamics in their interactions. In many modular ABPs, IDRs relay labile interactions with multiple partners and act as interaction hubs in interdomain and protein-protein interfaces. They thus control multiple conformational transitions between the inactive and active states or between various active states of multidomain ABPs, and play an important role to coordinate the high turnover of interactions in actin self-assembly dynamics.

  8. Dynamic interfacial behavior of viscoelastic aqueous hyaluronic acid: effects of molecular weight, concentration and interfacial velocity.

    PubMed

    Vorvolakos, Katherine; Coburn, James C; Saylor, David M

    2014-04-07

    , understood in terms of physical properties, may be broadened to probe interfacial dynamics of other viscoelastic aqueous biopolymers.

  9. Novel Colloidal and Dynamic Interfacial Phenomena in Liquid Crystalline Systems

    DTIC Science & Technology

    2014-09-13

    investigation supported by this grant moved beyond past studies of interfacial and colloidal phenomena involving isotropic liquids to explore and understand a...2010 20-May-2014 Approved for Public Release; Distribution Unlimited Final Report: Novel Colloidal and Dynamic Interfacial Phenomena in Liquid...Army Research Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 liquid crystals, interfacial phenomena, colloids , amphiphiles

  10. The effect of chain rigidity on the interfacial layer thickness and dynamics of polymer nanocomposites

    NASA Astrophysics Data System (ADS)

    Cheng, Shiwang; Carrillo, Jan-Michael Y.; Carroll, Bobby; Sumpter, Bobby G.; Sokolov, Alexei P.

    There are growing experimental evidences showing the existence of an interfacial layer that has a finite thickness with slowing down dynamics in polymer nanocomposites (PNCs). Moreover, it is believed that the interfacial layer plays a significant role on various macroscopic properties of PNCs. A thicker interfacial layer is found to have more pronounced effect on the macroscopic properties such as the mechanical enhancement. However, it is not clear what molecular parameter controls the interfacial layer thickness. Inspired by our recent computer simulations that showed the chain rigidity correlated well with the interfacial layer thickness, we performed systematic experimental studies on different polymer nanocomposites by varying the chain stiffness. Combining small-angle X-ray scattering, broadband dielectric spectroscopy and temperature modulated differential scanning calorimetry, we find a good correlation between the polymer Kuhn length and the thickness of the interfacial layer, confirming the earlier computer simulations results. Our findings provide a direct guidance for the design of new PNCs with desired properties.

  11. Dynamics of deeply supercooled interfacial water.

    PubMed

    Swenson, Jan; Cerveny, Silvina

    2015-01-28

    In this review we discuss the relaxation dynamics of glassy and deeply supercooled water in different types of systems. We compare the dynamics of such interfacial water in ordinary aqueous solutions, hard confinements and biological soft materials. In all these types of systems the dielectric relaxation time of the main water process exhibits a dynamic crossover from a high-temperature non-Arrhenius temperature dependence to a low-temperature Arrhenius behavior. Moreover, at large enough water content the low-temperature process is universal and exhibits the same temperature behavior in all types of systems. However, the physical nature of the dynamic crossover is somewhat different for the different types of systems. In ordinary aqueous solutions it is not even a proper dynamic crossover, since the water relaxation decouples from the cooperative α-relaxation of the solution slightly above the glass transition in the same way as all secondary (β) relaxations of glass-forming materials. In hard confinements, the physical origin of the dynamic crossover is not fully clear, but it seems to occur when the cooperative main relaxation of water at high temperatures reaches a temperature where the volume required for its cooperative motion exceeds the size of the geometrically-confined water cluster. Due to this confinement effect the α-like main relaxation of the confined water seems to transform to a more local β-relaxation with decreasing temperature. Since this low-temperature β-relaxation is universal for all systems at high water content it is possible that it can be considered as an intrinsic β-relaxation of supercooled water, including supercooled bulk water. This possibility, together with other findings for deeply supercooled interfacial water, suggests that the most accepted relaxation scenarios for supercooled bulk water have to be altered.

  12. A molecular dynamics study of polymer/graphene interfacial systems

    SciTech Connect

    Rissanou, Anastassia N.; Harmandaris, Vagelis

    2014-05-15

    Graphene based polymer nanocomposites are hybrid materials with a very broad range of technological applications. In this work, we study three hybrid polymer/graphene interfacial systems (polystyrene/graphene, poly(methyl methacrylate)/graphene and polyethylene/graphene) through detailed atomistic molecular dynamics (MD) simulations. Density profiles, structural characteristics and mobility aspects are being examined at the molecular level for all model systems. In addition, we compare the properties of the hybrid systems to the properties of the corresponding bulk ones, as well as to theoretical predictions.

  13. Direct, Dynamic Measurement of Interfacial Area within Porous Media

    SciTech Connect

    Crandall, Dustin; Ahmadi, Goodarz; Smith, Duane H.; Bromhal, Grant

    2010-01-01

    Standard models of two-phase flow in porous media have been shown to exhibit several shortcomings that might be partially overcome with a recently developed model based on thermodynamic principles (Hassanizadeh and Gray, 1990). This alternative two-phase flow model contains a set of new and non-standard parameters, including specific interfacial area. By incorporating interfacial area production, destruction, and propagation into functional relationships that describe the capillary pressure and saturation, a more physical model has been developed. Niessner and Hassanizadeh (2008) have examined this model numerically and have shown that the model captures saturation hysteresis with drainage/imbibition cycles. Several static experimental studies have been performed to examine the validity of this new thermodynamically based approach; these allow the determination of static parameters of the model. To date, no experimental studies have obtained information about the dynamic parameters required for the model. A new experimental porous flow cell has been constructed using stereolithography to study two-phase flow phenomena (Crandall et al. 2008). A novel image analysis tool was developed for an examination of the evolution of flow patterns during displacement experiments (Crandall et al. 2009). This analysis tool enables the direct quantification of interfacial area between fluids by matching known geometrical properties of the constructed flow cell with locations identified as interfaces from images of flowing fluids. Numerous images were obtained from two-phase experiments within the flow cell. The dynamic evolution of the fluid distribution and the fluid-fluid interface locations were determined by analyzing these images. In this paper, we give a brief introduction to the thermodynamically based two-phase flow model, review the properties of the stereolithography flow cell, and show how the image analysis procedure has been used to obtain dynamic parameters for the

  14. Interfacial properties of stanene-metal contacts

    NASA Astrophysics Data System (ADS)

    Guo, Ying; Pan, Feng; Ye, Meng; Wang, Yangyang; Pan, Yuanyuan; Zhang, Xiuying; Li, Jingzhen; Zhang, Han; Lu, Jing

    2016-09-01

    Recently, two-dimensional buckled honeycomb stanene has been manufactured by molecular beam epitaxy growth. Free-standing stanene is predicted to have a sizable opened band gap of 100 meV at the Dirac point due to spin-orbit coupling (SOC), resulting in many fascinating properties such as quantum spin Hall effect, quantum anomalous Hall effect, and quantum valley Hall effect. In the first time, we systematically study the interfacial properties of stanene-metal interfaces (metals = Ag, Au, Cu, Al, Pd, Pt, Ir, and Ni) by using ab initio electronic structure calculations considering the SOC effects. The honeycomb structure of stanene is preserved on the metal supports, but the buckling height is changed. The buckling of stanene on the Au, Al, Ag, and Cu metal supports is higher than that of free-standing stanene. By contrast, a planar graphene-like structure is stabilized for stanene on the Ir, Pd, Pt, and Ni metal supports. The band structure of stanene is destroyed on all the metal supports, accompanied by a metallization of stanene because the covalent bonds between stanene and the metal supports are formed and the structure of stanene is distorted. Besides, no tunneling barrier exists between stanene and the metal supports. Therefore, stanene and the eight metals form a good vertical Ohmic contact.

  15. Tunable interfacial properties of epitaxial graphene on metal substrates

    NASA Astrophysics Data System (ADS)

    Gao, Min; Pan, Yi; Zhang, Chendong; Hu, Hao; Yang, Rong; Lu, Hongliang; Cai, Jinming; Du, Shixuan; Liu, Feng; Gao, H.-J.

    2010-02-01

    We report on tuning interfacial properties of epitaxially-grown graphenes with different kinds of metal substrates based on scanning tunneling microscopy experiments and density functional theory calculations. Three kinds of metal substrates, Ni(111), Pt(111), and Ru(0001), show different interactions with the epitaxially grown graphene at the interfaces. The different interfacial interaction making graphene n-type and p-type doped, leads to the polarity change of the thermoelectric property of the graphene/metal systems. These findings may give further insights to the interfacial interactions in the graphene/metal systems and promote the use of graphene-based heterostructures in devices.

  16. Mesoscale Interfacial Dynamics in Magnetoelectric Nanocomposites

    SciTech Connect

    Shashank, Priya

    2009-12-14

    Biphasic composites are the key towards achieving enhanced magnetoelectric response. In order understand the control behavior of the composites and resultant symmetry of the multifunctional product tensors, we need to synthesized model material systems with the following features (i) interface formation through either deposition control or natural decomposition; (ii) a very high interphase-interfacial area, to maximize the ME coupling; and (iii) an equilibrium phase distribution and morphology, resulting in preferred crystallographic orientation relations between phases across the interphase-interfacial boundaries. This thought process guided the experimental evolution in this program. We initiated the research with the co-fired composites approach and then moved on to the thin film laminates deposited through the rf-magnetron sputtering and pulsed laser deposition process

  17. Interfacial Molecular Searching Using Forager Dynamics

    NASA Astrophysics Data System (ADS)

    Monserud, Jon H.; Schwartz, Daniel K.

    2016-03-01

    Many biological and technological systems employ efficient non-Brownian intermittent search strategies where localized searches alternate with long flights. Coincidentally, molecular species exhibit intermittent behavior at the solid-liquid interface, where periods of slow motion are punctuated by fast flights through the liquid phase. Single-molecule tracking was used here to observe the interfacial search process of DNA for complementary DNA. Measured search times were qualitatively consistent with an intermittent-flight model, and ˜10 times faster than equivalent Brownian searches, suggesting that molecular searches for reactive sites benefit from similar efficiencies as biological organisms.

  18. How does interfacial rheology govern soap bubble cluster dynamics?

    NASA Astrophysics Data System (ADS)

    Cohen-Addad, Sylvie; Biance, Anne-Laure; Hohler, Reinhard

    2009-11-01

    Aqueous foams are concentrated dispersions of gas bubbles in a soapy solution. These complex fluids exhibit solid-like or liquid-like mechanical behaviors, depending on the applied shear. When it is increased beyond a yield strain, neighbor switching bubble rearrangements called T1 events are triggered and plastic flow sets in. We study experimentally the dynamics of such strain induced T1s in 3D bubble clusters that we consider as model systems of 3D foams. To determine the hydrodynamics and physico-chemistry that set the duration of T1s, we use foaming solutions of a wide range of well characterized bulk and interfacial rheological properties. At low shear rates, the T1 duration is set by a balance between surface tension and surface viscous forces in qualitative agreement with previous studies of T1s in 2D foams [1] and we present a simple physical model that explains our 3D findings. Moreover, above a characteristic shear rate, rearrangement dynamics are driven by the applied strain. By combining all our results, we link the transition from intermittent to continous flow dynamics in foams to the rheology of the gas-liquid interfaces. [4pt] [1] M. Durand, H. A. Stone, Phys. Rev. Lett. 97, 2226101 (2006).

  19. Interfacial and emulsifying properties of designed β-strand peptides.

    PubMed

    Dexter, Annette F

    2010-12-07

    The structural and surfactant properties of a series of amphipathic β-strand peptides have been studied as a function of pH. Each nine-residue peptide has a framework of hydrophobic proline and phenylalanine amino acid residues, alternating with acidic or basic amino acids to give a sequence closely related to known β-sheet formers. Surface activity, interfacial mechanical properties, electronic circular dichroism (ECD), droplet sizing and zeta potential measurements were used to gain an overview of the peptide behavior as the molecular charge varied from ±4 to 0 with pH. ECD data suggest that the peptides form polyproline-type helices in bulk aqueous solution when highly charged, but may fold to β-hairpins rather than β-sheets when uncharged. In the uncharged state, the peptides adsorb readily at a macroscopic fluid interface to form mechanically strong interfacial films, but tend to give large droplet sizes on emulsification, apparently due to flocculation at a low droplet zeta potential. In contrast, highly charged peptide states gave a low interfacial coverage, but retained good emulsifying activity as judged by droplet size. Best emulsification was generally seen for intermediate charged states of the peptides, possibly representing a compromise between droplet zeta potential and interfacial binding affinity. The emulsifying properties of β-strand peptides have not been previously reported. Understanding the interfacial properties of such peptides is important to their potential development as biosurfactants.

  20. Healing of polymer interfaces: Interfacial dynamics, entanglements, and strength

    DOE PAGES

    Ge, Ting; Robbins, Mark O.; Perahia, Dvora; ...

    2014-07-25

    Self-healing of polymer films often takes place as the molecules diffuse across a damaged region, above their melting temperature. Using molecular dynamics simulations we probe the healing of polymer films and compare the results with those obtained for thermal welding of homopolymer slabs. These two processes differ from each other in their interfacial structure since damage leads to increased polydispersity and more short chains. A polymer sample was cut into two separate films that were then held together in the melt state. The recovery of the damaged film was followed as time elapsed and polymer molecules diffused across the interface.more » The mass uptake and formation of entanglements, as obtained from primitive path analysis, are extracted and correlated with the interfacial strength obtained from shear simulations. We find that the diffusion across the interface is signifcantly faster in the damaged film compared to welding because of the presence of short chains. Though interfacial entanglements increase more rapidly for the damaged films, a large fraction of these entanglements are near chain ends. As a result, the interfacial strength of the healing film increases more slowly than for welding. For both healing and welding, the interfacial strength saturates as the bulk entanglement density is recovered across the interface. However, the saturation strength of the damaged film is below the bulk strength for the polymer sample. At saturation, cut chains remain near the healing interface. They are less entangled and as a result they mechanically weaken the interface. When the strength of the interface saturates, the number of interfacial entanglements scales with the corresponding bulk entanglement density. Chain stiffness increases the density of entanglements, which increases the strength of the interface. Our results show that a few entanglements across the interface are sufficient to resist interfacial chain pullout and enhance the mechanical

  1. Healing of polymer interfaces: Interfacial dynamics, entanglements, and strength

    SciTech Connect

    Ge, Ting; Robbins, Mark O.; Perahia, Dvora; Grest, Gary S.

    2014-07-25

    Self-healing of polymer films often takes place as the molecules diffuse across a damaged region, above their melting temperature. Using molecular dynamics simulations we probe the healing of polymer films and compare the results with those obtained for thermal welding of homopolymer slabs. These two processes differ from each other in their interfacial structure since damage leads to increased polydispersity and more short chains. A polymer sample was cut into two separate films that were then held together in the melt state. The recovery of the damaged film was followed as time elapsed and polymer molecules diffused across the interface. The mass uptake and formation of entanglements, as obtained from primitive path analysis, are extracted and correlated with the interfacial strength obtained from shear simulations. We find that the diffusion across the interface is signifcantly faster in the damaged film compared to welding because of the presence of short chains. Though interfacial entanglements increase more rapidly for the damaged films, a large fraction of these entanglements are near chain ends. As a result, the interfacial strength of the healing film increases more slowly than for welding. For both healing and welding, the interfacial strength saturates as the bulk entanglement density is recovered across the interface. However, the saturation strength of the damaged film is below the bulk strength for the polymer sample. At saturation, cut chains remain near the healing interface. They are less entangled and as a result they mechanically weaken the interface. When the strength of the interface saturates, the number of interfacial entanglements scales with the corresponding bulk entanglement density. Chain stiffness increases the density of entanglements, which increases the strength of the interface. Our results show that a few entanglements across the interface are sufficient to resist interfacial chain pullout and enhance the mechanical strength.

  2. Microfluidic Dynamic Interfacial Tensiometry (μDIT).

    PubMed

    Brosseau, Quentin; Vrignon, Jérémy; Baret, Jean-Christophe

    2014-05-07

    We designed, developed and characterized a microfluidic method for the measurement of surfactant adsorption kinetics via interfacial tensiometry on a microfluidic chip. The principle of the measurement is based on the deformability of droplets as a response to hydrodynamic forcing through a series of microfluidic expansions. We focus our analysis on one perfluoro surfactant molecule of practical interest for droplet-based microfluidic applications. We show that although the adsorption kinetics is much faster than the kinetics of the corresponding pendant drop experiment, our droplet-based microfluidic system has a sufficient time resolution to obtain quantitative measurement at the sub-second time-scale on nanoliter droplet volumes, leading to both a gain by a factor of ∼10 in time resolution and a downscaling of the measurement volumes by a factor of ∼1000 compared to standard techniques. Our approach provides new insight into the adsorption of surfactant molecules at liquid-liquid interfaces in a confined environment, relevant to emulsification, encapsulation and foaming, and the ability to measure adsorption and desorption rate constants.

  3. A novel pyrene-based fluorescing amphiphile with unusual bulk and interfacial properties.

    PubMed

    Salonen, Anniina; Knyazev, Anton; von Bandel, Nicolas; Degrouard, Jéril; Langevin, Dominique; Drenckhan, Wiebke

    2011-01-17

    We have synthesised a new, pyrene-based, low-molecular-mass, amphiphilic molecule that displays a wealth of properties of potential interest for aggregation and interfacial applications. In order to elucidate some of the key properties of this molecule, which consists of a pyrene-containing hydrophobic head and a short PEG-based hydrophilic tail, we investigate herein some aspects of its concentration-dependent behaviour in aqueous solutions. We show that the inclusion of the hydrophobic pyrene group not only provides the molecule with intriguing bulk and interfacial properties down to low concentrations, but also with various means of assessing its aggregation behaviour by means of its well-characterised fluorescence properties. Combining a range of fluorescence techniques with microscopic imaging (optical and Cryo-TEM), interfacial tension measurements and foaming studies, we have been able to identify and characterise three concentration-dependant regimes. At low concentrations, the molecule is dissolved in monomeric form. At intermediate concentrations, labile aggregates are formed, which, at higher concentrations, give way to aggregates containing pre-associated pyrenes. Our measurements strongly imply that the latter aggregates are hexagonally close-packed tubular micelles. In this latter regime we also find a range of micron-sized precipitates. Additionally, the molecule displays strong interfacial activity, yet a surprisingly slow dynamics of interfacial adsorption. Finally, we demonstrate the possibility of using it to visualize interfaces and also create reasonably stable (1 hour) and fluorescing foams.

  4. Thermal and mechanical interfacial properties of the DGEBA/PMR-15 blend system.

    PubMed

    Park, Soo-Jin; Lee, Hwa-Young; Han, Mijeong; Hong, Sung-Kwon

    2004-02-15

    In this work, the blend system of diglycidyl ether of bisphenol A and PMR-15 polyimide is investigated in terms of thermal and dynamic mechanical interfacial properties of the casting specimens. The thermal stabilities are studied by thermogravimetric and thermomechanical analyses, and the dynamic mechanical properties are carried out by dynamic mechanical analysis. The results show that the thermal stabilities based on the initial decomposition temperature, the integral procedural decomposition temperature, and the glass transition temperature are increased with increasing PMR-15 content. The crosslinking density (rho) of the blend system is increased at 10 phr of PMR-15, compared with that of neat epoxy. Mechanical interfacial properties measured in the context of critical stress intensity factor and critical strain energy release rate show similar behaviors with E(a) and rho, probably due to the increase in intermolecular interactions or hydrogen bondings in polymer chains.

  5. Dynamic film and interfacial tensions in emulsion and foam systems

    SciTech Connect

    Kim, Y.H.; Koczo, K.; Wasan, D.T.

    1997-03-01

    In concentrated fluid dispersions the liquid films are under dynamic conditions during film rupture or drainage. Aqueous foam films stabilized with sodium decylsulfonate and aqueous emulsion films stabilized with the nonionic Brij 58 surfactant were formed at the tip of a capillary and the film tension was measured under static and dynamic conditions. In the stress relaxation experiments the response of the film tension to a sudden film area expansion was studied. These experiments also allowed the direct measurement of the Gibbs film elasticity. In the dynamic film tension experiments, the film area was continuously increased by a constant rate and the dynamic film tension was monitored. The measured film tensions were compared with the interfacial tensions of the respective single air/water and oil/water interfaces, which were measured using the same radius of curvature, relative expansion, and expansion rate as in the film studies. It was found that under dynamic conditions the film tension is higher than twice the single interfacial tension (IFT) and a mechanism was suggested to explain the difference. When the film, initially at equilibrium, is expanded and the interfacial area increases, a substantial surfactant depletion occurs inside the film. As a result, the surfactant can be supplied only from the adjoining meniscus (Plateau border) by surface diffusion, and the film tension is controlled by the diffusion and adsorption of surfactant in the meniscus. The results have important implications for the stability and rheology of foams and emulsions with high dispersed phase ratios (polyhedral structure).

  6. Time-Dependent Interfacial Properties and DNAPL Mobility

    SciTech Connect

    Tuck, D.M.

    1999-03-10

    Interfacial properties play a major role in governing where and how dense nonaqueous phase liquids (DNAPLs) move in the subsurface. Interfacial tension and contact angle measurements were obtained for a simple, single component DNAPL (tetrachloroethene, PCE), complex laboratory DNAPLs (PCE plus Sudan IV dye), and a field DNAPL from the Savannah River Site (SRS) M-Area DNAPL (PCE, trichloroethene [TCE], and maching oils). Interfacial properties for complex DNAPLs were time-dependent, a phenomenon not observed for PCE alone. Drainage capillary pressure-saturation curves are strongly influenced by interfacial properties. Therefore time-dependence will alter the nature of DNAPL migration and penetration. Results indicate that the time-dependence of PCE with relatively high Sudan IV dye concentrations is comparable to that of the field DNAPL. Previous DNAPL mobility experiments in which the DNAPL was dyed should be reviewed to determine whether time-dependent properties influenced the resutls. Dyes appear to make DNAPL more complex, and therefore a more realistic analog for field DNAPLs than single component DNAPLs.

  7. Interfacial Properties of Electron Beam Cured Composites

    SciTech Connect

    Eberle, C.C.

    1999-12-30

    The objectives of the CRADA are to: Confirm that fiber-resin adhesion is responsible for the observed poor shear properties; Determine the mechanism(s) responsible for poor adhesion between carbon fibers and epoxy resins after e-beam curing; Develop and evaluate resin systems and fiber treatments to improve the properties of e-beam cured, carbon-fiber-reinforced composites; and Develop refined methods for processing e-beam cured, carbon-fiber-reinforced composites.

  8. Dynamics of Pickering Emulsions in the Presence of an Interfacial Reaction: A Simulation Study.

    PubMed

    Zhao, Shuangliang; Zhan, Bicai; Hu, Yaofeng; Fan, Zhaoyu; Pera-Titus, Marc; Liu, Honglai

    2016-12-13

    Pickering emulsions combining surface-active and catalytic properties offer a promising platform for conducting interfacial reactions between immiscible reagents. Despite the significant progress in the design of Pickering interfacial catalysts for a broad panel of reactions, the dynamics of Pickering emulsions under reaction conditions is still poorly understood. Herein, using benzene hydroxylation with aqueous H2O2 as a model system, we explored the dynamics of benzene/water Pickering emulsions during reaction by dissipative particle dynamics. Our study points out that the surface wettability of the silica nanoparticles is affected to a higher extent by the degree of polymer grafting rather than an increase of the chain length of hydrophobic polymer moieties. A remarkable decline of the oil-in-water (O/W) interfacial tension was observed when increasing the yield of the reaction product (phenol), affecting the emulsion stability. However, phenol did not alter to an important extent the distribution of immiscible reagents around the nanoparticles sitting at the benzene/water interface. A synergistic effect between phenol and silica nanoparticles on the O/W interfacial tension of the biphasic system could be ascertained.

  9. Lipases at interfaces: unique interfacial properties as globular proteins.

    PubMed

    Reis, P; Miller, R; Krägel, J; Leser, M; Fainerman, V B; Watzke, H; Holmberg, K

    2008-06-01

    The adsorption behavior of two globular proteins, lipase from Rhizomucor miehei and beta-lactoglobulin, at inert oil/water and air/water interfaces was studied by the pendant drop technique. The kinetics and adsorption isotherms were interpreted for both proteins in different environments. It was found that the adopted mathematical models well describe the adsorption behavior of the proteins at the studied interfaces. One of the main findings is that unique interfacial properties were observed for lipase as compared to the reference beta-lactoglobulin. A folded drop with a "skinlike" film was formed for the two proteins after aging followed by compression. This behavior is normally associated with protein unfolding and covalent cross-linking at the interface. Despite this, the lipase activity was not suppressed. By highlighting the unique interfacial properties of lipases, we believe that the presented work contributes to a better understanding of lipase interfacial activation and the mechanisms regulating lipolysis. The results indicate that the understanding of the physical properties of lipases can lead to novel approaches to regulate their activity.

  10. A perspective on the interfacial properties of nanoscopic liquid drops

    NASA Astrophysics Data System (ADS)

    Malijevský, Alexandr; Jackson, George

    2012-11-01

    The structural and interfacial properties of nanoscopic liquid drops are assessed by means of mechanical, thermodynamical, and statistical mechanical approaches that are discussed in detail, including original developments at both the macroscopic level and the microscopic level of density functional theory (DFT). With a novel analysis we show that a purely macroscopic (static) mechanical treatment can lead to a qualitatively reasonable description of the surface tension and the Tolman length of a liquid drop; the latter parameter, which characterizes the curvature dependence of the tension, is found to be negative and has a magnitude of about a half of the molecular dimension. A mechanical slant cannot, however, be considered satisfactory for small finite-size systems where fluctuation effects are significant. From the opposite perspective, a curvature expansion of the macroscopic thermodynamic properties (density and chemical potential) is then used to demonstrate that a purely thermodynamic approach of this type cannot in itself correctly account for the curvature correction of the surface tension of liquid drops. We emphasize that any approach, e.g., classical nucleation theory, which is based on a purely macroscopic viewpoint, does not lead to a reliable representation when the radius of the drop becomes microscopic. The description of the enhanced inhomogeneity exhibited by small drops (particularly in the dense interior) necessitates a treatment at the molecular level to account for finite-size and surface effects correctly. The so-called mechanical route, which corresponds to a molecular-level extension of the macroscopic theory of elasticity and is particularly popular in molecular dynamics simulation, also appears to be unreliable due to the inherent ambiguity in the definition of the microscopic pressure tensor, an observation which has been known for decades but is frequently ignored. The union of the theory of capillarity (developed in the nineteenth

  11. Interfacial Properties of Bilayer and Trilayer Graphene on Metal Substrates

    PubMed Central

    Zheng, Jiaxin; Wang, Yangyang; Wang, Lu; Quhe, Ruge; Ni, Zeyuan; Mei, Wai-Ning; Gao, Zhengxiang; Yu, Dapeng; Shi, Junjie; Lu, Jing

    2013-01-01

    One popular approach to prepare graphene is to grow them on transition metal substrates via chemical vapor deposition. By using the density functional theory with dispersion correction, we systematically investigate for the first time the interfacial properties of bilayer (BLG) and trilayer graphene (TLG) on metal substrates. Three categories of interfacial structures are revealed. The adsorption of B(T)LG on Al, Ag, Cu, Au, and Pt substrates is a weak physisorption, but a band gap can be opened. The adsorption of B(T)LG on Ti, Ni, and Co substrates is a strong chemisorption, and a stacking-insensitive band gap is opened for the two uncontacted layers of TLG. The adsorption of B(T)LG on Pd substrate is a weaker chemisorption, with a band gap opened for the uncontacted layers. This fundamental study also helps for B(T)LG device study due to inevitable graphene/metal contact. PMID:23803738

  12. Controlling Interfacial Dynamics: Covalent Bonding versus Physical Adsorption in Polymer Nanocomposites

    SciTech Connect

    Holt, Adam P.; Bocharova, Vera; Cheng, Shiwang; Kisliuk, Alexander M.; White, B. Tyler; Saito, Tomonori; Uhrig, David; Mahalik, J. P.; Kumar, Rajeev; Imel, Adam E.; Etampawala, Thusitha; Martin, Halie; Sikes, Nicole; Sumpter, Bobby G.; Dadmun, Mark D.; Sokolov, Alexei P.

    2016-06-23

    It is generally believed that the strength of the polymer nanoparticle interaction controls the modification of near-interface segmental mobility in polymer nanocomposites (PNCs). However, little is known about the effect of covalent bonding on the segmental dynamics and glass transition of matrix-free polymer-grafted nanoparticles (PGNs), especially when compared to PNCs. In this article, we directly compare the static and dynamic properties of poly(2-vinylpyridine)/silica-based nanocomposites with polymer chains either physically adsorbed (PNCs) or covalently bonded (PGNs) to identical silica nanoparticles (RNP = 12.5 nm) for three different molecular weight (MW) systems. Interestingly, when the MW of the matrix is as low as 6 kg/mol (RNP/Rg = 5.4) or as high as 140 kg/mol (RNP/Rg= 1.13), both small-angle X-ray scattering and broadband dielectric spectroscopy show similar static and dynamic properties for PNCs and PGNs. However, for the intermediate MW of 18 kg/mol (RNP/Rg = 3.16), the difference between physical adsorption and covalent bonding can be clearly identified in the static and dynamic properties of the interfacial layer. We ascribe the differences in the interfacial properties of PNCs and PGNs to changes in chain stretching, as quantified by self-consistent field theory calculations. These results demonstrate that the dynamic suppression at the interface is affected by the chain stretching; that is, it depends on the anisotropy of the segmental conformations, more so than the strength of the interaction, which suggests that the interfacial dynamics can be effectively tuned by the degree of stretching a parameter accessible from the MW or grafting density.

  13. Controlling Interfacial Dynamics: Covalent Bonding versus Physical Adsorption in Polymer Nanocomposites

    DOE PAGES

    Holt, Adam P.; Bocharova, Vera; Cheng, Shiwang; ...

    2016-06-23

    It is generally believed that the strength of the polymer nanoparticle interaction controls the modification of near-interface segmental mobility in polymer nanocomposites (PNCs). However, little is known about the effect of covalent bonding on the segmental dynamics and glass transition of matrix-free polymer-grafted nanoparticles (PGNs), especially when compared to PNCs. In this article, we directly compare the static and dynamic properties of poly(2-vinylpyridine)/silica-based nanocomposites with polymer chains either physically adsorbed (PNCs) or covalently bonded (PGNs) to identical silica nanoparticles (RNP = 12.5 nm) for three different molecular weight (MW) systems. Interestingly, when the MW of the matrix is as lowmore » as 6 kg/mol (RNP/Rg = 5.4) or as high as 140 kg/mol (RNP/Rg= 1.13), both small-angle X-ray scattering and broadband dielectric spectroscopy show similar static and dynamic properties for PNCs and PGNs. However, for the intermediate MW of 18 kg/mol (RNP/Rg = 3.16), the difference between physical adsorption and covalent bonding can be clearly identified in the static and dynamic properties of the interfacial layer. We ascribe the differences in the interfacial properties of PNCs and PGNs to changes in chain stretching, as quantified by self-consistent field theory calculations. These results demonstrate that the dynamic suppression at the interface is affected by the chain stretching; that is, it depends on the anisotropy of the segmental conformations, more so than the strength of the interaction, which suggests that the interfacial dynamics can be effectively tuned by the degree of stretching a parameter accessible from the MW or grafting density.« less

  14. Molecular dynamics studies of interfacial crack propagation in heterogeneous media

    SciTech Connect

    Corbett, J.M. |; Selinger, R.L.B.

    1999-08-01

    The authors use molecular dynamics simulation to investigate the evolution of a crack front in interfacial fracture in three dimensions. They find that when a crack passes through a localized region of heterogeneous toughness, crack front waves are initiated and propagate laterally. They also investigate the development of roughness of the crack front when the crack propagates in a region of heterogeneous toughness. They find that in steady state the mean square width W of the front scales with system size L as W {approximately} L{sup 0.35}, in agreement with recent theoretical predictions.

  15. Interfacial Mechanical Properties of Graphene on Self-Assembled Monolayers: Experiments and Simulations.

    PubMed

    Tu, Qing; Kim, Ho Shin; Oweida, Thomas J; Parlak, Zehra; Yingling, Yaroslava G; Zauscher, Stefan

    2017-03-22

    Self-assembled monolayers (SAMs) have been widely used to engineer the electronic properties of substrate-supported graphene devices. However, little is known about how the surface chemistry of SAMs affects the interfacial mechanical properties of graphene supported on SAMs. Fluctuations and changes in these properties affect the stress transfer between substrate and the supported graphene and thus the performance of graphene-based devices. The changes in interfacial mechanical properties can be characterized by measuring the out-of-plane elastic properties. Combining contact resonance atomic force microcopy experiments with molecular dynamics simulations, we show that the head group chemistry of a SAM, which affects the interfacial interactions, can have a significant effect on the out-of-plane elastic modulus of the graphene-SAM heterostructure. Graphene supported on hydrophobic SAMs leads to heterostructures stiffer than those of graphene supported on hydrophilic SAMs, which is largely due to fewer water molecules present at the graphene-SAM interface. Our results provide an important, and often overlooked, insight into the mechanical properties of substrate-supported graphene electronics.

  16. Interfacial Properties of a Hydrophobic Dye in the Tetrachloroethylene-Water-Glass Systems

    SciTech Connect

    Tuck, D.M.

    1999-02-23

    Interfacial effects play an important role in governing multiphase fluid behavior in porous media. Strongly hydrophobic organic dyes, used in many experimental studies to facilitate visual observation of the phase distributions, have generally been implicitly assumed to have no influence on the interfacial properties of the various phases in porous media. Sudan IV is the most commonly used dye for non-aqueous phase liquids (NAPLs) in laboratory experiments. It has also been used in at least one field experiment. The effects of this dye on the tetrachloroethylene (PCE)-water-glass system were investigated to test the assumption that the dye does not effect the interfacial properties and therefore PCE mobility. The results indicate that the dye does indeed change the interfacial relationships.The effect of the dye on the interfacial relationships is a complex function of the dye concentration, the solid phase composition, and the dynamic rate of new interface formation. The dye caused a slight (<10 percent) increase in interfacial tension at low concentrations (<0.1 g/L) and high rates of new interface formation. The dye reduced interfacial tension between PCE and water at low rates of new interface formation for all dye concentrations tested (0.00508 to 5.08 g/L). At the highest dye concentration, the PCE-water interfacial tension was significantly reduced regardless of the rate of new interface formation. The apparent interfacial tension increase at low dye concentrations is suspected to be an artifact of a low measured IFT value for the undyed PCE caused by leaching of rubber o-rings by the PCE prior to testing in the final drop-volume configuration.In addition to reducing interfacial tension, the dye was found to significantly alter the wetting relationship between PCE and water on a glass surface at and above the range of reported dye concentrations cited in the literature (1.1 to 1.7 g/L). The wetting relationship was rendered neutral from a water-wet initial

  17. Drop impact on liquid film: dynamics of interfacial gas layer

    NASA Astrophysics Data System (ADS)

    Tang, Xiaoyu; Saha, Abhishek; Law, Chung K.; Sun, Chao

    2016-11-01

    Drop impacting liquid film is commonly observed in many processes including inkjet printing and thermal sprays. Owing to the resistance from the interfacial gas layer trapped between the drop and film surface, impact may not always result in coalescence; and as such investigating the behavior of the interfacial gas layer is important to understand the transition between bouncing and merging outcomes. The gas layer is, however, not easily optically accessible due to its microscopic scale and curved interfaces. We report the measurement of this critical gas layer thickness between two liquid surfaces using high-speed color interferometry capable of measuring micron and submicron thicknesses. The complete gas layer dynamics for the bouncing cases can be divided into two stages: the approaching stage when the drop squeezes the gas layer at the beginning of the impact, and the rebounding stage when the drop retracts and rebounds from the liquid film. The approaching stage is found to be similar across wide range of conditions studied. However, for the rebounding stage, with increase of liquid film thickness, the evolution of gas layer changes dramatically, displaying a non-monotonic behavior. Such dynamics is analyzed in lights of various competing timescales.

  18. Capillary, wettability and interfacial dynamics in polymer electrolyte fuel cells

    SciTech Connect

    Mukherjee, Partha P

    2009-01-01

    In the present scenario of a global initiative toward a sustainable energy future, the polymer electrolyte fuel cell (PEFC) has emerged as one of the most promising alternative energy conversion devices for different applications. Despite tremendous progress in recent years, a pivotal performance/durability limitation in the PEFC arises from liquid water transport, perceived as the Holy Grail in PEFC operation. The porous catalyst layer (CL), fibrous gas diffusion layer (GDL) and flow channels play a crucial role in the overall PEFC performance due to the transport limitation in the presence of liquid water and flooding phenomena. Although significant research, both theoretical and experimental, has been performed, there is serious paucity of fundamental understanding regarding the underlying structure-transport-performance interplay in the PEFC. The inherent complex morphologies, micro-scale transport physics involving coupled multiphase, multicomponent, electrochemically reactive phenomena and interfacial interactions in the constituent components pose a formidable challenge. In this paper, the impact of capillary transport, wetting characteristics and interfacial dynamics on liquid water transport is presented based on a comprehensive mesoscopic modeling framework with the objective to gain insight into the underlying electrodynamics, two-phase dynamics and the intricate structure-transport-interface interactions in the PEFC.

  19. Single-molecule interfacial electron transfer dynamics in solar energy conversion

    NASA Astrophysics Data System (ADS)

    Dhital, Bharat

    molecule on ITO surface. Finally, the electric field effect on the interface properties has been probed by using surface-enhanced Raman spectroscopy and supported by density functional theory calculations in alizarin-TiO2 system. The perturbation, created by the external potential, has been observed to cause a shift and/or splitting interfacial bond vibrational mode, typical indicator of the coupling energy changes between alizarin and TiO2. Such splitting provides evidence for electric field-dependent electronic coupling changes that have a significant impact on the interfacial electron transfer dynamics.

  20. Magnetization dynamics and its scattering mechanism in thin CoFeB films with interfacial anisotropy.

    PubMed

    Okada, Atsushi; He, Shikun; Gu, Bo; Kanai, Shun; Soumyanarayanan, Anjan; Lim, Sze Ter; Tran, Michael; Mori, Michiyasu; Maekawa, Sadamichi; Matsukura, Fumihiro; Ohno, Hideo; Panagopoulos, Christos

    2017-04-11

    Studies of magnetization dynamics have incessantly facilitated the discovery of fundamentally novel physical phenomena, making steady headway in the development of magnetic and spintronics devices. The dynamics can be induced and detected electrically, offering new functionalities in advanced electronics at the nanoscale. However, its scattering mechanism is still disputed. Understanding the mechanism in thin films is especially important, because most spintronics devices are made from stacks of multilayers with nanometer thickness. The stacks are known to possess interfacial magnetic anisotropy, a central property for applications, whose influence on the dynamics remains unknown. Here, we investigate the impact of interfacial anisotropy by adopting CoFeB/MgO as a model system. Through systematic and complementary measurements of ferromagnetic resonance (FMR) on a series of thin films, we identify narrower FMR linewidths at higher temperatures. We explicitly rule out the temperature dependence of intrinsic damping as a possible cause, and it is also not expected from existing extrinsic scattering mechanisms for ferromagnets. We ascribe this observation to motional narrowing, an old concept so far neglected in the analyses of FMR spectra. The effect is confirmed to originate from interfacial anisotropy, impacting the practical technology of spin-based nanodevices up to room temperature.

  1. Exploiting interfacial water properties for desalination and purification applications.

    SciTech Connect

    Xu, Hongwu; Varma, Sameer; Nyman, May Devan; Alam, Todd Michael; Thuermer, Konrad; Holland, Gregory P.; Leung, Kevin; Liu, Nanguo; Xomeritakis, George K.; Frankamp, Benjamin L.; Siepmann, J. Ilja; Cygan, Randall Timothy; Hartl, Monika A.; Travesset, Alex; Anderson, Joshua A.; Huber, Dale L.; Kissel, David J.; Bunker, Bruce Conrad; Lorenz, Christian Douglas; Major, Ryan C.; McGrath, Matthew J.; Farrow, Darcie; Cecchi, Joseph L.; van Swol, Frank B.; Singh, Seema; Rempe, Susan B.; Brinker, C. Jeffrey; Clawson, Jacalyn S.; Feibelman, Peter Julian; Houston, Jack E.; Crozier, Paul Stewart; Criscenti, Louise Jacqueline; Chen, Zhu; Zhu, Xiaoyang; Dunphy, Darren Robert; Orendorff, Christopher J.; Pless, Jason D.; Daemen, Luke L.; Gerung, Henry; Ockwig, Nathan W.; Nenoff, Tina Maria; Jiang, Ying-Bing; Stevens, Mark Jackson

    2008-09-01

    A molecular-scale interpretation of interfacial processes is often downplayed in the analysis of traditional water treatment methods. However, such an approach is critical for the development of enhanced performance in traditional desalination and water treatments. Water confined between surfaces, within channels, or in pores is ubiquitous in technology and nature. Its physical and chemical properties in such environments are unpredictably different from bulk water. As a result, advances in water desalination and purification methods may be accomplished through an improved analysis of water behavior in these challenging environments using state-of-the-art microscopy, spectroscopy, experimental, and computational methods.

  2. Molecular Dynamics Studies on the Effects of Water Speciation on Interfacial Structure and Dynamics in Silica-Filled PDMS Composites

    SciTech Connect

    Gee, R H; Maxwell, R S; Dinh, L N; Balazs, B

    2001-11-21

    Significant changes in materials properties of siloxane based polymers can be obtained by the addition of inorganic fillers. In silica-filled polydimethylsiloxane (PDMS) based composites the mechanism of this reinforcing behavior is presumably hydrogen bonding between surface hydroxyls and backbone siloxane species. We have chosen to investigate in detail the effect of chemisorbed and physisorbed water on the interfacial structure and dynamics in silica-filled PDMS based composites. Toward this end, we have combined molecular dynamics simulations and experimental studies employing DMA and Nh4R analysis. Our results suggest that the polymer-silica contact distance and the mobility of interfacial polymer chains significantly decreased as the hydration level at the interface was reduced. The reduced mobility of the PDMS chains in the interfacial domain reduced the overall, bulk, motional properties of the polymer, thus causing an effective ''stiffening'' of the polymer matrix. The role of the long-ranged Coulombic interactions on the structural features and chain dynamics of the polymer were also examined. Both are found to be strongly influenced by the electrostatic interactions as identified by the bond orientation time correlation function and local density distribution functions. These results have important implications for the design of nanocomposite silica-siloxane materials.

  3. Effect of confinement and molecular architecture on interfacial dynamics

    NASA Astrophysics Data System (ADS)

    Chrissopoulou, K.; Androulaki, K.; Prevosto, D.; Labardi, M.; Anastasiadis, S. H.

    2016-05-01

    The dynamics of polyester polyols in the bulk, under confinement when the polymers are intercalated within the galleries of a hydrophilic clay and close to the inorganic surfaces is investigated utilizing Dielectric Relaxation Spectroscopy (DRS). A series of linear biobased polyesters with hydroxyl end groups were utilized in the bulk and in nanohybrids and the results were compared with the case of hyperbranched polymers of similar chemistry but non-linear architecture. A broad range of temperatures below and above the bulk polymer glass transition temperature, Tg, was investigated covering both the regimes of beta-like local processes and segmental (alpha-process) dynamics. The polymer dynamics observed in all the nanocomposites are quite different compared to the bulk due to the different interactions whereas differences are seen due to the architecture as well. Moreover, non-standard local dielectric spectroscopy has been used to investigate the nanocomposites dynamics at the local scale: polymer relaxation has been investigated in the same material both close and far from the MMT surfaces. The comparison of the results from the two techniques allowed the understanding, in more detail, of the influence of the complex interfacial interactions on the relaxation dynamics.

  4. The importance of experimental design on measurement of dynamic interfacial tension and interfacial rheology in diffusion-limited surfactant systems

    SciTech Connect

    Reichert, Matthew D.; Alvarez, Nicolas J.; Brooks, Carlton F.; Grillet, Anne M.; Mondy, Lisa A.; Anna, Shelley L.; Walker, Lynn M.

    2014-09-24

    Pendant bubble and drop devices are invaluable tools in understanding surfactant behavior at fluid–fluid interfaces. The simple instrumentation and analysis are used widely to determine adsorption isotherms, transport parameters, and interfacial rheology. However, much of the analysis performed is developed for planar interfaces. Moreover, the application of a planar analysis to drops and bubbles (curved interfaces) can lead to erroneous and unphysical results. We revisit this analysis for a well-studied surfactant system at air–water interfaces over a wide range of curvatures as applied to both expansion/contraction experiments and interfacial elasticity measurements. The impact of curvature and transport on measured properties is quantified and compared to other scaling relationships in the literature. Our results provide tools to design interfacial experiments for accurate determination of isotherm, transport and elastic properties.

  5. Rheological and interfacial properties at the equilibrium of almond gum tree exudate (Prunus dulcis) in comparison with gum arabic.

    PubMed

    Mahfoudhi, Nesrine; Sessa, Mariarenata; Ferrari, Giovanna; Hamdi, Salem; Donsi, Francesco

    2016-06-01

    Almond gum contains an arabinogalactan-type polysaccharide, which plays an important role in defining its interfacial and rheological properties. In this study, rheological and interfacial properties of almond gum and gum arabic aqueous dispersions were comparatively investigated. The interfacial tension of almond gum and gum arabic aqueous dispersions was measured using the pendant drop method in hexadecane. The asymptotic interfacial tension values for almond gum were significantly lower than the corresponding values measured for gum arabic, especially at high concentration. Rheological properties were characterized by steady and oscillatory tests using a coaxial geometry. Almond gum flow curves exhibited a shear thinning non-Newtonian behavior with a tendency to a Newtonian plateau at low shear rate, while gum arabic flow curves exhibited such behavior only at high shear rate. The influence of temperature (5-50  ℃) on the flow curves was studied at 4% (m/m) gum concentration and the Newtonian viscosities at infinite and at zero shear rate, for gum arabic and almond gum, respectively, were accurately fitted by an Arrhenius-type equation. The dynamic properties of the two gum dispersions were also studied. Both gum dispersions exhibited viscoelastic properties, with the viscous component being predominant in a wider range of concentrations for almond gum, while for gum arabic the elastic component being higher than the elastic one especially at higher concentrations.The rheological and interfacial tension properties of almond gum suggest that it may represent a possible substitute of gum arabic in different food applications.

  6. Non-equilibrium dynamics and structure of interfacial ice

    NASA Astrophysics Data System (ADS)

    Andreussi, Oliviero; Donadio, Davide; Parrinello, Michele; Zewail, Ahmed H.

    2006-07-01

    Stimulated by recent experiments [C.-Y. Ruan et al. Science 304, (2004) 81], we have performed molecular dynamics and ab initio structural studies of the laser-induced heating and restructuring processes of nanometer-scale ice on a substrate of chlorine terminated Si(1 1 1). Starting from proton disordered cubic ice configurations the thin film behavior has been characterized at several temperatures up to the melting point. The surface induces order with crystallization in the Ic lattice, but with void amorphous regions. The structure changes on the ultrashort time scale and restructures by heat dissipation depending on the relaxation time and final temperature. Our results show the general behavior observed experimentally, thus providing the nature of forces in the atomic-scale description of interfacial ice.

  7. Interfacial properties of asphaltenes at toluene-water interfaces.

    PubMed

    Zarkar, Sharli; Pauchard, Vincent; Farooq, Umer; Couzis, Alexander; Banerjee, Sanjoy

    2015-05-05

    Asphaltenes are "n-alkane insoluble" species in crude oil that stabilize water-in-oil emulsions. To understand asphaltene adsorption mechanisms at oil-water interfaces and coalescence blockage, we first studied the behavior in aliphatic oil-water systems in which asphaltenes are almost insoluble. They adsorbed as monomers, giving a unique master curve relating interfacial tension (IFT) to interfacial coverage through a Langmuir equation of state (EoS). The long-time surface coverage was independent of asphaltene bulk concentration and asymptotically approached the 2-D packing limit for polydisperse disks. On coalescence, the surface coverage exceeded the 2-D limit and the asphaltene film appeared to become solidlike, apparently undergoing a transition to a soft glassy material and blocking further coalescence. However, real systems consist of mixtures of aliphatic and aromatic components in which asphaltenes may be quite soluble. To understand solubility effects, we focus here on how the increased bulk solubility of asphaltenes affects their interfacial properties in comparison to aliphatic oil-water systems. Unlike the "almost irreversible" adsorption of asphaltenes where the asymptotic interfacial coverage was independent of the bulk concentration, an equilibrium surface pressure, dependent on bulk concentration, was obtained for toluene-water systems because of adsorption being balanced by desorption. The equilibrium surface coverage could be obtained from the short- and long-term Ward-Tordai approximations. The behavior of the equilibrium surface pressure with the equilibrium surface coverage was then derived. These data for various asphaltene concentrations were used to determine the EoS, which for toluene-water could also be fitted by the Langmuir EoS with Γ∞ = 3.3 molecule/nm(2), the same value as that found for these asphaltenes in aliphatic media. Asphaltene solubility in the bulk phase only appears to affect the adsorption isotherm but not the Eo

  8. The importance of experimental design on measurement of dynamic interfacial tension and interfacial rheology in diffusion-limited surfactant systems

    DOE PAGES

    Reichert, Matthew D.; Alvarez, Nicolas J.; Brooks, Carlton F.; ...

    2014-09-24

    Pendant bubble and drop devices are invaluable tools in understanding surfactant behavior at fluid–fluid interfaces. The simple instrumentation and analysis are used widely to determine adsorption isotherms, transport parameters, and interfacial rheology. However, much of the analysis performed is developed for planar interfaces. Moreover, the application of a planar analysis to drops and bubbles (curved interfaces) can lead to erroneous and unphysical results. We revisit this analysis for a well-studied surfactant system at air–water interfaces over a wide range of curvatures as applied to both expansion/contraction experiments and interfacial elasticity measurements. The impact of curvature and transport on measured propertiesmore » is quantified and compared to other scaling relationships in the literature. Our results provide tools to design interfacial experiments for accurate determination of isotherm, transport and elastic properties.« less

  9. Molecular Dynamics Simulation and Analysis of Interfacial Water at Selected Sulfide Mineral Surfaces under Anaerobic Conditions

    SciTech Connect

    Jin, Jiaqi; Miller, Jan D.; Dang, Liem X.

    2014-04-10

    In this paper, we report on a molecular dynamics simulation (MDS) study of the behavior of interfacial water at selected sulfide mineral surfaces under anaerobic conditions. The study revealed the interfacial water structure and wetting characteristics of the pyrite (100) surface, galena (100) surface, chalcopyrite (012) surface, sphalerite (110) surface, and molybdenite surfaces (i.e., the face, armchair-edge, and zigzag-edge surfaces), including simulated contact angles, relative number density profiles, water dipole orientations, hydrogen-bonding, and residence times. For force fields of the metal and sulfur atoms in selected sulfide minerals used in the MDS, we used the universal force field (UFF) and another set of force fields optimized by quantum chemical calculations for interactions with interfacial water molecules at selected sulfide mineral surfaces. Simulation results for the structural and dynamic properties of interfacial water molecules indicate the natural hydrophobic character for the selected sulfide mineral surfaces under anaerobic conditions as well as the relatively weak hydrophobicity for the sphalerite (110) surface and two molybdenite edge surfaces. Part of the financial support for this study was provided by the U.S. Department of Energy (DOE) under Basic Science Grant No. DE-FG-03-93ER14315. The Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the DOE, funded work performed by Liem X. Dang. Battelle operates Pacific Northwest National Laboratory for DOE. The calculations were carried out using computer resources provided by BES. The authors are grateful to Professor Tsun-Mei Chang for valuable discussions.

  10. Interfacial ionic 'liquids': connecting static and dynamic structures

    SciTech Connect

    Uysal, Ahmet; Zhou, Hua; Feng, Guang; Lee, Sang Soo; Li, Song; Cummings, Peter T.; Fulvio, Pasquale F.; Dai, Sheng; McDonough, John K.; Gogotsi, Yury G.; Fenter, Paul

    2014-12-05

    It is well known that room temperature ionic liquids (RTILs) often adopt a charge-separated layered structure, i.e. with alternating cation- and anion-rich layers, at electrified interfaces. However, the dynamic response of the layered structure to temporal variations in applied potential is not well understood. For this research, we used in situ, real-time x-ray reflectivity to study the potential-dependent electric double layer (EDL) structure of an imidazolium-based RTIL on charged epitaxial graphene during potential cycling as a function of temperature. The results suggest that the graphene–RTIL interfacial structure is bistable in which the EDL structure at any intermediate potential can be described by the combination of two extreme-potential structures whose proportions vary depending on the polarity and magnitude of the applied potential. This picture is supported by the EDL structures obtained by fully atomistic molecular dynamics simulations at various static potentials. Lastly, the potential-driven transition between the two structures is characterized by an increasing width but with an approximately fixed hysteresis magnitude as a function of temperature. The results are consistent with the coexistence of distinct anion- and cation-adsorbed structures separated by an energy barrier (~0.15 eV).

  11. Interfacial ionic 'liquids': connecting static and dynamic structures

    DOE PAGES

    Uysal, Ahmet; Zhou, Hua; Feng, Guang; ...

    2014-12-05

    It is well known that room temperature ionic liquids (RTILs) often adopt a charge-separated layered structure, i.e. with alternating cation- and anion-rich layers, at electrified interfaces. However, the dynamic response of the layered structure to temporal variations in applied potential is not well understood. For this research, we used in situ, real-time x-ray reflectivity to study the potential-dependent electric double layer (EDL) structure of an imidazolium-based RTIL on charged epitaxial graphene during potential cycling as a function of temperature. The results suggest that the graphene–RTIL interfacial structure is bistable in which the EDL structure at any intermediate potential can bemore » described by the combination of two extreme-potential structures whose proportions vary depending on the polarity and magnitude of the applied potential. This picture is supported by the EDL structures obtained by fully atomistic molecular dynamics simulations at various static potentials. Lastly, the potential-driven transition between the two structures is characterized by an increasing width but with an approximately fixed hysteresis magnitude as a function of temperature. The results are consistent with the coexistence of distinct anion- and cation-adsorbed structures separated by an energy barrier (~0.15 eV).« less

  12. Particle laden fluid interfaces: dynamics and interfacial rheology.

    PubMed

    Mendoza, Alma J; Guzmán, Eduardo; Martínez-Pedrero, Fernando; Ritacco, Hernán; Rubio, Ramón G; Ortega, Francisco; Starov, Victor M; Miller, Reinhard

    2014-04-01

    We review the dynamics of particle laden interfaces, both particle monolayers and particle+surfactant monolayers. We also discuss the use of the Brownian motion of microparticles trapped at fluid interfaces for measuring the shear rheology of surfactant and polymer monolayers. We describe the basic concepts of interfacial rheology and the different experimental methods for measuring both dilational and shear surface complex moduli over a broad range of frequencies, with emphasis in the micro-rheology methods. In the case of particles trapped at interfaces the calculation of the diffusion coefficient from the Brownian trajectories of the particles is calculated as a function of particle surface concentration. We describe in detail the calculation in the case of subdiffusive particle dynamics. A comprehensive review of dilational and shear rheology of particle monolayers and particle+surfactant monolayers is presented. Finally the advantages and current open problems of the use of the Brownian motion of microparticles for calculating the shear complex modulus of monolayers are described in detail.

  13. Calorimetric study of surface and interfacial properties of fine coal

    SciTech Connect

    Melkus, T.G.A.

    1986-01-01

    In order to study the surface/interfacial properties of fine coal, heat flux calorimeter was used to make heat of immersion (..delta..H/sub imm/) measurements. These heats have been shown to be a valuable means of investigating the chemistry and surface properties of solids as they interact with adsorbate molecules. In addition, heats of immersion can be used to characterize a solid in terms of hydrophobicity/hydrophilicity and estimate its relative wetting tendency. The first phase of experiments that were performed served as a basis for comparison of coal components/characteristics immersed in deionized, distilled water. The results of these experiments were found to correlate well with reported flotation trends. In the second phase of experiments, the solids that were previously investigated were immersed in various wetting media. The solids were characterized in terms of hydrophobicity/hydrophilicity and their relative wetting tendency was also established. Heat of immersion measurements using surfactant solutions demonstrated that preferential adsorption of the surfactant molecule occurs on the coal surface, thereby altering its surface properties. This was supported by laboratory vacuum filtration tests. Using flotation agents as the wetting medium, the heat of immersion was found to vary with kerosene concentration, pH, kaolin addition and oxidation of the solid surface. The results of these ..delta..H/sub imm/ measurements were found to correlate very well with results obtained by independent flotation experiments performed under the same conditions.

  14. Correlating interfacial properties with stress transfer in SMA composites

    SciTech Connect

    Kline, G.E.; Jonnalagadda, K.; Sottos, N.R.

    1995-12-31

    Shape memory alloy (SMA) wires have been proposed as large strain actuators for use in smart structures. SMA wires can be embedded in a host material to alter the stiffness or modal response and provide vibration control. The interaction between the embedded SMA and the host material is critical to applications requiring transfer of loads or strain from the wire to the host. Paine, Jones and Rogers have asserted the importance of interfacial adhesion between embedded SMA wires and the host material. When the SMA wires are actuated, large shear strains are generated at the SMA/host interface. The stronger the interface, the greater the transfer of strain from the actuator to the host material. Although there has been a significant amount of research dedicated to characterizing and modeling the response of SMA alone, little work has been done to understand the behavior of embedded SMA wires. Maximum displacement, load transfer and repeatability of actuation of the embedded wire are particularly critical in assessing the effects of the host material. This work continues to investigate the interaction between SMA wires and a host polymer matrix. High resolution photoelasticity was utilized to study the internal stresses induced during actuation of an embedded shape memory alloy wire in a polymer matrix. The influence of several wire surface treatments on the resulting stresses and load transfer was investigated. Four different surface treatments were considered: untreated, acid etched, hand sanded and sandblasted. Pull-out data indicated that sandblasting of wires increased the SMA/polymer interfacial bond strength while hand sanding and acid cleaning actually decreased the bond strength. Wires with greater adhesion (sandblasted) resulted in higher stresses induced in the polymer while those with lower adhesion transferred less load. Overall, properties of the SMA/polymer interface were shown to significantly affect the performance of the embedded SMA actuator.

  15. Interfacial and transport properties of nanoconstrained inorganic and organic materials

    NASA Astrophysics Data System (ADS)

    Kocherlakota, Lakshmi Suhasini

    Nanoscale constraints impact the material properties of both organic and inorganic systems. The systems specifically studied here are (i) nanoconstrained polymeric systems, poly(l-trimethylsilyl-1-propyne) (PTMSP) and poly(ethylene oxide) (PEO) relevant to gas separation membranes (ii) Zwitterionic polymers poly(sulfobetaine methacrylate)(pSBMA), poly(carboxybetaine acrylamide) (pCBAA), and poly(oligo(ethylene glycol) methyl methacrylate) (PEGMA) brushes critical for reducing bio-fouling (iii) Surface properties of N-layer graphene sheets. Interfacial constraints in ultrathin poly(l-trimethylsilyl-1-propyne) (PTMSP) membranes yielded gas permeabilities and CO2/helium selectivities that exceed bulk PTMSP membrane transport properties by up to three-fold for membranes of submicrometer thickness. Indicative of a free volume increase, a molecular energetic mobility analysis (involving intrinsic friction analysis) revealed enhanced methyl side group mobilities in thin PTMSP membranes with maximum permeation, compared to bulk films. Aging studies conducted over the timescales relevant to the conducted experiments signify that the free volume states in the thin film membranes are highly unstable in the presence of sorbing gases such as CO2. To maintain this high free volume configuration of polymer while improving the temporal stability an "inverse" architecture to conventional polymer nanocomposites was investigated, in which the polymer phase of PTMSP and PEO were interfacially and dimensionally constrained in nanoporous anodic aluminum oxide (AAO) membranes. While with this architecture the benefits of nanocomposite and ultrathin film membranes of PTMSP could be reproduced and improved upon, also the temporal stability could be enhanced substantially. The PEO-AAO nanocomposite membranes also revealed improved gas selectivity properties of CO2 over helium. In the thermal transition studies of zwitterionic pSBMA brushes a reversible critical transition temperature of 60

  16. Interfacial properties of cell culture media with cell-protecting additives.

    PubMed

    Michaels, J D; Nowak, J E; Mallik, A K; Koczo, K; Wasan, D T; Papoutsakis, E T

    1995-08-20

    In an effort to identify key rheological properties that contribute to cell protection against shear damage, we have measured surface shear and dilatationai viscosities, dynamic surface tension, foaminess, and foam stability for media containing cell-protecting additives. In a companion article,(18) we found that cell-to-bubble attachment was decreased in media containing Methocel, Pluronic F68, or polyvinyl alcohol (PVA). In medium containing polyethylene glycol (PEG) or potyvinyl-pyrrolidone (PVP), attachment was increased. PEG, PVP, serum (FBS), and serum albumin (BSA) increased the surface viscosity of the air/medium surface (thus, producing a more rigid interface), whereas F68 and PVA lowered it greatly. Foaming experiments showed that Methocel, PEG, PVA, and F68 decreased the foam half-life while FBS, BSA, and PVP were foam stabilizers. Interestingly, the foam stability of CHO cell suspensions decreased significantly for cell concentrations higher than ca. 2 x 10(6) cells/mL. Nonviable CHO cells reduced foam stability further. Dynamic surface tension values of the media tested were found significantly differentfrom their static surface tension values. The interfacial properties measured and the results presented in the companion study suggest that the additives that lower dynamic surface tension the most (Methocel, F68, and PVA) correlate well with reduced cell-to-bubble attachment, and thus, cell protection. Reduced dynamic surface tension with these additives implies faster surfactant adsorption, mobile interfaces, lower surface viscosity, and foam destabilization. Because PEG and PVP resulted in increased cell-to-bubble attachment and had different interfacial properties, a different mechanism (compared with Methocel, PVP, and F68) is apparently responsible for their protective effect. Finally, cell protection offered by FBS and BSA is attributed to the foam stabilization properties provided by these additives. (c) 1995 John Wiley & Sons Inc.

  17. A Thermodynamic Study of Dopant Interfacial Segregation Effect on Nanostability and Mechanical Properties

    NASA Astrophysics Data System (ADS)

    Wu, Longjia

    Nanoparticles, with great surface area and high surface to volume ratio, have been widely applied in many applications due to their unique size related effects. However, this high surface area character of nanoparticles also brings great excess energy to the whole system, making the system unstable and even causing the failure of nanoparticles, especially at higher temperatures. In order to maintain nanocrystalline structure of the materials, nanostability enhancement is of great significance in nanotechnology. It is well known that the global driving force for particles growth is to eliminate the excess energy brought by surface and grain boundary. Therefore, interfacial energetics has a great influence on the nanostability of the materials. And according to previous studies, dopant interfacial segregation could be a potential way to control the interfacial energetics of the nanoparticles and possibly lead to an improved nanostability. Furthermore, the interfacial energetics even can affect mechanical properties of nano-grain ceramic materials based on recent research. The main goals of the present work were to experimentally measure the interfacial energies of nanoparticles as well as nano-grain ceramics, modify the interfacial energetics through dopant segregation effect and engineer the nanostability and mechanical properties of the nanocrystalline materials through interfacial energetics modification. To achieve this goal, Mn cation has been chosen to introduce Mn interfacial segregation on ceria nanoparticles, and La cation has been added to 12 mol% yttria stabilized zirconia (12YSZ) and magnesium aluminate spinel (MAO) two-phase nano-grain ceramics to cause La interfacial segregation. Both of the dopant segregation phenomena were directly proved by electron energy loss spectroscopy (EELS). To quantify the dopant segregation effect on the interfacial energies, high-temperature oxide melt drop solution calorimetry, water adsorption calorimetry and differential

  18. Investigation of the mechanical and interfacial properties of adenovirus

    NASA Astrophysics Data System (ADS)

    Matthews, William Garrett

    The ability to investigate materials at the single molecule and macromolecule level became a reality with the introduction of the atomic force microscope (AFM) by Bennig et al. in 1986. Presented in this dissertation is a modification to the AFM that facilitates imaging of delicate samples under liquids. The instrument was subsequently used to investigate a variety of material and interfacial properties of adenovirus. Firstly, the elasticity of adenovirus particles in air and in water was measured. The virus was found to be some fifty fold more compliant in water than in air, with the measured elastic modulus changing from 15 MPa to 770 MPa. Individual viruses also were translated across a variety of surfaces, and the force required to do these manipulations was recorded. A variety of behaviors were observed, including evidence for rolling of the particles. This measurement constitutes one of the first direct observations of rolling behavior on this length scale. Finally, viruses were observed to shed their capsid proteins when deposited on positively charged magnesium intercalated mica. The resulting core structure was investigated, and the uncoating process was captured in a series of images. These images represent one of the first molecular level processes to be observed at the single molecule level.

  19. Investigation of Mechanical Properties and Interfacial Mechanics of Crystalline Nanomaterials

    NASA Astrophysics Data System (ADS)

    Qin, Qingquan

    Nanowires (NWs) and nanotubes (NTs) are critical building blocks of nanotechnologies. The operation and reliability of these nanomaterials based devices depend on their mechanical properties of the nanomaterials, which is therefore important to accurately measure the mechanical properties. Besides, the NW--substrate interfaces also play a critical role in both mechanical reliability and electrical performance of these nanodevices, especially when the size of the NW is small. In this thesis, we focus on the mechanical properties and interface mechanics of three important one dimensional (1D) nanomaterials: ZnO NWs, Ag NWs and Si NWs. For the size effect study, this thesis presents a systematic experimental investigation on the elastic and failure properties of ZnO NWs under different loading modes: tension and buckling. Both tensile modulus (from tension) and bending modulus (from buckling) were found to increase as the NW diameter decreased from 80 to 20 nm. The elastic modulus also shows loading mode dependent; the bending modulus increases more rapidly than the tensile modulus. The tension experiments showed that fracture strain and strength of ZnO NWs increase as the NW diameter decrease. A resonance testing setup was developed to measure elastic modulus of ZnO NWs to confirm the loading mode dependent effect. A systematic study was conducted on the effect of clamping on resonance frequency and thus measured Young's modulus of NWs via a combined experiment and simulation approach. A simple scaling law was provided as guidelines for future designs to accurate measure elastic modulus of a cantilevered NW using the resonance method. This thesis reports the first quantitative measurement of a full spectrum of mechanical properties of five-fold twinned Ag NWs including Young's modulus, yield strength and ultimate tensile strength. In situ tensile testing of Ag NWs with diameters between 34 and 130 nm was carried out inside a SEM. Young's modulus, yield strength and

  20. Interfacial and mechanical properties of self-assembling systems

    NASA Astrophysics Data System (ADS)

    Carvajal, Daniel

    Self-assembly is a fascinating phenomena where interactions between small subunits allow them to aggregate and form complex structures that can span many length scales. These self-assembled structures are especially important in biology where they are necessary for life as we know it. This dissertation is a study of three very different self-assembling systems, all of which have important connections to biology and biological systems. Drop shape analysis was used to study the interfacial assembly of amphiphilic block copolymers at the oil/water interface. When biologically functionalyzed copolymers are used, this system can serve as a model for receptor-ligand interactions that are used by cells to perform many activities, such as interact with their surroundings. The physical properties of a self-assembling membrane system were quantified using membrane inflation and swelling experiments. These types of membranes may have important applications in medicine such as drug eluting (growth factor eluting) scaffolds to aid in wound healing. The factors affecting the properties of bis(leucine) oxalamide gels were also explored. We believe that this particular system will serve as an appropriate model for biological gels that are made up of fiber-like and/or rod-like structures. During the course of the research presented in this dissertation, many new techniques were developed specifically to allow/aid the study of these distinct self-assembling systems. For example, numerical methods were used to predict drop stability for drop shape analysis experiments and the methods used to create reproducibly create self-assembling membranes were developed specifically for this purpose. The development of these new techniques is an integral part of the thesis and should aid future students who work on these projects. A number ongoing projects and interesting research directions for each one of the projects is also presented.

  1. Interfacial effects on dielectric properties of polymer-particle nanocomposites

    NASA Astrophysics Data System (ADS)

    Siddabattuni, Sasidhar Veeranjaneyulu

    Dielectric materials that are capable of efficiently storing large amounts of electrical energy are desirable for many electronic and power devices. Since the electrical energy density in a dielectric material is limited to epsilonVb2/2, where is the dielectric permittivity of the material and Vb is the breakdown strength, increased permittivity and breakdown strength are required for large energy storage density. Interfacial effects can influence the dielectric properties, especially dielectric breakdown resistance in polymer-particle nanocomposites. Several functional organophosphates were used to modify the surface of titania and barium titanate nanofiller particles in order to achieve covalent interface when interacted with polymer and to study the influence the electronic nature of filler surfaces on dielectric properties, in particular the breakdown resistance. Surface modified powders were analyzed by thermogravimetric analysis (TGA) and by X-ray photoelectron spectroscopy (XPS). The dielectric composite films obtained by incorporating surface modified powders in epoxy thermosetting polymer were analyzed by differential scanning calorimetry (DSC), scanning electron microscopy (SEM), impedance spectroscopy, and dielectric breakdown strength measurements. At 30 vol-% filler concentration, a calculated energy density of ˜8 J/cm3 was observed for titania based composites and ˜8.3 J/cm3 for barium titanate based composites involving electron scavenging interface with minimal dielectric losses compared to pure polymer. Covalent interface composites yielded energy density of ˜7.5 J/cm3 for barium titanate based composites at 30 vol.-%. The data indicate that improved dispersion, breakdown strengths and energy densities resulted when electron-poor functional groups were located at the particle surfaces even compared to covalent interface.

  2. Specific effects of monovalent counterions on the structural and interfacial properties of dodecyl sulfate monolayers.

    PubMed

    Allen, Daniel T; Saaka, Yussif; Pardo, Luis Carlos; Lawrence, M Jayne; Lorenz, Christian D

    2016-11-09

    A series of molecular dynamics simulations have been conducted in order to study the specific ion effects of Li(+), Na(+), Cs(+) and NH4(+) cations on dodecyl sulfate (DS(-)) monolayers. Varying the counterion had no appreciable effect on the structure of the surfactant molecules within the different monolayers. However, the different counterions have a significant effect on the interfacial properties of the monolayer. In particular, we have investigated to what extent each of the counterions is dehydrated when interacting with the DS(-) headgroup, the specific interactions between the counterions and the headgroup and the salt bridging of the headgroups caused by each counterion. The NH4(+) ions are found to directly compete with water molecules to form hydrogen bonds with the DS(-) headgroup and as a result the ammonium dodecyl sulfate monolayer is the least hydrated of any of those studied. The Cs(+) ions are strongly bound to the headgroup and weakly hydrated, such that they would prefer to displace water in the DS(-) hydration shell to interact with the headgroups. In the case of the Li(+) ions, they interact almost as strongly with the DS(-) headgroups as the Na(+) ions, but are generally less hydrated than the Na(+) ions and consequently the lithium dodecyl sulfate monolayers are less hydrated than the sodium dodecyl sulfate monolayers. Therefore, by changing the counterion, one can modify the interfacial properties of the surfactant monolayer, and thus affect their ability to encapsulate poorly water soluble drug molecules, which we discuss further in the manuscript.

  3. Interfacial and emulsifying properties of soybean peptides with different degrees of hydrolysis.

    PubMed

    Imura, Tomohiro; Nakayama, Mio; Taira, Toshiaki; Sakai, Hideki; Abe, Masahiko; Kitamoto, Dai

    2015-01-01

    In this study, the effects of the degree of hydrolysis on the interfacial and emulsifying properties of soybean peptides were evaluated based on surface and interfacial tension, dynamic light scattering (DLS), and freeze-fracture transmission electron microscopy (FF-TEM) analyses. Of the five evaluated soybean peptides (SP95, SP87, SP75, SP49, and SP23), those with higher degrees of hydrolysis (SP95 and SP87) did not exhibit noticeable surface-active properties in water, whereas those with relatively low degrees of hydrolysis (SP75, SP49, and SP23) exhibited remarkable surface tension-lowering activity. The latter set (SP75, SP49, and SP23) also formed giant associates with average sizes ranging from 64.5 nm to 82.6 nm above their critical association concentration (CAC). Moreover, SP23 with the lowest degree of hydrolysis exhibited excellent emulsifying activity for soybean oil, and FF-TEM analysis demonstrated that the emulsions were stabilized by a lamella-like multilayer peptide structure on the oil droplets that prevented coagulation. The peptide with the lowest degree of hydrolysis (SP23) was effective not only for soybean oil emulsification, but also for the emulsification of liquid paraffin and silicon oil that are generally difficult to emulsify.

  4. Relationship Between Interfacial Strength and Materials Properties in Hybrid Organic/Inorganic Nanomaterials

    NASA Astrophysics Data System (ADS)

    Snyder, Chad; Richardson, Mickey; Zhou, Jing; Holmes, Gale; Karim, Alamgir; D'Souza, Nandika

    2008-03-01

    Thermal interface materials (TIM's) are critical to the semiconductor electronics industry for heat dissipation, a potential show-stopper for future technology nodes. Essentially, an epoxy nanocomposite, TIMs suffer from a series of typical nanocomposite limitations including heat conduction in nanoscale inclusions, nanoparticle dispersion, void formation with thermal cycling, and interfacial resistance between the matrix and filler. It is postulated that the interfacial adhesion between the matrix and nanofiller is at the root cause of many of these difficulties, however, few techniques exist to characterize this critical property. Compounding this are the overall difficulties associated with characterizing these materials in their ultimate applications, i.e., thin films. To this end, a novel series of organic/inorganic hybrid nanostructured materials based on layered double hydroxides in epoxy matrices were designed as a test bed to develop the measurement techniques needed to elucidate the relationship between the material structure and dynamics and the ultimate materials properties. Initial results are presented based on characterization by mechanical, dielectric, and thermal spectroscopies.

  5. Interfacial structure and wetting properties of water droplets on graphene under a static electric field.

    PubMed

    Ren, Hongru; Zhang, Leining; Li, Xiongying; Li, Yifan; Wu, Weikang; Li, Hui

    2015-09-28

    The behavior of water droplets located on graphene in the presence of various external electric fields (E-fields) is investigated using classical molecular dynamics (MD) simulations. We explore the effect of E-field on mass density distribution, water polarization as well as hydrogen bonds (H-bonds) to gain insight into the wetting properties of water droplets on graphene and their interfacial structure under uniform E-fields. The MD simulation results reveal that the equilibrium water droplets present a hemispherical, a conical and an ordered cylindrical shape with the increase of external E-field intensity. Accompanied by the shape variation of water droplets, the dipole orientation of water molecules experiences a remarkable change from a disordered state to an ordered state because of the polarization of water molecules induced by static E-field. The distinct two peaks in mass density and H-bond distribution profiles demonstrate that water has a layering structure in the interfacial region, which sensitively depends on the strong E-field (>0.8 V nm(-1)). In addition, when the external E-field is parallel to the substrate, the E-field would make the contact angle of the water droplets become small and increase its wettability. Our findings provide the possibility to control the structure and wetting properties of water on graphene by tuning the direction and intensity of external E-field which is of importance for relevant industrial processes on the solid surface.

  6. Interfacial microstructure and properties of carbon fiber composites modified with graphene oxide.

    PubMed

    Zhang, Xiaoqing; Fan, Xinyu; Yan, Chun; Li, Hongzhou; Zhu, Yingdan; Li, Xiaotuo; Yu, Liping

    2012-03-01

    The performance of carbon fiber-reinforced composites is dependent to a great extent on the properties of fiber-matrix interface. To improve the interfacial properties in carbon fiber/epoxy composites, we directly introduced graphene oxide (GO) sheets dispersed in the fiber sizing onto the surface of individual carbon fibers. The applied graphite oxide, which could be exfoliated to single-layer GO sheets, was verified by atomic force microscope (AFM). The surface topography of modified carbon fibers and the distribution of GO sheets in the interfacial region of carbon fibers were detected by scanning electron microscopy (SEM). The interfacial properties between carbon fiber and matrix were investigated by microbond test and three-point short beam shear test. The tensile properties of unidirectional (UD) composites were investigated in accordance with ASTM standards. The results of the tests reveal an improved interfacial and tensile properties in GO-modified carbon fiber composites. Furthermore, significant enhancement of interfacial shear strength (IFSS), interlaminar shear strength (ILSS), and tensile properties was achieved in the composites when only 5 wt % of GO sheets introduced in the fiber sizing. This means that an alternative method for improving the interfacial and tensile properties of carbon fiber composites by controlling the fiber-matrix interface was developed. Such multiscale reinforced composites show great potential with their improved mechanical performance to be likely applied in the aerospace and automotive industries.

  7. Identifying mechanisms of interfacial dynamics using single-molecule tracking.

    PubMed

    Kastantin, Mark; Walder, Robert; Schwartz, Daniel K

    2012-08-28

    The "soft" (i.e., noncovalent) interactions between molecules and surfaces are complex and highly varied (e.g., hydrophobic, hydrogen bonding, and ionic), often leading to heterogeneous interfacial behavior. Heterogeneity can arise either from the spatial variation of the surface/interface itself or from molecular configurations (i.e., conformation, orientation, aggregation state, etc.). By observing the adsorption, diffusion, and desorption of individual fluorescent molecules, single-molecule tracking can characterize these types of heterogeneous interfacial behavior in ways that are inaccessible to traditional ensemble-averaged methods. Moreover, the fluorescence intensity or emission wavelength (in resonance energy transfer experiments) can be used to track the molecular configuration and simultaneously directly relate this to the resulting interfacial mobility or affinity. In this feature article, we review recent advances involving the use of single-molecule tracking to characterize heterogeneous molecule-surface interactions including multiple modes of diffusion and desorption associated with both internal and external molecular configuration, Arrhenius-activated interfacial transport, spatially dependent interactions, and many more.

  8. Identifying Mechanisms of Interfacial Dynamics Using Single-Molecule Tracking

    PubMed Central

    Kastantin, Mark; Walder, Robert; Schwartz, Daniel K.

    2012-01-01

    The “soft” (i.e. non-covalent) interactions between molecules and surfaces are complex and highly-varied (e.g. hydrophobic, hydrogen bonding, ionic) often leading to heterogeneous interfacial behavior. Heterogeneity can arise either from spatial variation of the surface/interface itself or from molecular configurations (i.e. conformation, orientation, aggregation state, etc.). By observing adsorption, diffusion, and desorption of individual fluorescent molecules, single-molecule tracking can characterize these types of heterogeneous interfacial behavior in ways that are inaccessible to traditional ensemble-averaged methods. Moreover, the fluorescence intensity or emission wavelength (in resonance energy transfer experiments) can be used to simultaneously track molecular configuration and directly relate this to the resulting interfacial mobility or affinity. In this feature article, we review recent advances involving the use of single-molecule tracking to characterize heterogeneous molecule-surface interactions including: multiple modes of diffusion and desorption associated with both internal and external molecular configuration, Arrhenius activated interfacial transport, spatially dependent interactions, and many more. PMID:22716995

  9. Interfacial solvation and excited state photophysical properties of 7-aminocoumarins at silica/liquid interfaces

    NASA Astrophysics Data System (ADS)

    Roy, Debjani

    The properties of solutes adsorbed at interfaces can be very different compared to bulk solution limits. This thesis examines how polar, hydrophilic silica surfaces and different solvents systematically change a solute's equilibrium and dynamic solvation environment at solid/liquid interfaces. The primary tools used in these studies are steady state fluorescence spectroscopy and time correlated single photon counting (TCSPC) --a fluorescence method capable resolving fluorescence emission on the picosecond timescale. To sample adsorbed solutes, TCSPC experiments were carried out in total internal reflection (TIR) geometry. These studies used total of six different 7-aminocoumarin dyes to isolate the effects of molecular and electronic structure on solute photophysical behavior. Fluorescence lifetimes measured in the TIR geometry are compared to the lifetimes of coumarins in bulk solution using different solvents to infer interfacial polarity and excited state solute conformation and dynamics. Steady state emission experiments measuring the behavior of the coumarins adsorbed at silica surfaces from bulk methanol solutions show that all coumarins had a similar affinity DeltaG ads ˜ - 25-30 kJ/mole. Despite these similar adsorption energetics solute structure had a very pronounced effect on the tendency of solutes to aggregate and form multilayers. Our finding suggests that hydrogen bonding donating properties of the silica surface plays a dominant role in determining the interfacial behavior of these solutes. The silica surface also had pronounced effects on the time dependent emission of some solutes. In particular, the strong hydrogen bond donating properties of the silica surface inhibit formation of a planar, charge transfer state through hydrogen bond donation to the solute's amine group. A consequence of this interaction is that the time dependent emission from solutes adsorbed at the surface appears to be more similar to emission from solutes in nonpolar

  10. Structural characterization of interfacial n-octanol and 3-octanol using molecular dynamic simulations.

    PubMed

    Napoleon, Raeanne L; Moore, Preston B

    2006-03-02

    Structurally isomeric octanol interfacial systems, water/vapor, 3-octanol/vapor, n-octanol/vapor, 3-octanol/water, and n-octanol/water are investigated at 298 K using molecular dynamics simulation techniques. The present study is intended to investigate strongly associated liquid/liquid interfaces and probe the atomistic structure of these interfaces. The octanol and water molecules were initially placed randomly into a box and were equilibrated using constant pressure techniques to minimize bias within the initial conditions as well as to fully sample the structural conformations of the interface. An interface formed via phase separation during equilibration and resulted in a slab geometry with a molecularly sharp interface. However, some water molecules remained within the octanol phase with a mole fraction of 0.12 after equilibration. The resulting "wet" octanol interfaces were analyzed using density profiles and orientational order parameters. Our results support the hypothesis of an ordered interface only 1 or 2 molecular layers deep before bulk properties are reached for both the 3-octanol and water systems. However, in contrast to most other interfacial systems studied by molecular dynamics simulations, the n-octanol interface extends for several molecular layers. The octanol hydroxyl groups form a hydrogen-bonding network with water which orders the surface molecules toward a preferred direction and produces a hydrophilic/hydrophobic layering. The ordered n-octanol produces an oscillating low-high density of oxygen atoms out of phase with a high-low density of carbon atoms, consistent with an oscillating dielectric. In contrast, the isomeric 3-octanol has only a single carbon-rich layer directly proximal to the interface, which is a result of the different molecular topology. Both 3-octanol and n-octanol roughen the water interface with respect to the water/vapor interface. The "wet" octanol phases, in the octanol/water systems reach bulk properties in a

  11. Insights into the role of protein molecule size and structure on interfacial properties using designed sequences

    PubMed Central

    Dwyer, Mirjana Dimitrijev; He, Lizhong; James, Michael; Nelson, Andrew; Middelberg, Anton P. J.

    2013-01-01

    Mixtures of a large, structured protein with a smaller, unstructured component are inherently complex and hard to characterize at interfaces, leading to difficulties in understanding their interfacial behaviours and, therefore, formulation optimization. Here, we investigated interfacial properties of such a mixed system. Simplicity was achieved using designed sequences in which chemical differences had been eliminated to isolate the effect of molecular size and structure, namely a short unstructured peptide (DAMP1) and its longer structured protein concatamer (DAMP4). Interfacial tension measurements suggested that the size and bulk structuring of the larger molecule led to much slower adsorption kinetics. Neutron reflectometry at equilibrium revealed that both molecules adsorbed as a monolayer to the air–water interface (indicating unfolding of DAMP4 to give a chain of four connected DAMP1 molecules), with a concentration ratio equal to that in the bulk. This suggests the overall free energy of adsorption is equal despite differences in size and bulk structure. At small interfacial extensional strains, only molecule packing influenced the stress response. At larger strains, the effect of size became apparent, with DAMP4 registering a higher stress response and interfacial elasticity. When both components were present at the interface, most stress-dissipating movement was achieved by DAMP1. This work thus provides insights into the role of proteins' molecular size and structure on their interfacial properties, and the designed sequences introduced here can serve as effective tools for interfacial studies of proteins and polymers. PMID:23303222

  12. Intermittent Single-Molecule Interfacial Electron Transfer Dynamics

    SciTech Connect

    Biju, Vasudevan P.; Micic, Miodrag; Hu, Dehong; Lu, H. Peter

    2004-08-04

    We report on single molecule studies of photosensitized interfacial electron transfer (ET) processes in Coumarin 343 (C343)-TiO2 nanoparticle (NP) and Cresyl Violet (CV+)-TiO2 NP systems, using time-correlated single photon counting coupled with scanning confocal fluorescence microscopy. Fluorescence intensity trajectories of individual dye molecules adsorbed on a semiconductor NP surface showed fluorescence fluctuations and blinking, with time constrants distributed from sub-milliseconds to several seconds.

  13. Sound-induced Interfacial Dynamics in a Microfluidic Two-phase Flow

    NASA Astrophysics Data System (ADS)

    Mak, Sze Yi; Shum, Ho Cheung

    2014-11-01

    Retrieving sound wave by a fluidic means is challenging due to the difficulty in visualizing the very minute sound-induced fluid motion. This work studies the interfacial response of multiphase systems towards fluctuation in the flow. We demonstrate a direct visualization of music in the form of ripples at a microfluidic aqueous-aqueous interface with an ultra-low interfacial tension. The interface shows a passive response to sound of different frequencies with sufficiently precise time resolution, enabling the recording of musical notes and even subsequent reconstruction with high fidelity. This suggests that sensing and transmitting vibrations as tiny as those induced by sound could be realized in low interfacial tension systems. The robust control of the interfacial dynamics could be adopted for droplet and complex-fiber generation.

  14. Ligand and interfacial dynamics in a homodimeric hemoglobin

    PubMed Central

    Gupta, Prashant Kumar; Meuwly, Markus

    2016-01-01

    The structural dynamics of dimeric hemoglobin (HbI) from Scapharca inaequivalvis in different ligand-binding states is studied from atomistic simulations on the μs time scale. The intermediates are between the fully ligand-bound (R) and ligand-free (T) states. Tertiary structural changes, such as rotation of the side chain of Phe97, breaking of the Lys96–heme salt bridge, and the Fe–Fe separation, are characterized and the water dynamics along the R-T transition is analyzed. All these properties for the intermediates are bracketed by those determined experimentally for the fully ligand-bound and ligand-free proteins, respectively. The dynamics of the two monomers is asymmetric on the 100 ns timescale. Several spontaneous rotations of the Phe97 side chain are observed which suggest a typical time scale of 50–100 ns for this process. Ligand migration pathways include regions between the B/G and C/G helices and, if observed, take place in the 100 ns time scale. PMID:26958581

  15. Effect of Neck Formation on the Measurement of Dynamic Interfacial Tension in a Drop Volume Tensiometer

    PubMed

    Campanelli; Wang

    1997-06-15

    Dynamic interfacial tension values obtained by drop volume tensiometry will be affected under certain experimental conditions by the formation of a neck between the drop and the capillary tip. This phenomenon must be accounted for to obtain accurate values of interfacial tension. In this work, neck formation for a water-mineral oil system is studied under conditions where hydrodynamic effects can be neglected. A model originally developed for the determination of the surface tension of a suspended drop is modified for application to dynamic interfacial tensions of surfactant-containing liquids. The model relates apparent values of interfacial tension calculated from drops possessing necks to actual values. Experiments with Span 80 (sorbitan monooleate) and sodium dodecyl sulfate (SDS) surfactants in a mineral oil-water system are used to test the validity of the developed model. For the small tip diameter used, good agreement is obtained for Span 80 up to the critical micelle concentration, and for low concentrations of SDS, when the surfactant adsorption is diffusion-limited. In both cases, the neck diameter of the growing drop can be considered constant over the range of dynamic interfacial tensions tested.

  16. Wetting and interfacial properties of water nanodroplets in contact with graphene and monolayer boron-nitride sheets.

    PubMed

    Li, Hui; Zeng, Xiao Cheng

    2012-03-27

    Born-Oppenheim quantum molecular dynamics (QMD) simulations are performed to investigate wetting, diffusive, and interfacial properties of water nanodroplets in contact with a graphene sheet or a monolayer boron-nitride (BN) sheet. Contact angles of the water nanodroplets on the two sheets are computed for the first time using QMD simulations. Structural and dynamic properties of the water droplets near the graphene or BN sheet are also studied to gain insights into the interfacial interaction between the water droplet and the substrate. QMD simulation results are compared with those from previous classic MD simulations and with the experimental measurements. The QMD simulations show that the graphene sheet yields a contact angle of 87°, while the monolayer BN sheet gives rise to a contact angle of 86°. Hence, like graphene, the monolayer BN sheet is also weakly hydrophobic, even though the BN bonds entail a large local dipole moment. QMD simulations also show that the interfacial water can induce net positive charges on the contacting surface of the graphene and monolayer BN sheets, and such charge induction may affect electronic structure of the contacting graphene in view that graphene is a semimetal. Contact angles of nanodroplets of water in a supercooled state on the graphene are also computed. It is found that under the supercooled condition, water nanodroplets exhibit an appreciably larger contact angle than under the ambient condition.

  17. Tunable Magnetization Dynamics in Interfacially Modified Ni81Fe19/Pt Bilayer Thin Film Microstructures

    PubMed Central

    Ganguly, Arnab; Azzawi, Sinan; Saha, Susmita; King, J. A.; Rowan-Robinson, R. M.; Hindmarch, A. T.; Sinha, Jaivardhan; Atkinson, Del; Barman, Anjan

    2015-01-01

    Interface modification for control of ultrafast magnetic properties using low-dose focused ion beam irradiation is demonstrated for bilayers of two technologically important materials: Ni81Fe19 and Pt. Magnetization dynamics were studied using an all-optical time-resolved magneto-optical Kerr microscopy method. Magnetization relaxation, precession, damping and the spatial coherence of magnetization dynamics were studied. Magnetization precession was fitted with a single-mode damped sinusoid to extract the Gilbert damping parameter. A systematic study of the damping parameter and frequency as a function of irradiation dose varying from 0 to 3.3 pC/μm2 shows a complex dependence upon ion beam dose. This is interpreted in terms of both intrinsic effects and extrinsic two-magnon scattering effects resulting from the expansion of the interfacial region and the creation of a compositionally graded alloy. The results suggest a new direction for the control of precessional magnetization dynamics, and open the opportunity to optimize high-speed magnetic devices. PMID:26621499

  18. Tunable Magnetization Dynamics in Interfacially Modified Ni81Fe19/Pt Bilayer Thin Film Microstructures.

    PubMed

    Ganguly, Arnab; Azzawi, Sinan; Saha, Susmita; King, J A; Rowan-Robinson, R M; Hindmarch, A T; Sinha, Jaivardhan; Atkinson, Del; Barman, Anjan

    2015-12-01

    Interface modification for control of ultrafast magnetic properties using low-dose focused ion beam irradiation is demonstrated for bilayers of two technologically important materials: Ni81Fe19 and Pt. Magnetization dynamics were studied using an all-optical time-resolved magneto-optical Kerr microscopy method. Magnetization relaxation, precession, damping and the spatial coherence of magnetization dynamics were studied. Magnetization precession was fitted with a single-mode damped sinusoid to extract the Gilbert damping parameter. A systematic study of the damping parameter and frequency as a function of irradiation dose varying from 0 to 3.3 pC/μm(2) shows a complex dependence upon ion beam dose. This is interpreted in terms of both intrinsic effects and extrinsic two-magnon scattering effects resulting from the expansion of the interfacial region and the creation of a compositionally graded alloy. The results suggest a new direction for the control of precessional magnetization dynamics, and open the opportunity to optimize high-speed magnetic devices.

  19. Interfacial Polymerization on Dynamic Complex Colloids: Creating Stabilized Janus Droplets.

    PubMed

    He, Yuan; Savagatrup, Suchol; Zarzar, Lauren D; Swager, Timothy M

    2017-03-01

    Complex emulsions, including Janus droplets, are becoming increasingly important in pharmaceuticals and medical diagnostics, the fabrication of microcapsules for drug delivery, chemical sensing, E-paper display technologies, and optics. Because fluid Janus droplets are often sensitive to external perturbation, such as unexpected changes in the concentration of the surfactants or surface-active biomolecules in the environment, stabilizing their morphology is critical for many real-world applications. To endow Janus droplets with resistance to external chemical perturbations, we demonstrate a general and robust method of creating polymeric hemispherical shells via interfacial free-radical polymerization on the Janus droplets. The polymeric hemispherical shells were characterized by optical and fluorescence microscopy, scanning electron microscopy, and confocal laser scanning microscopy. By comparing phase diagrams of a regular Janus droplet and a Janus droplet with the hemispherical shell, we show that the formation of the hemispherical shell nearly doubles the range of the Janus morphology and maintains the Janus morphology upon a certain degree of external perturbation (e.g., adding hydrocarbon-water or fluorocarbon-water surfactants). We attribute the increased stability of the Janus droplets to (1) the surfactant nature of polymeric shell formed and (2) increase in interfacial tension between hydrocarbon and fluorocarbon due to polymer shell formation. This finding opens the door of utilizing these stabilized Janus droplets in a demanding environment.

  20. Comparative study on dispersion and interfacial properties of single walled carbon nanotube/polymer composites using Hansen solubility parameters.

    PubMed

    Ma, Jing; Larsen, Raino Mikael

    2013-02-01

    Dispersion and interfacial strain transfer of single walled carbon nanotubes (SWNTs) are two major challenges for the utilization of SWNTs as reinforcements in polymer composites. Surface modifications could help change the dispersion and interfacial properties. In this study, nanocomposites were fabricated by solution blending 1 wt % SWNTs with various modification (nonmodified, nitric acid functionalized, and amine functionalized SWNTs) and three kinds of polymeric materials (polycarbonate, polyvinylidene fluoride, and epoxy). Chemical compatibilities between SWNTs and solvents or polymers are calculated by the Hansen solubility parameters (HSP) method. The dispersion of the SWNTs in solvents is evaluated by dynamic light scattering. The dispersion of SWNTs in polymers evaluated by a light optical microscope (LOM) generally agrees with the HSP prediction. The strain transfer from the matrix to SWNTs is mainly related to the dispersion, the bundle size, the residual thermal stresses on the sample, and, to lesser degree, the HSP.

  1. Effects of Graphene Oxide Modified Sizing Agents on Interfacial Properties of Carbon Fibers/Epoxy Composites.

    PubMed

    Zhang, Qingbo; Jiang, Dawei; Liu, Li; Huang, Yudong; Long, Jun; Wu, Guangshun; Wu, Zijian; Umar, Ahmad; Guo, Jiang; Zhang, Xi; Guo, Zhanhu

    2015-12-01

    A kind of graphene oxide (GO) modified sizing agent was used to improve the interfacial properties of carbon fibers/epoxy composites. The surface topography of carbon fibers was investigated by scanning electron microscopy (SEM). The surface compositions of carbon fibers were determined by X-ray photoelectron spectroscopy (XPS) and the interfacial properties of composites were studied by interlaminar shear strength (ILSS). The results show that the existence of GO increases the content of reactive functional groups on carbon fiber surface. Thus it enhances the interfacial properties of carbon fibers/epoxy composites. When GO loading in sizing agents is 1 wt%, the ILSS value of composite reaches to 96.2 MPa, which is increased by 27.2% while comparing with unsized carbon fiber composites. Furthermore, the ILSS of composites after aging is also increased significantly with GO modified sizing agents.

  2. Effect of interfacial entanglement density on the melt and glassy properties of attractive polymer nanocomposites

    NASA Astrophysics Data System (ADS)

    Senses, Erkan; Akcora, Pinar

    2014-03-01

    Individual dispersion of silica nanoparticles of 13 nm and 56 nm sizes in poly(methyl methacrylate) is achieved by the right choice of a solvent.By using this well-defined model attractive system, it was shown in our previous work that the conformation of PMMA on attractive silica surfaces can be dynamically altered by applying large amplitude oscillatory shear (LAOS) well above the Tg of the polymer.Correspondingly, the entanglement density of polymer is increased due to dynamic heterogeneities between the matrix and the adsorbed polymer. Here, we investigate, on the same system, the effect of different interfacial entanglement densities on the melt and glassy properties (Tg, fragility and physical aging).Instead of surface modification of particles, which leads to poor control over the dispersion, we tuned the interfaces by applying LAOS above Tg of the composites and by using binary blends of short (Mw<Me) PMMA chains.With various nanoparticle concentrations and polymer blend ratios, we systematically study the effect of the confinement parameter (ID/2Rg) on the glass transition and dynamic fragility obtained from DSC and rheometry.Our results suggest that unlike Tg, the fragility presents strong dependence on ID/2Rg.

  3. Effect of ZnO nanoparticle and hexadecyltrimethylammonium bromide on the dynamic and equilibrium oil-water interfacial tension.

    PubMed

    Moghadam, Tahereh Fereidooni; Azizian, Saeid

    2014-02-13

    The effect of ZnO nanoparticles on the dynamic and equilibrium interfacial tension in the presence and absence of cationic surfactant CTAB was investigated. The results show that nanoparticles solely have no effect on interfacial tension. However, in the presence of CTAB, both particles and surfactants are adsorbed at the interface, and by a synergistic effect decrease the interfacial tension more. The effect of ZnO nanoparticles on the contact angle and stability of emulsions was studied too. The dynamic interfacial tension data were fitted with two different models. The results show that the adsorption mechanism of surfactant from bulk to interface was controlled by the mixed diffusion-kinetic model.

  4. Finite-size effects on molecular dynamics interfacial thermal-resistance predictions

    NASA Astrophysics Data System (ADS)

    Liang, Zhi; Keblinski, Pawel

    2014-08-01

    Using molecular dynamics simulations, we study the role of finite size effects on the determination of interfacial thermal resistance between two solids characterized by high phonon mean free paths. In particular, we will show that a direct, heat source-sink method leads to strong size effect, associated with ballistic phonon transport to and from, and specular reflections at the simulation domain boundary. Lack of proper account for these effects can lead to incorrect predictions about the role of interfacial bonding and structure on interfacial thermal resistance. We also show that the finite size effect can be dramatically reduced by introduction of rough external boundaries leading to diffuse phonon scattering, as explicitly demonstrated by phonon wave-packet simulations. Finally, we demonstrate that when careful considerations are given to the effects associated with the finite heat capacity of the simulation domains and phonon scattering from the external surfaces, a size-independent interfacial resistance can be properly extracted from the time integral of the correlation function of heat power across the interface. Our work demonstrates that reliable and consistent values of the interfacial thermal resistance can be obtained by equilibrium and nonequilibrium methods with a relatively small computational cost.

  5. Surface and Interfacial Properties of Ga0.47In0.53As Alloys.

    DTIC Science & Technology

    2014-09-26

    S. TYPE OF REPORT & PERIOD COVERED Surface and Interfacial Properties of Final Report Ga0 471n0 53As Alloys April 1. 󈨘 to March 31,󈨙S. PERFORMING...for growing binary and ternary III-V alloy semiconducting layers. Gallium arsenide layers grown with this MBE system have electrical properties which... properties and impurity * 2 doping with both donors and acceptors of this system. However, the availability of the two ternary alloys : Ino 52A10 48As

  6. Solid solution directionally solidified eutectics: Model systems for structure-property relationships in interfacial fracture

    NASA Astrophysics Data System (ADS)

    Brewer, Luke Nathaniel

    The next generation of high temperature materials for application in aerospace and power generation systems will be required to withstand temperatures well in excess of 1200°C, often in oxidizing atmospheres. Oxide-oxide directionally solidified eutectics (DSE's) have shown promise as high temperature ceramic materials, only to be limited by their lack of fracture toughness at room temperature. In the case of DSE oxide materials, the interfacial fracture behavior has been blamed for the poor performance in the past and is the subject of interest in this work. In this thesis, the solid solution, directionally solidified quaternary eutectic (SS-DSE), Co1-xNixO/ZrO2(CaO), is developed as a model system for the study of interfacial fracture in oxide-oxide DSE's. A variety of structural and mechanical characterization techniques are applied to investigate structure-property relationships for interfacial fracture behavior. The optical floating zone technique was employed for growing both the eutectic crystals and their single crystal counterparts, Co1-x NixO. Co1-xNixO/ZrO2(CaO) was shown to possess the necessary structural elements to serve as a model system for interfacial fracture. Lamellar microstructures were observed for all compositions. The crystallographic relationships between phases evolved as a model solid solution. Interdiffusion of chemical species was minimal, allowing the layers to treated independently. The core of this thesis is dedicated to studying the nature of interfacial fracture behavior in oxide eutectics. This study is motivated by the novel observation of extensive interfacial delamination for the system CoO/ZrO 2(CaO). A transition from interfacial delamination to interfacial penetration is observed for compositions of Co1-xNixO/ZrO 2(CaO) with x > 0.2. The residual stress state in these materials was investigated using X-ray and neutron diffraction-based techniques. The role of plasticity in interfacial fracture was explored using a

  7. Fluctuation-induced dynamics of multiphase liquid jets with ultra-low interfacial tension.

    PubMed

    Sauret, Alban; Spandagos, Constantinos; Shum, Ho Cheung

    2012-09-21

    Control of fluid dynamics at the micrometer scale is essential to emulsion science and materials design, which is ubiquitous in everyday life and is frequently encountered in industrial applications. Most studies on multiphase flow focus on oil-water systems with substantial interfacial tension. Advances in microfluidics have enabled the study of multiphase flow with more complex dynamics. Here, we show that the evolution of the interface in a jet surrounded by a co-flowing continuous phase with an ultra-low interfacial tension presents new opportunities to the control of flow morphologies. The introduction of a harmonic perturbation to the dispersed phase leads to the formation of interfaces with unique shapes. The periodic structures can be tuned by controlling the fluid flow rates and the input perturbation; this demonstrates the importance of the inertial effects in flow control at ultra-low interfacial tension. Our work provides new insights into microfluidic flows at ultra-low interfacial tension and their potential applications.

  8. Signatures of dynamic screening in interfacial thermal transport of graphene

    NASA Astrophysics Data System (ADS)

    Ong, Zhun-Yong; Fischetti, Massimo V.; Serov, Andrey Y.; Pop, Eric

    2013-05-01

    The interaction between graphene and various substrates plays an important and limiting role on the behavior of graphene films and devices. Here we uncover that dynamic screening of so-called remote substrate phonons (RPs) has a significant effect on the thermal coupling at the graphene-substrate interface. We calculate the thermal conductance hRP between graphene electrons and substrate, and its dependence on carrier density and temperature for SiO2, HfO2, h-BN, and Al2O3 substrates. The dynamic screening of RPs leads to one order of magnitude or more decrease in hRP and a change in its dependence on carrier density. Dynamic screening predicts a decrease of ˜1 MW K-1 m-2 while static screening predicts a rise of ˜10 MW K-1 m-2 when the carrier density in Al2O3-supported graphene is increased from 1012 to 1013 cm-2.

  9. Molecular dynamics simulation aiming at interfacial characteristics of polymer chains on nanotubes with different layers

    NASA Astrophysics Data System (ADS)

    Li, Kun; Gu, Boqin; Zhu, Wanfu

    2017-03-01

    A molecular dynamics (MD) simulations study is performed on multiwalled carbon nanotubes (MWNTs)/acrylonitrile-butadiene rubber (NBR) composites. The physisorption and interfacial characteristics between the various MWNTs and polymer macromolecular chains are identified. The effects of nanotube layers on the nanotubes/polymer interactions are examined. Each of the situation result and surface features is characterized by binding energy (Eb). It is shown that the binding energy (Eb) increase with the number of layers.

  10. Novel strip-cast Mg/Al clad sheets with excellent tensile and interfacial bonding properties

    NASA Astrophysics Data System (ADS)

    Kim, Jung-Su; Lee, Dong Ho; Jung, Seung-Pill; Lee, Kwang Seok; Kim, Ki Jong; Kim, Hyoung Seop; Lee, Byeong-Joo; Chang, Young Won; Yuh, Junhan; Lee, Sunghak

    2016-06-01

    In order to broaden industrial applications of Mg alloys, as lightest-weight metal alloys in practical uses, many efforts have been dedicated to manufacture various clad sheets which can complement inherent shortcomings of Mg alloys. Here, we present a new fabrication method of Mg/Al clad sheets by bonding thin Al alloy sheet on to Mg alloy melt during strip casting. In the as-strip-cast Mg/Al clad sheet, homogeneously distributed equi-axed dendrites existed in the Mg alloy side, and two types of thin reaction layers, i.e., γ (Mg17Al12) and β (Mg2Al3) phases, were formed along the Mg/Al interface. After post-treatments (homogenization, warm rolling, and annealing), the interfacial layers were deformed in a sawtooth shape by forming deformation bands in the Mg alloy and interfacial layers, which favorably led to dramatic improvement in tensile and interfacial bonding properties. This work presents new applications to multi-functional lightweight alloy sheets requiring excellent formability, surface quality, and corrosion resistance as well as tensile and interfacial bonding properties.

  11. Effect of MnO content on the interfacial property of mold flux and steel

    NASA Astrophysics Data System (ADS)

    Wang, Wanlin; Li, Jingwen; Zhou, Lejun; Yang, Jian

    2016-07-01

    The interfacial property between liquid mold flux and steel has significant impact on the quality of casting slab, and this property is mainly determined by the chemical composition of mold flux and the reaction between the flux and steel. The effect of MnO content on the contact angle and interfacial tension between liquid mold flux and ultra-low carbon steel was investigated by sessile drop method in this article, and the results suggested that both the contact angle and interfacial tension decreased with the increase of MnO content in the mold flux. The increase of Si and Mn and the reduction of Al and Ti in the interaction layer were caused by the chemical reactions occurred in the vicinity of interface between mold flux and steel substrate. Besides, the thickness of the interaction layer increased from 4 μm to 7 μm, then to 9 μm, 11 μm and 15 μm when the MnO content was added from 1 wt% to 3 wt%, then to 5 wt%, 7 wt%, and 9 wt% due to the fact that MnO can simplify the polymerized structure of the melt and improve the penetrability of molten mold flux to make the interfacial reaction easier.

  12. Novel strip-cast Mg/Al clad sheets with excellent tensile and interfacial bonding properties

    PubMed Central

    Kim, Jung-Su; Lee, Dong Ho; Jung, Seung-Pill; Lee, Kwang Seok; Kim, Ki Jong; Kim, Hyoung Seop; Lee, Byeong-Joo; Chang, Young Won; Yuh, Junhan; Lee, Sunghak

    2016-01-01

    In order to broaden industrial applications of Mg alloys, as lightest-weight metal alloys in practical uses, many efforts have been dedicated to manufacture various clad sheets which can complement inherent shortcomings of Mg alloys. Here, we present a new fabrication method of Mg/Al clad sheets by bonding thin Al alloy sheet on to Mg alloy melt during strip casting. In the as-strip-cast Mg/Al clad sheet, homogeneously distributed equi-axed dendrites existed in the Mg alloy side, and two types of thin reaction layers, i.e., γ (Mg17Al12) and β (Mg2Al3) phases, were formed along the Mg/Al interface. After post-treatments (homogenization, warm rolling, and annealing), the interfacial layers were deformed in a sawtooth shape by forming deformation bands in the Mg alloy and interfacial layers, which favorably led to dramatic improvement in tensile and interfacial bonding properties. This work presents new applications to multi-functional lightweight alloy sheets requiring excellent formability, surface quality, and corrosion resistance as well as tensile and interfacial bonding properties. PMID:27245687

  13. Novel strip-cast Mg/Al clad sheets with excellent tensile and interfacial bonding properties.

    PubMed

    Kim, Jung-Su; Lee, Dong Ho; Jung, Seung-Pill; Lee, Kwang Seok; Kim, Ki Jong; Kim, Hyoung Seop; Lee, Byeong-Joo; Chang, Young Won; Yuh, Junhan; Lee, Sunghak

    2016-06-01

    In order to broaden industrial applications of Mg alloys, as lightest-weight metal alloys in practical uses, many efforts have been dedicated to manufacture various clad sheets which can complement inherent shortcomings of Mg alloys. Here, we present a new fabrication method of Mg/Al clad sheets by bonding thin Al alloy sheet on to Mg alloy melt during strip casting. In the as-strip-cast Mg/Al clad sheet, homogeneously distributed equi-axed dendrites existed in the Mg alloy side, and two types of thin reaction layers, i.e., γ (Mg17Al12) and β (Mg2Al3) phases, were formed along the Mg/Al interface. After post-treatments (homogenization, warm rolling, and annealing), the interfacial layers were deformed in a sawtooth shape by forming deformation bands in the Mg alloy and interfacial layers, which favorably led to dramatic improvement in tensile and interfacial bonding properties. This work presents new applications to multi-functional lightweight alloy sheets requiring excellent formability, surface quality, and corrosion resistance as well as tensile and interfacial bonding properties.

  14. Dynamically­ Reconfigurable Complex Emulsions via Tunable Interfacial Tensions

    NASA Astrophysics Data System (ADS)

    Swager, Timothy

    This lecture will focus on the design of systems wherein a reconfiguration of the materials can be triggered chemically of mechanically. The utility of these methods is to generate transduction mechanisms by which chemical and biological sensors can be developed. Three different types of systems will be discussed. (1) Particles wherein a protease enzyme releases strain in the particle by breaking crosslinks. (2) Assemblies of polymers at air water interfaces and the demonstration of a luminescence strain response upon compression. (3) Dynamic colloids produced from immiscible fluorocarbon/hydrocarbon mixtures and ability to convert the core and shell layers of the particles as well as the conversion to Janus particles. The latter system's morphology changes can be triggered chemically or optically.

  15. Time-resolved x-ray photoelectron spectroscopy techniques for real-time studies of interfacial charge transfer dynamics

    NASA Astrophysics Data System (ADS)

    Shavorskiy, Andrey; Cordones, Amy; Vura-Weis, Josh; Siefermann, Katrin; Slaughter, Daniel; Sturm, Felix; Weise, Fabian; Bluhm, Hendrik; Strader, Matthew; Cho, Hana; Lin, Ming-Fu; Bacellar, Camila; Khurmi, Champak; Hertlein, Marcus; Guo, Jinghua; Tyliszczak, Tolek; Prendergast, David; Coslovich, Giacomo; Robinson, Joseph; Kaindl, Robert A.; Schoenlein, Robert W.; Belkacem, Ali; Weber, Thorsten; Neumark, Daniel M.; Leone, Stephen R.; Nordlund, Dennis; Ogasawara, Hirohito; Nilsson, Anders R.; Krupin, Oleg; Turner, Joshua J.; Schlotter, William F.; Holmes, Michael R.; Heimann, Philip A.; Messerschmidt, Marc; Minitti, Michael P.; Beye, Martin; Gul, Sheraz; Zhang, Jin Z.; Huse, Nils; Gessner, Oliver

    2013-04-01

    X-ray based spectroscopy techniques are particularly well suited to gain access to local oxidation states and electronic dynamics in complex systems with atomic pinpoint accuracy. Traditionally, these techniques are applied in a quasi-static fashion that usually highlights the steady-state properties of a system rather than the fast dynamics that often define the system function on a molecular level. Novel x-ray spectroscopy techniques enabled by free electron lasers (FELs) and synchrotron based pump-probe schemes provide the opportunity to monitor intramolecular and interfacial charge transfer processes in real-time and with element and chemical specificity. Two complementary time-domain xray photoelectron spectroscopy techniques are presented that are applied at the Linac Coherent Light Source (LCLS) and the Advanced Light Source (ALS) to study charge transfer processes in N3 dye-sensitized ZnO semiconductor nanocrystals, which are at the heart of emerging light-harvesting technologies.

  16. Time-resolved x-ray photoelectron spectroscopy techniques for real-time studies of interfacial charge transfer dynamics

    SciTech Connect

    Shavorskiy, Andrey; Hertlein, Marcus; Guo Jinghua; Tyliszczak, Tolek; Cordones, Amy; Vura-Weis, Josh; Siefermann, Katrin; Slaughter, Daniel; Sturm, Felix; Weise, Fabian; Khurmi, Champak; Belkacem, Ali; Weber, Thorsten; Gessner, Oliver; Bluhm, Hendrik; Strader, Matthew; Cho, Hana; Coslovich, Giacomo; Kaindl, Robert A.; Lin, Ming-Fu; and others

    2013-04-19

    X-ray based spectroscopy techniques are particularly well suited to gain access to local oxidation states and electronic dynamics in complex systems with atomic pinpoint accuracy. Traditionally, these techniques are applied in a quasi-static fashion that usually highlights the steady-state properties of a system rather than the fast dynamics that often define the system function on a molecular level. Novel x-ray spectroscopy techniques enabled by free electron lasers (FELs) and synchrotron based pump-probe schemes provide the opportunity to monitor intramolecular and interfacial charge transfer processes in real-time and with element and chemical specificity. Two complementary time-domain xray photoelectron spectroscopy techniques are presented that are applied at the Linac Coherent Light Source (LCLS) and the Advanced Light Source (ALS) to study charge transfer processes in N3 dye-sensitized ZnO semiconductor nanocrystals, which are at the heart of emerging light-harvesting technologies.

  17. Dynamic interfacial trapping of flexural waves in structured plates

    PubMed Central

    Craster, R. V.; Movchan, A. B.; Movchan, N. V.; Jones, I. S.

    2016-01-01

    The paper presents new results on the localization and transmission of flexural waves in a structured plate containing a semi-infinite two-dimensional array of rigid pins. In particular, localized waves are identified and studied at the interface boundary between the homogeneous part of the flexural plate and the part occupied by rigid pins. A formal connection has been made with the dispersion properties of flexural Bloch waves in an infinite doubly periodic array of rigid pins. Special attention is given to regimes corresponding to standing waves of different types as well as Dirac-like points that may occur on the dispersion surfaces. A single half-grating problem, hitherto unreported in the literature, is also shown to bring interesting solutions. PMID:27118892

  18. Flax Fiber Quality and Influence on Interfacial Properties of Composites.

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Measured flax physical and chemical properties could potentially impact binding and thus the stress transfer between the matrix and fiber. The study included 14 linseed samples with 12 samples ranging in cleanliness and retting produced using hammer mill technology from 2000, 2006 and 2007 with 2 sa...

  19. Interfacial properties of binary mixtures of square-well molecules from Monte Carlo simulation.

    PubMed

    Martínez-Ruiz, F J; Blas, F J

    2016-04-21

    We determine the interfacial properties of mixtures of spherical square-well molecules from direct simulation of the vapor-liquid interface. We consider mixtures with the same molecular size and intermolecular potential range but different dispersive energy parameter values. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of mixtures of square-well molecules. In particular, we determine the pressuretensor using the mechanical (virial) route and the vapor-liquid interfacial tension evaluated using the Irving-Kirkwood method. In addition to the pressuretensor and the surface tension, we also obtain density profiles, coexistence densities, and interfacial thickness as functions of pressure, at a given temperature. This work can be considered as the extension of our previous work [F. J. Martínez-Ruiz and F. J. Blas, Mol. Phys. 113, 1217 (2015)] to deal with mixtures of spherical molecules that interact through a discontinuous intermolecular potential. According to our results, the main effect of increasing the ratio between the dispersive energy parameters of the mixture, ϵ22/ϵ11, is to sharpen the vapor-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative maximum in the density profiles of the more volatile component at the interface. This maximum is related with adsorption or accumulation of these molecules at the interface, since there are stronger attractive interactions between these molecules in comparison with the rest of intermolecular interactions. Also, the interfacial thickness decreases and the surface tension increases as ϵ22/ϵ11 is larger, a direct consequence of the increasing of the cohesive energy of the system.

  20. Interfacial properties of binary mixtures of square-well molecules from Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Martínez-Ruiz, F. J.; Blas, F. J.

    2016-04-01

    We determine the interfacial properties of mixtures of spherical square-well molecules from direct simulation of the vapor-liquid interface. We consider mixtures with the same molecular size and intermolecular potential range but different dispersive energy parameter values. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of mixtures of square-well molecules. In particular, we determine the pressure tensor using the mechanical (virial) route and the vapor-liquid interfacial tension evaluated using the Irving-Kirkwood method. In addition to the pressure tensor and the surface tension, we also obtain density profiles, coexistence densities, and interfacial thickness as functions of pressure, at a given temperature. This work can be considered as the extension of our previous work [F. J. Martínez-Ruiz and F. J. Blas, Mol. Phys. 113, 1217 (2015)] to deal with mixtures of spherical molecules that interact through a discontinuous intermolecular potential. According to our results, the main effect of increasing the ratio between the dispersive energy parameters of the mixture, ɛ22/ɛ11, is to sharpen the vapor-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative maximum in the density profiles of the more volatile component at the interface. This maximum is related with adsorption or accumulation of these molecules at the interface, since there are stronger attractive interactions between these molecules in comparison with the rest of intermolecular interactions. Also, the interfacial thickness decreases and the surface tension increases as ɛ22/ɛ11 is larger, a direct consequence of the increasing of the cohesive energy of the system.

  1. Elucidating the role of interfacial materials properties in microfluidic packages.

    SciTech Connect

    Edwards, Thayne L.

    2013-01-01

    The purpose of this work was to discover a method to investigate the properties of interfaces as described by a numerical physical model. The model used was adopted from literature and applied to a commercially available multiphysics software package. By doing this the internal properties of simple structures could be elucidated and then readily applied to more complex structures such as valves and pumps in laminate microfluidic structures. A numerical finite element multi-scale model of a cohesive interface comprised of heterogeneous material properties was used to elucidate irreversible damage from applied strain energy. An unknown internal state variable was applied to characterize the damage process. Using a constrained blister test, this unknown internal state variable could be determined for an adherend/adhesive/adherend body. This is particularly interesting for laminate systems with microfluidic and microstructures contained within the body. A laminate structure was designed and fabricated that could accommodate a variety of binary systems joined using nearly any technique such as adhesive, welding (solvent, laser, ultrasonic, RF, etc.), or thermal. The adhesive method was the most successful and easy to implement but also one of the more difficult to understand, especially over long periods of time. Welding methods are meant to achieve a bond that is similar to bulk properties and so are easier to predict. However, methods of welding often produce defects in the bonds.. Examples of the test structures used to elucidate the internal properties of the model were shown and demonstrated. The real life examples used this research to improve upon current designs and aided in creating complex structures for sensor and other applications.

  2. Effect of Cu2+ Activation on Interfacial Water Structure at the Sphalerite Surface as Studied by Molecular Dynamics Simulation

    SciTech Connect

    Jin, Jiaqi; Miller, Jan D.; Dang, Liem X.; Wick, Collin D.

    2015-12-10

    In the first part of this paper, an experimental contact angle study of the fresh and Cu2+ activated sphalerite-ZnS surface as well as the covellite-CuS (001) surface is reported describing the increased hydrophobic character of the surface during Cu2+ activation. In addition to these experimental results, the fresh sphalerite-ZnS (110), copper-zinc sulfide-CuZnS2 (110), villamaninite- CuS2 (100), and covellite-CuS (001) surfaces were examined using Molecular Dynamics Simulation (MDS). Our MDS results on the behavior of interfacial water at the fresh sphalerite-ZnS (110), copper-zinc sulfide-CuZnS2 (110), villamaninite-CuS2 (100), and covellite-CuS (001) surfaces include simulated contact angles, water number density distribution, water dipole orientation, water residence time, and hydrogen-bonding considerations. The copper content at the Cu2+ activated sphalerite surface seems to account for the increased hydrophobicity as revealed by both experimental and MD simulated contact angle measurements. The relatively greater hydrophobic character developed at the Cu2+ activated sphalerite surface and at the copper-zinc sulfide surface has been described by MDS, based on the structure of interfacial water and its dynamic properties. L.X.D. acknowledges funding from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

  3. Driving magnetization dynamics with interfacial spin-orbit torques (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Hoffmann, Axel F.; Zhang, Wei; Sklenar, Joseph; Jungfleisch, Matthias Benjamin; Jiang, Wanjun; Hsu, Bo; Xiao, Jiao; Pearson, John E.; Fradin, Frank Y.; Liu, Yaohua; Ketterson, John B.; Yang, Zheng

    2016-10-01

    Bulk spin Hall effects are well know to provide spin orbit torques, which can be used to drive magnetization dynamics [1]. But one of the reoccurring questions is to what extend spin orbit torques may also originate at the interface between materials with strong spin orbit coupling and the ferromagnets. Using spin torque driven ferromagnetic resonance we show for two systems, where interfacial torques dominate, that they can be large enough to be practically useful. First, we show spin transfer torque driven magnetization dynamics based on Rashba-Edelstein effects at the Bi/Ag interface [2]. Second, we will show that combining permalloy with monolayer MoS2 gives rise to sizable spin-orbit torques. Given the monolayer nature of MoS2 it is clear that bilk spin Hall effects are negligible and therefore the spin transfer torques are completely interfacial in nature. Interestingly the spin orbit torques with MoS2 show a distinct dependence on the orientation of the magnetization in the permalloy, and become strongly enhanced, when the magnetization is pointing perpendicular to the interfacial plane. This work was supported by the U.S. Department of Energy, Office of Science, Materials Science and Engineering Division. [1] A. Hoffmann, IEEE Trans. Mag. 49, 5172 (2013). [2] W. Zhang et al., J. Appl. Phys. 117, 17C727 (2015). [3] M. B. Jungfleisch et al., arXiv:1508.01410.

  4. Single-molecule interfacial electron transfer dynamics manipulated by an external electric current.

    PubMed

    Zhang, Guofeng; Xiao, Liantuan; Chen, Ruiyun; Gao, Yan; Wang, Xiaobo; Jia, Suotang

    2011-08-14

    Interfacial electron transfer (IET) dynamics in a 1,1'-dioctadecyl-3,3,3',3'-tetramethylindodicarbocyanine (DiD) dye molecule/indium tin oxide (ITO) film system have been probed at the ensemble and single-molecule levels. By comparing the difference in the external electric current (EEC) dependence of the fluorescence intensities and lifetimes of the ensembles and single molecules, it is shown that the single-molecule probe can effectively demonstrate IET dynamics. The backward electron transfer and electron transfer from the ground state induce single-molecule fluorescence quenching when an EEC is applied to the DiD/ITO film system.

  5. Electrochemical evaluation of the p-Si/conducting polymer interfacial properties

    NASA Technical Reports Server (NTRS)

    Nagasubramanian, G.; Distefano, S.; Moacanin, J.

    1988-01-01

    Results are presented from an experimental investigation of the contact resistance and interfacial properties of a p-Si/conducting polymer interface for solar cell applications. The electronic character of the polymer/semiconductor function is determined by studying the electrochemical behavior of both poly(isothianapthene) (PITN) and polypyrrole (PP) in an acetonitrile solution on p-silicon electrodes. The results obtained indicate that while PITN is intrinsically more conductive than PP, neither passivates surface states nor forms ohmic contact.

  6. Interfacial Engineering and Charge Carrier Dynamics in Extremely Thin Absorber Solar Cells

    NASA Astrophysics Data System (ADS)

    Edley, Michael

    Photovoltaic energy is a clean and renewable source of electricity; however, it faces resistance to widespread use due to cost. Nanostructuring decouples constraints related to light absorption and charge separation, potentially reducing cost by allowing a wider variety of processing techniques and materials to be used. However, the large interfacial areas also cause an increased dark current which negatively affects cell efficiency. This work focuses on extremely thin absorber (ETA) solar cells that used a ZnO nanowire array as a scaffold for an extremely thin CdSe absorber layer. Photoexcited electrons generated in the CdSe absorber are transferred to the ZnO layer, while photogenerated holes are transferred to the liquid electrolyte. The transfer of photoexcited carriers to their transport layer competes with bulk recombination in the absorber layer. After charge separation, transport of charge carriers to their respective contacts must occur faster than interfacial recombination for efficient collection. Charge separation and collection depend sensitively on the dimensions of the materials as well as their interfaces. We demonstrated that an optimal absorber thickness can balance light absorption and charge separation. By treating the ZnO/CdSe interface with a CdS buffer layer, we were able to improve the Voc and fill factor, increasing the ETA cell's efficiency from 0.53% to 1.34%, which is higher than that achievable using planar films of the same material. We have gained additional insight into designing ETA cells through the use of dynamic measurements. Ultrafast transient absorption spectroscopy revealed that characteristic times for electron injection from CdSe to ZnO are less than 1 ps. Electron injection is rapid compared to the 2 ns bulk lifetime in CdSe. Optoelectronic measurements such as transient photocurrent/photovoltage and electrochemical impedance spectroscopy were applied to study the processes of charge transport and interfacial recombination

  7. The influence of interfacial properties on two-phase liquid flow of organic contaminants in groundwater

    SciTech Connect

    Hayes, K.F.; Demond, A.H.

    1991-08-01

    An improved understanding of the factors influencing the movement of a separate organic liquid phase in groundwater aquifers is important to the US Department of Energy's efforts to alleviate groundwater contamination by many common solvents. The overall objective of this project is to investigate how changes in interfacial chemical properties affect two-phase flow relationships. Specifically, the objective is to develop a quantitative theory that will enable the prediction of changes in the capillary pressure-saturation relationship, a fundamental constitutive relationship in multiphase flow modeling, from changes in interfacial properties through a knowledge of their effect on wettability. The work over the past eight months of the project summarized here shows the interrelationship between the surface chemical properties of sorption, electrophoretic mobility, contact angle, surface tension and capillary pressure, and how the effects on capillary pressure might be predicted on the basis of surface tension and contact angle. The model system we have been examining consists of o-xylene, water, silica sand, and cetyltrimethylammonium bromide (CTAB), in which all three interfacial tensions of the system change.

  8. Effects of dispersion and interfacial modification on the macroscale properties of TiO2 polymer matrix nanocomposites

    PubMed Central

    Hamming, Lesley M.; Qiao, Rui; Messersmith, Phillip B.; Brinson, L. Catherine

    2009-01-01

    This paper quantifies how the quality of dispersion and the quality of the interfacial interaction between TiO2 nanoparticles and host polymer independently affect benchmark properties such as glass transition temperature (Tg), elastic modulus and loss modulus. By examining these composites with differential scanning calorimetry (DSC), dynamic mechanical analysis (DMA) and scanning electron microscopy (SEM), we were able to demonstrate changes in properties depending on the adhesive/wetting or repulsive/dewetting interactions the nanoparticles have with the bulk polymer. We further quantified the dispersion of TiO2 nanoparticles in polymethylmethacrylate (PMMA) matrices by a digital-optical method and correlated those values to the degree of Tg depression compared to neat PMMA. Samples with the same weight percent of nanoparticles but better dispersion showed larger shifts in Tg. PMID:20161273

  9. Interfacial Ga-As suboxide: Structural and electronic properties

    SciTech Connect

    Colleoni, Davide Pasquarello, Alfredo

    2015-07-20

    The structural and electronic properties of Ga-As suboxide representative of the transition region at the GaAs/oxide interface are studied through density functional calculations. Two amorphous models generated by quenches from the melt are taken under consideration. The absence of As–O bonds indicates that the structure is a mixture of GaAs and Ga-oxide, in accordance with photoemission experiments. The band edges of the models are found to be closely aligned to those of GaAs. The simulation of charging and discharging processes leads to the identification of an As-related defect with an energy level at ∼0.7 eV above the GaAs valence band maximum, in good agreement with the experimental density of interface states.

  10. Photo-visualization Study Illustrating the Effects of Interfacial Properties on Multiphase Flow in Glass Bead Micromodels

    NASA Astrophysics Data System (ADS)

    Cianci, J. A.; Hwang, S. I.; Powers, S. E.

    2001-05-01

    The mechanics of mobilization and dynamics that affect the path and fate of the DNAPL in the subsurface are not fully understood. Dynamics such as fingering may short-circuit and ultimately lead to trapped pockets of DNAPL in the subsurface. These physical flow phenomena can be changed by adjusting chemical conditions of the NAPL/water interface, wettability properties of the subsurface particles, or by the introduction of biosurfactants to the subsurface system. This research focuses on multiphase flow phenomena in glass bead micromodels as effected by surface tension and wettability changes. Two-dimensional glass bead micromodels are constructed with 0.5-mm glass beads with, water wetting and NAPL wetting capillary barriers. Images are captured on a streaming video feed and analyzed using integrated computer capture and analysis software. Under initially water-saturated conditions, transient conditions are characterized by overall model drainage dynamics, fingering dynamics, and pressure-saturation comparisons. Steady state attributes are qualified by spatial distribution of residual saturation, and quantified by size and shape analysis of the capturing pores, and blob analysis of the residual NAPL. Micro scale analysis is being performed to evaluate changes in curvature of liquid/bead interfaces. The micromodels have been performing according to our expectations. Systems with lower interfacial tensions are characterized by lower capillary entry pressures and wider fingers, which are not easily short-circuited to form residual NAPL pockets. Residual blob sizes are smaller than in the system with a higher interfacial tension. It is anticipated by understanding differences in these pore scale processes, we can produce conditions such that the fingering dynamics of the system can be altered and, ultimately, the trapped pockets of residual NAPL can be minimized.

  11. Probing interfacial electron dynamics with time-resolved X-ray spectroscopy

    NASA Astrophysics Data System (ADS)

    Neppl, Stefan

    2015-05-01

    Time-resolved core-level spectroscopy techniques using laser pulses to initiate and short X-ray pulses to probe photo-induced processes have the potential to provide electronic state- and atomic site-specific insight into fundamental electron dynamics at complex interfaces. We describe the implementation of femto- and picosecond time-resolved photoelectron spectroscopy at the Linac Coherent Light Source (LCLS) and at the Advanced Light Source (ALS) in order to follow light-driven electron dynamics at dye-semiconductor interfaces on femto- to nanosecond timescales, and from the perspective of individual atomic sites. A distinct transient binding-energy shift of the Ru3d photoemission lines originating from the metal centers of N3 dye-molecules adsorbed on nanoporous ZnO is observed 500 fs after resonant HOMO-LUMO excitation with a visible laser pulse. This dynamical chemical shift is accompanied by a characteristic surface photo-voltage response of the semiconductor substrate. The two phenomena and their correlation will be discussed in the context of electronic bottlenecks for efficient interfacial charge-transfer and possible charge recombination and relaxation pathways leading to the neutralization of the transiently oxidized dye following ultrafast electron injection. First steps towards in operando time-resolved X-ray absorption spectroscopy techniques to monitor interfacial chemical dynamics will be presented.

  12. Interfacial Properties and Design of Functional Energy Materials

    SciTech Connect

    Sumpter, Bobby G; Liang, Liangbo; Nicolai, Adrien; Meunier, V.

    2014-01-01

    The vital importance of energy to society continues to demand a relentless pursuit of energy responsive materials that can bridge fundamental chemical structures at the molecular level and achieve improved functionality, such as efficient energy conversion/storage/transmission, over multiple length scales. This demand can potentially be realized by harnessing the power of self-assembly a spontaneous process where molecules or much larger entities form ordered aggregates as a consequence of predominately non-covalent (weak) interactions. Self-assembly is the key to bottom-up design of molecular devices, because the nearly atomic-level control is very difficult to realize in a top-down, e.g., lithographic approach. However, while function (e.g., charge mobility) in simple systems such as single crystals can often be predicted, predicting the function of the great variety of self-assembled molecular architectures is complicated by the lack of understanding and control over nanoscale interactions, mesoscale architectures, and macroscale (long-range) order. To establish a foundation toward delivering practical solutions, it is critical to develop an understanding of the chemical and physical mechanisms responsible for the self-assembly of molecular and hybrid materials on various substrates. Typically molecular self-assembly involves poorly understood non-covalent intermolecular and substrate-molecule interactions compounded by local and/or collective influences from the substrate atomic lattice (symmetry and/or topological features) and electronic structure. Thus, progress towards unraveling the underlying physicochemical processes that control the structure and macroscopic physical, mechanical, electrical, and transport properties of materials increasingly requires tight integration of theory, modeling and simulation with precision synthesis, advanced experimental characterization, and device measurements. In this mode, theory and simulation can greatly accelerate the

  13. Molecular dynamics study of contact mechanics: contact area and interfacial separation from small to full contact

    NASA Astrophysics Data System (ADS)

    Yang, Chunyan; Persson, Bo

    2008-03-01

    We report a molecular dynamics study of the contact between a rigid solid with a randomly rough surface and an elastic block with a flat surface. We study the contact area and the interfacial separation from small contact (low load) to full contact (high load). For small load the contact area varies linearly with the load and the interfacial separation depends logarithmically on the load [1-4]. For high load the contact area approaches to the nominal contact area (i.e., complete contact), and the interfacial separation approaches to zero. The present results may be very important for soft solids, e.g., rubber, or for very smooth surfaces, where complete contact can be reached at moderate high loads without plastic deformation of the solids. References: [1] C. Yang and B.N.J. Persson, arXiv:0710.0276, (to appear in Phys. Rev. Lett.) [2] B.N.J. Persson, Phys. Rev. Lett. 99, 125502 (2007) [3] L. Pei, S. Hyun, J.F. Molinari and M.O. Robbins, J. Mech. Phys. Sol. 53, 2385 (2005) [4] M. Benz, K.J. Rosenberg, E.J. Kramer and J.N. Israelachvili, J. Phy. Chem. B.110, 11884 (2006)

  14. Effect of molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial properties.

    PubMed

    Blas, F J; Moreno-Ventas Bravo, A I; Algaba, J; Martínez-Ruiz, F J; MacDowell, L G

    2014-03-21

    We have determined the interfacial properties of short fully flexible chains formed from tangentially bonded Lennard-Jones monomeric units from direct simulation of the vapor-liquid interface. The results obtained are compared with those corresponding to rigid-linear chains formed from the same chain length, previously determined in the literature [F. J. Blas, A. I. M.-V. Bravo, J. M. Míguez, M. M. Piñeiro, and L. G. MacDowell, J. Chem. Phys. 137, 084706 (2012)]. The full long-range tails of the potential are accounted for by means of an improved version of the inhomogeneous long-range corrections of Janeček [J. Phys. Chem. B 129, 6264 (2006)] proposed recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2008)] valid for spherical as well as for rigid and flexible molecular systems. Three different model systems comprising of 3, 5, and 6 monomers per molecule are considered. The simulations are performed in the canonical ensemble, and the vapor-liquid interfacial tension is evaluated using the test-area method. In addition to the surface tension, we also obtained density profiles, coexistence densities, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the chain length and rigidity on these properties. According to our results, the main effect of increasing the chain length (at fixed temperature) is to sharpen the vapor-liquid interface and to increase the width of the biphasic coexistence region. As a result, the interfacial thickness decreases and the surface tension increases as the molecular chains get longer. Comparison between predictions for fully flexible and rigid-linear chains, formed by the same number of monomeric units, indicates that the main effects of increasing the flexibility, i.e., passing from a rigid-linear to a fully flexible chain, are: (a) to decrease the difference between the liquid and vapor densities; (b) to decrease the critical temperature and

  15. Understanding the interfacial properties of nanostructured liquid crystalline materials for surface-specific delivery applications.

    PubMed

    Dong, Yao-Da; Larson, Ian; Barnes, Timothy J; Prestidge, Clive A; Allen, Stephanie; Chen, Xinyong; Roberts, Clive J; Boyd, Ben J

    2012-09-18

    Nonlamellar liquid crystalline dispersions such as cubosomes and hexosomes have great potential as novel surface-targeted active delivery systems. In this study, the influence of internal nanostructure, chemical composition, and the presence of Pluronic F127 as a stabilizer, on the surface and interfacial properties of different liquid crystalline particles and surfaces, was investigated. The interfacial properties of the bulk liquid crystalline systems with coexisting excess water were dependent on the internal liquid crystalline nanostructure. In particular, the surfaces of the inverse cubic systems were more hydrophilic than that of the inverse hexagonal phase. The interaction between F127 and the bulk liquid crystalline systems depended on the internal liquid crystalline structure and chemical composition. For example, F127 adsorbed to the surface of the bulk phytantriol cubic phase, while for monoolein cubic phase, F127 was integrated into the liquid crystalline structure. Last, the interfacial adsorption behavior of the dispersed liquid crystalline particles also depended on both the internal nanostructure and the chemical composition, despite the dispersions all being stabilized using F127. The findings highlight the need to understand the specific surface characteristics and the nature of the interaction with colloidal stabilizer for understanding and optimizing the behavior of nonlamellar liquid crystalline systems in surface delivery applications.

  16. Effect of chemical treatment of Kevlar fibers on mechanical interfacial properties of composites.

    PubMed

    Park, Soo-Jin; Seo, Min-Kang; Ma, Tae-Jun; Lee, Douk-Rae

    2002-08-01

    In this work, the effects of chemical treatment on Kevlar 29 fibers have been studied in a composite system. The surface characteristics of Kevlar 29 fibers were characterized by pH, acid-base value, X-ray photoelectron spectroscopy (XPS), and FT-IR. The mechanical interfacial properties of the final composites were studied by interlaminar shear strength (ILSS), critical stress intensity factor (K(IC)), and specific fracture energy (G(IC)). Also, impact properties of the composites were investigated in the context of differentiating between initiation and propagation energies and ductile index (DI) along with maximum force and total energy. As a result, it was found that chemical treatment with phosphoric acid solution significantly affected the degree of adhesion at interfaces between fibers and resin matrix, resulting in improved mechanical interfacial strength in the composites. This was probably due to the presence of chemical polar groups on Kevlar surfaces, leading to an increment of interfacial binding force between fibers and matrix in a composite system.

  17. The influence of interfacial properties on two-phase liquid flow of organic contaminants in groundwater

    SciTech Connect

    Hayes, K.F.; Demond, A.H.

    1990-09-01

    The purpose of this project is to investigate how changes in interfacial chemical properties affect two-phase transport relationships. Specifically, the objective is to develop a quantitative theory that will enable the prediction of changes in the capillary pressure-saturation relationship, a fundamental constitutive relationship in multiphase flow modeling, from changes in interfacial properties through a knowledge of their effect on wettability. The information presented here summarizes the progress we have made in the first project period. Based on preliminary adsorption, surface charge and surface potential measurements, we have demonstrated that it is possible to change the wettability of silica in a controlled manner by adsorbing varying quantities of a strongly-binding, cationic surfactant like cetyltrimethylammonium bromide (CTAB). Adsorption, surface charge and surface potential measurements have been made on the silica-water-CTAB system to yield a relationship between the amount adsorbed and the interfacial potential. Our work on the ideal soil model has demonstrated that the incorporation of roughness effects in the ideal soil model improves the prediction of the operative contact angles for drainage and imbibition from the intrinsic contact angle. This leads to better estimates of the capillary pressure-saturation relationships. Preliminary capillary pressure experiments on the silica-water-air system have shown that adsorption of a surfactant at the solid surface changes the capillary pressure-saturation relationship significantly.

  18. Evaluation of the interfacial bond properties between carbon phenolic and glass phenolic composites

    NASA Technical Reports Server (NTRS)

    Jordan, K.; Clinton, R.; Jeelani, S.

    1991-01-01

    The effects of moisture and surface finish on the mechanical and physical properties of the interfacial bond between carbon/phenolic (C/P) and glass/phenolic (G/P) composite materials have been studied. Test results indicate that moisture substantially degrades the integrity of the interfacial bond between C/P and G/P materials. The apparent effect of the autoclave curing of the C/P material reduces the ultimate interlaminar shear length of the C/P material by 20 percent compared to the hydroclave curing of the C/P material. The variation in applied surface finishes is found to have no appreciable effect on the ultimate interlaminar shear strength of the interface in the wet laminate.

  19. Wetting and Interfacial Tension Dynamics of Oil-Nanofluids-Surface Minerals System

    NASA Astrophysics Data System (ADS)

    Bai, L.; Li, C.; Darnault, C. J. G.; Korte, C.; Ladner, D.; Daigle, H.

    2015-12-01

    Among the techniques used in enhanced oil recovery (EOR), chemical injection involves the injection of surfactants to increase the oil mobility and decrease the interfacial tension (IFT). With the nanotechnology revolution, the use of nanoparticles has shown unique opportunities in petroleum engineering due to their physico-chemical properties. Our research examines the potential application of nanoparticles as a means of EOR by studying the influence of silicon oxide nanoparticles on the wettability and IFT of oil-nanofluids-surface systems. Batch studies were conducted to assess the stability of the nanoparticle suspensions of different concentrations (0, 0.001, 0.005, 0.01, 0.05 and 0.1 wt. %) in different reservoir conditions with and without the addition of surfactants (i.e. 5% brine, and Tween 20 at 0.5 and 2 cmc). Testing of oil-nanofluids and oil-nanofluids-minerals interactions was performed using crude oils from West Texas (light, API 40), Prudhoe Bay (medium, API 28), and Lloydminster (heavy, API 20). The dynamic behavior of IFT was measured using a pendant drop method. Results for 5% brine-nanoparticle systems indicated that 0.001 and 0.01 wt.% of nanoparticles contributed to a significant decrease of IFT for West Texas and Prudhoe Bay oils, while the highest decrease of IFT for Lloydminster was reported with 0.1 wt.% nanoparticles. IFT decrease was also enhanced by surfactant, and the addition of nanoparticles at 0.001 wt.% to surfactant resulted in significant decrease of IFT in most of the tested oil-nanofluid systems. The sessile drop method was used to measure the dynamic behavior of the contact angle of these oil droplets on minerals surface made of thin sections from Berea and Boise sandstone cores through a wetting test. Different nanofluid and surfactant concentrations were tested for the optimization of changes in wettability, which is a critical phase in assessing the behavior of nanofluids for optimal EOR with the selected crude oils.

  20. Influence of interfacial properties on Ostwald ripening in crosslinked multilayered oil-in-water emulsions.

    PubMed

    Zeeb, Benjamin; Gibis, Monika; Fischer, Lutz; Weiss, Jochen

    2012-12-01

    The influence of interfacial crosslinking, layer thickness and layer density on the kinetics of Ostwald ripening in multilayered emulsions at different temperatures was investigated. Growth rates of droplets were measured by monitoring changes in the droplet size distributions of 0.5% (w/w) n-octane, n-decane, and n-dodecane oil-in-water emulsions using static light scattering. Lifshitz-Slyozov-Wagner theory was used to calculate Ostwald ripening rates. A sequential two step process, based on electrostatic deposition of sugar beet pectin onto fish gelatin or whey protein isolate (WPI) interfacial membranes, was used to manipulate the interfacial properties of the oil droplets. Laccase was added to the fish gelatin-beet pectin emulsions to promote crosslinking of adsorbed pectin molecules via ferulic acid groups, whereas heat was induced to promote crosslinking of WPI and helix coil transitions of fish gelatin. Ripening rates of single-layered, double-layered and crosslinked emulsions increased as the chain length of the n-alkanes decreased. Emulsions containing crosslinked fish gelatin-beet pectin coated droplets had lower droplet growth rates (3.1±0.3×10(-26) m(3)/s) than fish gelatin-stabilized droplets (7.3±0.2×10(-26) m(3)/s), which was attributed to the formation of a protective network. Results suggest that physical or enzymatic biopolymer-crosslinking of interfaces may reduce the molecular transport of alkanes between the droplets in the continuous phase.

  1. Optimization of interfacial properties of carbon fiber/epoxy composites via a modified polyacrylate emulsion sizing

    NASA Astrophysics Data System (ADS)

    Yuan, Xiaomin; Zhu, Bo; Cai, Xun; Liu, Jianjun; Qiao, Kun; Yu, Junwei

    2017-04-01

    The adhesion behavior of epoxy resin to carbon fibers has always been a challenge, on account of the inertness of carbon fibers and the lack of reactive functional groups. In this work, a modified polyacrylate sizing agent was prepared to modify the interface between the carbon fiber and the epoxy matrix. The surface characteristics of carbon fibers were investigated to determine chemical composition, morphology, wettability, interfacial phase analysis and interfacial adhesion. Sized carbon fibers featured improved wettability and a slightly decreased surface roughness due to the coverage of a smooth sizing layer, compared with the unsized ones. Moreover, the content of surface activated carbon atoms increased from 12.65% to 24.70% and the interlaminar shear strength (ILSS) of carbon fiber/epoxy composites raised by 14.2%, indicating a significant improvement of chemical activity and mechanical property. SEM images of the fractured surface of composites further proved that a gradient interfacial structure with increased thicknesses was formed due to the transition role of the sizing. Based on these results, a sizing mechanism consisting of chemical interaction bonding and physical force absorption was proposed, which provides an efficient and feasible method to solve the poor adhesion between carbon fiber and epoxy matrix.

  2. Interplay of interfacial noise and curvature-driven dynamics in two dimensions

    NASA Astrophysics Data System (ADS)

    Roy, Parna; Sen, Parongama

    2017-02-01

    We explore the effect of interplay of interfacial noise and curvature-driven dynamics in a binary spin system. An appropriate model is the generalized two-dimensional voter model proposed earlier [M. J. de Oliveira, J. F. F. Mendes, and M. A. Santos, J. Phys. A: Math. Gen. 26, 2317 (1993), 10.1088/0305-4470/26/10/006], where the flipping probability of a spin depends on the state of its neighbors and is given in terms of two parameters, x and y . x =0.5 andy =1 correspond to the conventional voter model which is purely interfacial noise driven, while x =1 and y =1 correspond to the Ising model, where coarsening is fully curvature driven. The coarsening phenomena for 0.5 dynamical behavior of the relevant quantities show characteristic differences from both x =0.5 and 1. The most remarkable result is the existence of two time scales for x ≥xc where xc≈0.7 . On the other hand, we have studied the exit probability which shows Ising-like behavior with a universal exponent for any value of x >0.5 ; the effect of x appears in altering the value of the parameter occurring in the scaling function only.

  3. Velocity-strengthening friction significantly affects interfacial dynamics, strength and dissipation.

    PubMed

    Bar-Sinai, Yohai; Spatschek, Robert; Brener, Efim A; Bouchbinder, Eran

    2015-01-19

    Frictional interfaces abound in natural and man-made systems, yet their dynamics are not well-understood. Recent extensive experimental data have revealed that velocity-strengthening friction, where the steady-state frictional resistance increases with sliding velocity over some range, is a generic feature of such interfaces. This physical behavior has very recently been linked to slow stick-slip motion. Here we elucidate the importance of velocity-strengthening friction by theoretically studying three variants of a realistic friction model, all featuring identical logarithmic velocity-weakening friction at small sliding velocities, but differ in their higher velocity behaviors. By quantifying energy partition (e.g. radiation and dissipation), the selection of interfacial rupture fronts and rupture arrest, we show that the presence or absence of strengthening significantly affects the global interfacial resistance and the energy release during frictional instabilities. Furthermore, we show that different forms of strengthening may result in events of similar magnitude, yet with dramatically different dissipation and radiation rates. This happens because the events are mediated by rupture fronts with vastly different propagation velocities, where stronger velocity-strengthening friction promotes slower rupture. These theoretical results may have significant implications on our understanding of frictional dynamics.

  4. Interfacial properties, thin film stability and foam stability of casein micelle dispersions.

    PubMed

    Chen, Min; Sala, Guido; Meinders, Marcel B J; van Valenberg, Hein J F; van der Linden, Erik; Sagis, Leonard M C

    2017-01-01

    Foam stability of casein micelle dispersions (CMDs) strongly depends on aggregate size. To elucidate the underlying mechanism, the role of interfacial and thin film properties was investigated. CMDs were prepared at 4°C and 20°C, designated as CMD4°C and CMD20°C. At equal protein concentrations, foam stability of CMD4°C (with casein micelle aggregates) was markedly higher than CMD20°C (without aggregates). Although the elastic modulus of CMD4°C was twice as that of CMD20°C at 0.005Hz, the protein adsorbed amount was slightly higher for CMD20°C than for CMD4°C, which indicated a slight difference in interfacial composition of the air/water interface. Non-linear surface dilatational rheology showed minor differences between mechanical properties of air/water interfaces stabilized by two CMDs. These differences in interfacial properties could not explain the large difference in foam stability between two CMDs. Thin film analysis showed that films made with CMD20°C drained to a more homogeneous film compared to films stabilized by CMD4°C. Large casein micelle aggregates trapped in the thin film of CMD4°C made the film more heterogeneous. The rupture time of thin films was significantly longer for CMD4°C (>1h) than for CMD20°C (<600s) at equal protein concentration. After homogenization, which broke down the aggregates, the thin films of CMD4°C became much more homogeneous, and both the rupture time of thin films and foam stability decreased significantly. In conclusion, the increased stability of foam prepared with CMD4°C appears to be the result of entrapment of casein micelle aggregates in the liquid films of the foam.

  5. Freezing point and solid-liquid interfacial free energy of Stockmayer dipolar fluids: a molecular dynamics simulation study.

    PubMed

    Wang, Jun; Apte, Pankaj A; Morris, James R; Zeng, Xiao Cheng

    2013-09-21

    Stockmayer fluids are a prototype model system for dipolar fluids. We have computed the freezing temperatures of Stockmayer fluids at zero pressure using three different molecular-dynamics simulation methods, namely, the superheating-undercooling method, the constant-pressure and constant-temperature two-phase coexistence method, and the constant-pressure and constant-enthalpy two-phase coexistence method. The best estimate of the freezing temperature (in reduced unit) for the Stockmayer (SM) fluid with the dimensionless dipole moment μ*=1, √2, √3 is 0.656 ± 0.001, 0.726 ± 0.002, and 0.835 ± 0.005, respectively. The freezing temperature increases with the dipolar strength. Moreover, for the first time, the solid-liquid interfacial free energies γ of the fcc (111), (110), and (100) interfaces are computed using two independent methods, namely, the cleaving-wall method and the interfacial fluctuation method. Both methods predict that the interfacial free energy increases with the dipole moment. Although the interfacial fluctuation method suggests a weaker interfacial anisotropy, particularly for strongly dipolar SM fluids, both methods predicted the same trend of interfacial anisotropy, i.e., γ100 > γ110 > γ111.

  6. Interfacial electron transfer dynamics of ru(II)-polypy6ridine sensitized TiO2

    SciTech Connect

    Jakubikova, Elena; Martin, Richard L; Batista, Enrique R; Snoeberger, Robert C; Batista, Victor S

    2009-01-01

    Quantum dynamics simulations combined with density functional theory calculations are applied to study interfacial electron transfer (IET) from pyridine-4-phosphonic acid, [Ru(tpy)(tpy(PO{sub 3}H{sub 2}))]{sup 2+} and [Ru(tpy)(bpy)(H{sub 2}O)-Ru(tpy)(tpy(PO{sub 3}H{sub 2}))]{sup 4+} into the (101) surface of anatase TiO{sub 2}. IET rate from pyridine-4-phosphonic acid attached to the nanoparticle in bidentate mode ({tau} {approx} 100 fs) is an order of magnitude faster than the IET rate of the adsorbate attached in the monodentate mode ({tau} {approx} 1 ps). Upon excitation with visible light, [Ru(tpy)(tpy(PO{sub 3}H{sub 2}))]{sup 2+} attached to TiO{sub 2} in bidentate binding mode will undergo IET with the rate of {approx} 1-10 ps, which is competitive with the excited state decay into the ground state. The probability of electron injection from [Ru(tpy)(bpy)(H{sub 2}O)-Ru(tpy)(tpy(PO{sub 3}H{sub 2}))]{sup 4+} is rather low, as the excitation with visible light localizes the excited electron in the tpy-tpy bridge, which does not have favorable coupling with the TiO{sub 2} nanoparticle. The results are relevant to better understanding of the adsorbate features important for promoting efficient interfacial electron transfer into the semiconductor.

  7. Physical Explanation of Coupled Cell-Cell Rotational Behavior and Interfacial Morphology: A Particle Dynamics Model

    PubMed Central

    Leong, Fong Yew

    2013-01-01

    Previous studies have reported persistent rotational behavior between adherent cell-cell pairs cultured on micropatterned substrates, and this rotation is often accompanied by a sigmoidal deflection of the cell-cell interface. Interestingly, the cell-cell rotation runs in the opposite reference frame from what could be expected of single cell locomotion. Specifically, the rotation of the cell pair consists of each individual cell protruding from the inwardly regressive arm of the cell-cell interface, and retracting from the other outwardly protrusive arm. To this author’s knowledge, the cause of this elusive behavior has not yet been clarified. Here, we propose a physical model based on particle dynamics, accounting for actomyosin forcing, viscous dissipation, and cortical tension. The results show that a correlation in actomyosin force vectors leads to both persistent rotational behavior and interfacial deflection in a simulated cell cluster. Significantly, the model, without any artificial cues, spontaneously and consistently reproduces the same rotational reference frame as experimentally observed. Further analyses show that the interfacial deflection depends predominantly on cortical tension, whereas the cluster rotation depends predominantly on actomyosin forcing. Together, these results corroborate the hypothesis that both rotational and morphological phenomena are, in fact, physically coupled by an intracellular torque of a common origin. PMID:24268142

  8. Physical explanation of coupled cell-cell rotational behavior and interfacial morphology: a particle dynamics model.

    PubMed

    Leong, Fong Yew

    2013-11-19

    Previous studies have reported persistent rotational behavior between adherent cell-cell pairs cultured on micropatterned substrates, and this rotation is often accompanied by a sigmoidal deflection of the cell-cell interface. Interestingly, the cell-cell rotation runs in the opposite reference frame from what could be expected of single cell locomotion. Specifically, the rotation of the cell pair consists of each individual cell protruding from the inwardly regressive arm of the cell-cell interface, and retracting from the other outwardly protrusive arm. To this author's knowledge, the cause of this elusive behavior has not yet been clarified. Here, we propose a physical model based on particle dynamics, accounting for actomyosin forcing, viscous dissipation, and cortical tension. The results show that a correlation in actomyosin force vectors leads to both persistent rotational behavior and interfacial deflection in a simulated cell cluster. Significantly, the model, without any artificial cues, spontaneously and consistently reproduces the same rotational reference frame as experimentally observed. Further analyses show that the interfacial deflection depends predominantly on cortical tension, whereas the cluster rotation depends predominantly on actomyosin forcing. Together, these results corroborate the hypothesis that both rotational and morphological phenomena are, in fact, physically coupled by an intracellular torque of a common origin.

  9. Dynamic Ordering Transitions of Liquid Crystals Driven by Interfacial Complexes Formed Between Polyanions and Amphiphilic Polyamines

    PubMed Central

    Kinsinger, Michael I.; Buck, Maren E.; Campos, Fernando

    2011-01-01

    We report the design of an amphiphilic polyamine based on poly(2-alkenyl azlactone) (polymer 1) that strongly couples the formation of polyelectrolyte complexes at aqueous/liquid crystal (LC) interfaces to ordering transitions in the LC. We demonstrate that the addition of a strong anionic polyelectrolyte to aqueous solutions in contact with polymer 1-laden LC interfaces (prepared by Langmuir-Schaefer transfer of monolayers of polymer 1 onto micrometer-thick films of nematic LC) triggers ordering transitions in the LCs. We further demonstrate that changes in the ordering of the LCs (i) are driven by electrostatic interactions between the polyelectrolytes, (ii) involve multivalent interactions between the polyelectrolytes, and (iii) are triggered by reorganization of the hydrophobic side chains of amphiphilic polymer 1 upon formation of the interfacial complexes. The results presented in this paper lead us to conclude that ordering transitions in LCs can be used to provide insights into the structure and dynamics of interfacial complexes formed between polyelectrolytes. PMID:18991416

  10. Interfacial Rheological Properties of Contrast Microbubble Targestar P as a Function of Ambient Pressure.

    PubMed

    Kumar, Krishna N; Sarkar, Kausik

    2016-04-01

    In this Technical Note, we determine the interfacial rheological parameters of the encapsulation of the contrast agent Targestar P using ultrasound attenuation. The characteristic parameters are obtained according to two interfacial rheological models. The properties-surface dilatational elasticity (0.09 ± 0.01 N/m) and surface dilatational viscosity (8 ± 0.1E-9 N·s/m)-are found to be of similar magnitude for both models. Contrast microbubbles experience different ambient pressure in different organs. We also measure these parameters as functions of ambient pressure using attenuation measured at different overpressures (0, 100 and 200 mm Hg). For each value of ambient hydrostatic pressure, we determine the rheological properties, accounting for changes in the size distribution caused by the pressure change. We discuss different models of size distribution change under overpressure: pure adiabatic compression or gas exchange with surrounding medium. The dilatational surface elasticity and viscosity are found to increase with increasing ambient pressure.

  11. Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture.

    PubMed

    Martínez-Ruiz, F J; Moreno-Ventas Bravo, A I; Blas, F J

    2015-09-14

    We determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ11 = σ22, with the same dispersive energy between like species, ϵ11 = ϵ22, but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Janec̆ek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (2014)], to deal with the interaction energy and microscopic components of the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances rc and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance rc is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related with a desorption of the molecules

  12. Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture

    SciTech Connect

    Martínez-Ruiz, F. J.; Blas, F. J.; Moreno-Ventas Bravo, A. I.

    2015-09-14

    We determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ{sub 11} = σ{sub 22}, with the same dispersive energy between like species, ϵ{sub 11} = ϵ{sub 22}, but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Janecek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (2014)], to deal with the interaction energy and microscopic components of the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances r{sub c} and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance r{sub c} is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related

  13. Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture

    NASA Astrophysics Data System (ADS)

    Martínez-Ruiz, F. J.; Moreno-Ventas Bravo, A. I.; Blas, F. J.

    2015-09-01

    We determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ11 = σ22, with the same dispersive energy between like species, ɛ11 = ɛ22, but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Janec̆ek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (2014)], to deal with the interaction energy and microscopic components of the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances rc and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance rc is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related with a desorption of the molecules

  14. Interfacial Structure, Dynamics, and Transport of Polyelectrolyte Membrane Materials for Fuel Cells

    NASA Astrophysics Data System (ADS)

    Soles, Christopher; Page, K.; Eastman, S.; Kim, S.; Kang, S.; Dura, J.; National Institute of Standards; Technology; Polymers Divison Team; NIST Collaboration

    2011-03-01

    Polymer electrolyte membranes (PEM) fuel cells show promise for a wide range of applications both in the transportation sector and for stationary power production due to their high charge density and low operating temperatures. While the structure and transport of bulk PEMs have been studied extensively, little is known about these materials at interfaces and under confinement, as they exist within the membrane electrode assembly (MEA). Using neutron/ x-ray reflectivity and polarization-modulation infrared reflection-absorption spectroscopy, we have studied the polymer-substrate interfacial structure, swelling, and water transport as function of humidity, surface chemistry, and film thickness. The interfacial structure is highly dependent upon the substrate surface chemistry and the swelling/water diffusivity are suppressed when the PEM is confined to a thin film. This new information will enable researchers to more accurately model the performance of the MEA as current simulations typically rely on bulk property values to predict water and proton transport under these conditions.

  15. Interfacial properties of a carbyne-rich nanostructured carbon thin film in ionic liquid.

    PubMed

    Bettini, Luca Giacomo; Della Foglia, Flavio; Piseri, Paolo; Milani, Paolo

    2016-03-18

    Nanostructured carbon sp(2) (ns-C) thin films with up to 30% of sp-coordinated atoms (carbynes) were produced in a high vacuum by the low kinetic energy deposition of carbon clusters produced in the gas phase and accelerated by a supersonic expansion. Immediately after deposition the ns-C films were immersed in situ in an ionic liquid electrolyte. The interfacial properties of ns-C films in the ionic liquid electrolyte were characterized by electrochemical impedance spectroscopy and cyclic voltammetry (CV). The so-prepared carbyne-rich electrodes showed superior electric double layer (EDL) capacitance and electric conductivity compared to ns-C electrodes containing only sp(2) carbon, showing the substantial influence of carbynes on the electrochemical properties of nanostructured carbon electrodes.

  16. Interfacial phenomena and dynamic contact angle modulation in microcapillary flows subjected to electroosmotic actuation.

    PubMed

    Chakraborty, Debapriya; Chakraborty, Suman

    2008-09-02

    The dynamic evolution of an incompressible liquid meniscus inside a microcapillary is investigated, under the combined influences of viscous, capillary, intermolecular, pondermotive, and electroosmotic effects. In the limit of small capillary numbers, an advancing meniscus shape is shown to merge smoothly with the precursor film, using matched asymptotic analysis. A scaling relationship is also established for the dynamic contact angle as a nondimensional function of the capillary number and the applied electrical voltage. The analysis is further generalized by invoking a kinetic slip model for overcoming the constraints of meniscus tip singularity. The kinetic slip model is subsequently utilized to analyze the interfacial dynamics from the perspective of the results obtained from the matched asymptotic analysis. A generalization is achieved in this regard, which may provide a sound basis for controlling the topographical features of a dynamically evolving meniscus in a microcapillary subjected to electrokinetic effects. These results are also in excellent agreement with the experimental findings over a wide range of capillary number values.

  17. Density functional theory study of the interfacial properties of Ni/Ni3Si eutectic alloy

    NASA Astrophysics Data System (ADS)

    Zhao, Yuhong; Wen, Zhiqin; Hou, Hua; Guo, Wei; Han, Peide

    2014-06-01

    In order to clarify the heterogeneous nucleation potential of α-Ni grains on Ni3Si particles in Ni-Ni3Si eutectic alloy, the work of adhesion (Wad), fracture toughness (G), interfacial energy (γi), and electronic structure of the index (0 0 1), (1 1 0) and (1 1 1) Ni/Ni3Si interfaces with two different cohesive manners are investigated using first-principles method based on density functional theory. Results indicate that the center site stacking sequence (OM) is preferable to continue the natural stacking sequence of bulk Ni and Ni3Si. Since OM stacking interfaces have larger Wad, G and γi than that of the top site stacking (OT) interfaces. The Ni/Ni3Si (1 1 0) interface with OM stacking has the best mechanical properties. Therefore, the formation of this interface can improve the stability, ductility and fracture toughness of Ni-Ni3Si eutectic alloy. The calculated interfacial energy of Ni/Ni3Si (0 0 1), (1 1 0) and (1 1 1) interfaces with OM stacking proves the excellent nucleation potency of Ni3Si particles for α-Ni phase from thermodynamic considerations. Besides, the electronic structure and chemical bonding of (1 1 0) interface with OM stacking are also discussed.

  18. Magnetic properties and interfacial characteristics of all-epitaxial Heusler-compound stacking structures

    NASA Astrophysics Data System (ADS)

    Yamada, S.; Honda, S.; Hirayama, J.; Kawano, M.; Santo, K.; Tanikawa, K.; Kanashima, T.; Itoh, H.; Hamaya, K.

    2016-09-01

    We study magnetic properties and interfacial characteristics of all-epitaxial D 03-Fe3Si /L 21 - Fe3 -xMnxSi /L 21-Co2FeSi Heusler-compound trilayers grown on Ge(111) by room-temperature molecular beam epitaxy. We find that the magnetization reversal processes can be intentionally designed by changing the chemical composition of the intermediate Fe3 -xMnxSi layers because of their tunable ferromagnetic-paramagnetic phase-transition temperature. From first-principles calculations, interfacial half metallicity in the Co2FeSi layer is nearly expected when the sequence of stacking layers along <111 > of the Fe2MnSi /Co2FeSi interface includes the atomic row of L 21 - or B 2 -ordered structures. We believe that Co2FeSi /Fe2MnSi /Co2FeSi trilayer systems stacked along <111 > will open a new avenue for high-performance current-perpendicular-to-plane giant magnetoresistive devices with Heusler compounds.

  19. Determination of interfacial mechanical properties of ceramic composites by the compression of micro-pillar test specimens

    SciTech Connect

    Shih, Chunghao; Katoh, Yutai; Leonard, Keith J.; Bei, Hongbin; Lara-Curzio, Edgar

    2013-03-23

    A novel method to determine the fiber-matrix interfacial properties of ceramic matrix composites is proposed and evaluated; where micro- pillar samples containing inclined fiber/matrix interfaces were prepared from a SiC fiber reinforced SiC matrix composites then compression-tested using the nano-indentation technique. This new test method employs a simple geometry and mitigates the uncertainties associated with complex stress state in the conventional single filament push-out method for the determination of interfacial properties. Based on the test results using samples with different interface orientations , the interfacial debond shear strength and the internal friction coefficient are explicitly determined and compared with values obtained by other test methods.

  20. A Quantitative Exploration of the Effect of Interfacial Phenomena on the Thermomechanical Properties of Polymer Nanocomposites

    NASA Astrophysics Data System (ADS)

    Natarajan, Bharath

    Polymer nanocomposites (PNC) are complex material systems in which the prevailing length scales, i.e., the particle size, radii of gyration of the polymer and the interparticle spacing, converge. This convergence leads to an increased dominance of the interface polymer over bulk properties, when compared to conventional "microcomposites". The development of fascinating nanoscopic filler materials (C60, nanotubes, graphene, quantum dots) along with this potential gain in interfacial area has fueled the expansion of PNCs. Nanocomposites literature has demonstrated a myriad of potential chemistries and self assembled structures that could significantly impact a diverse range of applications. However, most noteworthy results in this field are serendipitous and/or are outcomes of resource-intensive "trial and error" experiments supplemented by intuition. Intuition suggests, qualitatively, that the properties of PNCs depend on the individual properties of the participating species, the interphase and the spatial distribution of filler particles. However, the individual roles of these parameters are difficult to identify, since they are interrelated due to their co-dependence on the chemical constitution of the filler and matrix. A quantitative unifying picture is yet to emerge and the commercialization of this material class has been severely hampered by the lack of design rules and structure-property constitutive relationships that would aid in the prediction of bulk properties. In this thesis, a quantitative understanding of interfacial phenomena was sought and structure-property relationships between the filler/matrix interface chemistry and the dispersion and thermomechanical properties of PNCs were obtained by systematic experiments on 2 distinct kinds of nanocomposite systems (a) Enthalpic short silane modified fillers and (b) Entropic long polymer chain grafted filler embedded PNCs. In order to quantitatively understand the role of enthalpic compatibility, an

  1. Void initiation from interfacial debonding of spherical silicon particles inside a silicon-copper nanocomposite: a molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Cui, Yi; Chen, Zengtao

    2017-02-01

    Silicon particles with diameters from 1.9 nm to 30 nm are embedded in a face-centered-cubic copper matrix to form nanocomposite specimens for simulation. The interfacial debonding of silicon particles from the copper matrix and the subsequent growth of nucleated voids are studied via molecular dynamics (MD). The MD results are examined from several different perspectives. The overall mechanical performance is monitored by the average stress-strain response and the accumulated porosity. The ‘relatively farthest-traveled’ atoms are identified to characterize the onset of interfacial debonding. The relative displacement field is plotted to illustrate both subsequent interfacial debonding and the growth of a nucleated void facilitated by a dislocation network. Our results indicate that the initiation of interfacial debonding is due to the accumulated surface stress if the matrix is initially dislocation-free. However, pre-existing dislocations can make a considerable difference. In either case, the dislocation emission also contributes to the subsequent debonding process. As for the size effect, the debonding of relatively larger particles causes a drop in the stress-strain curve. The volume fraction of second-phase particles is found to be more influential than the size of the simulation box on the onset of interfacial debonding. The volume fraction of second-phase particles also affects the shape of the nucleated void and, therefore, influences the stress response of the composite.

  2. Interfacial structure, thermodynamics, and electrostatics of aqueous methanol solutions via molecular dynamics simulations using charge equilibration models.

    PubMed

    Patel, Sandeep; Zhong, Yang; Bauer, Brad A; Davis, Joseph E

    2009-07-09

    We present results from molecular dynamics simulations of methanol-water solutions using charge equilibration force fields to explicitly account for nonadditive electronic interaction contributions to the potential energy. We study solutions across the concentration range from 0.1 to 0.9 methanol mole fraction. At dilute concentrations, methanol density is enhanced at the liquid-vapor interface, consistent with previous molecular dynamics and experimental studies. Interfacial thickness exhibits a monotonic increase with increasing methanol mole fraction, while surface tensions display monotonic decrease with methanol concentration, in qualitative agreement with experimental data and previous molecular dynamics predictions using polarizable force fields. In terms of interfacial structure, in keeping with predictions of traditional force fields, there is a unique preferential orientation of methanol molecules at the interface. Moreover, there is a free energetic preference for methanol molecules at the interface as evidenced by potential of mean force calculations. The pmf calculations suggest an interfacial state with 0.8 kcal/mol stability relative to the bulk, again in qualitative agreement with previous simulation and experimental studies. Interfacial potentials based on double integration of total charge density range from -610 to -330 mV over the dilute to concentrated regimes, respectively. The preponderance of methanol at the interface at all mole fractions gives rise to a dominant methanol contribution to the total interfacial potential. Interestingly, there is a transition of the water surface potential contribution from negative to positive upon the transition from methanol mole fraction of 0.1 to 0.2. The dipole and quadrupole contributions to the water component of the total interfacial potential are effectively of equal magnitude and opposite sign, thus cancelling one another. We compute the in-plane component of the dielectric permittivity along the

  3. Impact of Interfacial Defects on the Properties of Monolayer Transition Metal Dichalcogenide Lateral Heterojunctions.

    PubMed

    Cao, Zhen; Harb, Moussab; Lardhi, Sheikha; Cavallo, Luigi

    2017-03-28

    We explored the impact of interfacial defects on the stability and optoelectronic properties of monolayer transition metal dichalcogenide lateral heterojunctions using a density functional theory approach. As a prototype, we focused on the MoS2-WSe2 system and found that even a random alloy-like interface with a width of less than 1 nm has only a minimal impact on the band gap and alignment compared to the defect-less interface. The largest impact is on the evolution of the electrostatic potential across the monolayer. Similar to defect-less interfaces, a small number of defects results in an electrostatic potential profile with a sharp change at the interface, which facilitates exciton dissociation. Differently, a large number of defects results in an electrostatic potential profile switching smoothly across the interface, which is expected to reduce the capability of the heterojunction to promote exciton dissociation. These results are generalizable to other transition metal dichalcogenide lateral heterojunctions.

  4. Optical properties of a conjugated-polymer-sensitised solar cell: the effect of interfacial structure.

    PubMed

    Drumm, Daniel W; Bilic, A; Tachibana, Y; Miller, A; Russo, S P

    2015-06-14

    Dye-sensitised solar cells (DSSCs) have sparked considerable interest over two decades. Recently, a method of polymer-wire sensitisation was demonstrated; the polymer is suggested to form a hole transport pathway (wire) following initial charge separation. We predict the optical properties of this polymer in various interfacial configurations, including the effects of chain length and attachment to {100} or {101} TiO2 facets. Contrary to most DSSCs, the {100} facet model best describes the experimental spectrum, predicting a relative thickness of 5.7 ± 0.2 μm, although {101} attachment, if implemented, may improve collection efficiency. Long chains are optimal, and stable attachment sites show minimal differences to absorbance in the major solar emission (visible) band. Combinations of {100}, {101}, and pseudo-bulk TiO2 models in three-parameter fits to experiment confirm the relative importance of the {100} facet.

  5. Interfacial properties of hydrosoluble polymers. Final report, June 15, 1993--June 15, 1996

    SciTech Connect

    1996-12-31

    During this period, the authors treated a myriad of problems associated with the interfacial properties of macromolecules. Many of them concerned indirect interactions between surfaces engendered by intervening species. The issues ranged from colloidal forces to membrane induced coupling between embedded macromolecules (membrane-bound proteins). This report presents summaries of the following papers published as a result of this study: membrane interactions with polymers and colloids; escape transitions and force laws for compressed polymer mushrooms; interaction between finite-sized particles and end grafted polymers; one long chain among shorter chains--the Flory approach revisited; conformation of star polymers in high molecular weight solvents; membrane-induced interactions between inclusions; filled polymer brushes--a hydrodynamic analogy; polymer adsorption at liquid/air interfaces under lateral pressure; flow induced instability of the interface between a fluid and a gel at low Reynolds number; and fluctuation-induced forces in stacked fluid membranes.

  6. Electrical properties of the amorphous interfacial layer between Al electrodes and epitaxial NiO films

    SciTech Connect

    Hyuck Jang, Jae; Kwon, Ji-Hwan; Kim, Miyoung; Ran Lee, Seung; Char, Kookrin

    2012-04-23

    The amorphous interfacial layer (a-IL) between Al electrode and epitaxial NiO films were studied using electron energy-loss spectroscopy (EELS) and energy-dispersive x-ray spectroscopy. Two distinct properties were found in the a-IL, i.e., a lower metallic and an upper insulating layer. EELS results revealed that the metallic Ni atoms were responsible for the conducting nature of the lower oxide amorphous layer. The resistance behavior of Al/a-IL/epi-NiO was changed from a high to a low resistance state after forming process. The resistance change could be explained by the formation of a nanocrystalline metal alloy in the insulating amorphous layer.

  7. Interfacial properties of Quillaja saponins and its use for micellisation of lutein esters.

    PubMed

    Tippel, Janine; Lehmann, Maren; von Klitzing, Regine; Drusch, Stephan

    2016-12-01

    Natural food colourants, colouring foods and bioactive food ingredients need to be solubilised for their incorporation in food. Aim of the present study was to investigate the micelle-forming properties of saponins from Quillaja saponaria Mollina (QS) in order to solubilise a lutein ester extract for its incorporation in food matrices. QS showed a high surface activity and functionality with respect to micellisation as derived from interfacial tension measurements and subsequent data fitting to the classical Frumkin model. The composition of the aqueous phase affected the lutein ester incorporation as revealed by particle size, zeta potential and colour measurements. In terms of morphology of lutein ester loaded saponin micelles (LMS), cryo-TEM micrographs showed depending on the composition of the medium both, spherical and elongated branched micelles.

  8. Removing adsorbed heavy metal ions from sand surfaces via applying interfacial properties of rhamnolipid.

    PubMed

    Haryanto, Bode; Chang, Chien-Hsiang

    2015-01-01

    In this study, the interfacial properties of biosurfactant rhamnolipid were investigated and were applied to remove adsorbed heavy metal ions from sand surfaces with flushing operations. The surface tension-lowering activity, micelle charge characteristic, and foaming ability of rhamnolipid were identified first. For rhamnolipid in water, the negatively charged characteristic of micelles or aggregates was confirmed and the foaming ability at concentrations higher than 40 mg/L was evaluated. By using the rhamnolipid solutions in a batch washing approach, the potential of applying the interfacial properties of rhamnolipid to remove adsorbed copper ions from sand surfaces was then demonstrated. In rhamnolipid solution flushing operations for sand-packed medium, higher efficiency was found for the removal of adsorbed copper ions with residual type than with inner-sphere interaction type, implying the important role of interaction type between the copper ion and the sand surface in the removal efficiency. In addition, the channeling effect of rhamnolipid solution flow in the sand-packed medium was clearly observed in the solution flushing operations and was responsible for the low removal efficiency with low contact areas between solution and sand. By using rhamnolipid solution with foam to flush the sand-packed medium, one could find that the channeling effect of the solution flow was reduced and became less pronounced with the increase in the rhamnolipid concentration, or with the enhanced foaming ability. With the reduced channeling effect in the flushing operations, the removal efficiency for adsorbed copper ions was significantly improved. The results suggested that the foam-enhanced rhamnolipid solution flushing operation was efficient in terms of surfactant usage and operation time.

  9. Toward an Understanding of the Microstructure and Interfacial Properties of PIMs/ZIF-8 Mixed Matrix Membranes.

    PubMed

    Benzaqui, Marvin; Semino, Rocio; Menguy, Nicolas; Carn, Florent; Kundu, Tanay; Guigner, Jean-Michel; McKeown, Neil B; Msayib, Kadhum J; Carta, Mariolino; Malpass-Evans, Richard; Le Guillouzer, Clément; Clet, Guillaume; Ramsahye, Naseem A; Serre, Christian; Maurin, Guillaume; Steunou, Nathalie

    2016-10-12

    A study integrating advanced experimental and modeling tools was undertaken to characterize the microstructural and interfacial properties of mixed matrix membranes (MMMs) composed of the zeolitic imidazolate framework ZIF-8 nanoparticles (NPs) and two polymers of intrinsic microporosity (PIM-1 and PIM-EA-TB). Analysis probed both the initial ZIF-8/PIM-1 colloidal suspensions and the final hybrid membranes. By combination of dynamic light scattering (DLS) and transmission electron microscopy (TEM) analytical and imaging techniques with small-angle X-ray scattering (SAXS), the colloidal suspensions were shown to consist mainly of two distinct kinds of particles, namely, polymer aggregates of about 200 nm in diameter and densely packed ZIF-8-NP aggregates of a few 100 nm in diameter with a 3 nm thick polymer top-layer. Such aggregates are likely to impart the granular texture of ZIF-8/PIMs MMMs as shown by SEM-XEDS analysis. At the molecular scale, modeling studies showed that the surface coverage of ZIF-8 NPs by both polymers appears not to be optimal with the presence of microvoids at the interfaces that indicates only a moderate compatibility between the polymer and ZIF-8. This study shows that the microstructure of MMMs results from a complex interplay between the ZIF-8/PIM compatibility, solvent, surface chemistry of the ZIF-8 NPs, and the physicochemical properties of the polymers such as molecular structure and rigidity.

  10. Impact of Interfacial Roughness on the Sorption Properties of Nanocast Polymers

    SciTech Connect

    Sridhar, Manasa; Gunugunuri, Krishna R.; Hu, Naiping; Motahari, Ahmad; Zuo, Xiaobing; Schaefer, Dale W.; Thiel, Stephen W.; Smirniotis, Panagiotis G.

    2016-03-16

    Nanocasting is an emerging method to prepare organic polymers with regular, nanometer pores using inorganic templates. This report assesses the impact of imperfect template replication on the sorption properties of such polymer castings. Existing X-ray diffraction data show that substantial diffuse scattering exists in the small-angle region even though TEM images show near perfect lattices of uniform pores. To assess the origin of the diffuse scattering, the morphology of the phenol - formaldehyde foams (PFF) was investigated by small-angle X-ray scattering (SAXS). The observed diffuse scattering is attributed to interfacial roughness due to fractal structures. Such roughness has a profound impact on the sorption properties. Conventional pore- filling models, for example, overestimate protein sorption capacity. A mathematical framework is presented to calculate sorption properties based on observed morphological parameters. The formalism uses the surface fractal dimension determined by SAXS in conjunction with nitrogen adsorption isotherms to predict lysozyme sorption. The results are consistent with measured lysozyme loading.

  11. Interfacial and foaming properties of prolylenglycol alginates. Effect of degree of esterification and molecular weight.

    PubMed

    Baeza, Rosa; Sanchez, Cecilio Carrera; Pilosof, Ana M R; Patino, Juan M Rodríguez

    2004-08-01

    In the present work we have studied the characteristics of propylene glycol alginates (PGA) adsorption at the air-water interface and the viscoelastic properties of the films in relation to its foaming properties. To evaluate the effect of the degree of PGA esterification and viscosity, different commercial samples were studied--Kelcoloid O (KO), Kelcoloid LVF (KLVF) and Manucol ester (MAN). The temperature (20 degrees C) and pH (7.0) were maintained constant. For time-dependent surface pressure measurements and surface dilatational properties of adsorbed PGA at the air-water interface an automatic drop tensiometer was used. The foam was generated by whipping and then the foam capacity and stability was determined. The results reveal a significant interfacial activity for PGA due to the hydrophobic character of the propylene glycol groups. The kinetics of adsorption at the air-water interface can be monitored by the diffusion and penetration of PGA at the interface. The adsorbed PGA film showed a high viscoelasticity. The surface dilatational modulus depends on the PGA and its concentration in the aqueous phase. Foam capacity of PGA solutions increased in the order KO > MAN > KLVF, which followed the increase in surface pressure and the decrease in the viscosities of PGA solutions. The stability of PGA foams monitored by the drainage rate and collapse time follows the order MAN > KLVF > KO. The foam stability depends on the combined effect of molecular weight/degree of esterification of PGA, solution viscosity and viscoelasticity of the adsorbed PGA film.

  12. Impact of Interfacial Roughness on the Sorption Properties of Nanocast Polymers

    DOE PAGES

    Sridhar, Manasa; Gunugunuri, Krishna R.; Hu, Naiping; ...

    2016-03-16

    Nanocasting is an emerging method to prepare organic polymers with regular, nanometer pores using inorganic templates. This report assesses the impact of imperfect template replication on the sorption properties of such polymer castings. Existing X-ray diffraction data show that substantial diffuse scattering exists in the small-angle region even though TEM images show near perfect lattices of uniform pores. To assess the origin of the diffuse scattering, the morphology of the phenol - formaldehyde foams (PFF) was investigated by small-angle X-ray scattering (SAXS). The observed diffuse scattering is attributed to interfacial roughness due to fractal structures. Such roughness has a profoundmore » impact on the sorption properties. Conventional pore- filling models, for example, overestimate protein sorption capacity. A mathematical framework is presented to calculate sorption properties based on observed morphological parameters. The formalism uses the surface fractal dimension determined by SAXS in conjunction with nitrogen adsorption isotherms to predict lysozyme sorption. The results are consistent with measured lysozyme loading.« less

  13. Characterization of the surface and interfacial properties of the lamina splendens

    NASA Astrophysics Data System (ADS)

    Rexwinkle, Joe T.; Hunt, Heather K.; Pfeiffer, Ferris M.

    2017-01-01

    Joint disease affects approximately 52.5 million patients in the United States alone, costing 80.8 billion USD in direct healthcare costs. The development of treatment programs for joint disease and trauma requires accurate assessment of articular cartilage degradation. The articular cartilage is the interfacial tissue between articulating surfaces, such as bones, and acts as low-friction interfaces. Damage to the lamina splendens, which is the articular cartilage's topmost layer, is an early indicator of joint degradation caused by injury or disease. By gaining comprehensive knowledge on the lamina splendens, particularly its structure and interfacial properties, researchers could enhance the accuracy of human and animal biomechanical models, as well as develop appropriate biomimetic materials for replacing damaged articular cartilage, thereby leading to rational treatment programs for joint disease and injury. Previous studies that utilize light, electron, and force microscopy techniques have found that the lamina splendens is composed of collagen fibers oriented parallel to the cartilage surface and encased in a proteoglycan matrix. Such orientation maximizes wear resistance and proteoglycan retention while promoting the passage of nutrients and synovial fluid. Although the structure of the lamina splendens has been explored in the literature, the low-friction interface of this tissue remains only partially characterized. Various functional models are currently available for the interface, such as pure boundary lubrication, thin films exuded under pressure, and sheets of trapped proteins. Recent studies suggest that each of these lubrication models has certain advantages over one another. Further research is needed to fully model the interface of this tissue. In this review, we summarize the methods for characterizing the lamina splendens and the results of each method. This paper aims to serve as a resource for existing studies to date and a roadmap of the

  14. In-phase and out-of-phase tensile properties of polypropylene/mica composites modified by a novel industrial waste based interfacial agent. Responses at the α and β transitions of the polymer phase

    NASA Astrophysics Data System (ADS)

    García-Martínez, Jesús María; Collar, Emilia P.

    2016-05-01

    This work deals with the study of the evolution with temperature of the in-phase and the out-of-phase responses of polypropylene/mica composites with improved interfacial interactions due to the presence of an industrial waste based interfacial modifier. This one is a p-phenylen-bis-maleamic acid grafted atactic polypropylene (aPP-pPBMA) with 15% w/w grafted pPBMA (5.0.10-4 g.mol-1). This work has been two-fold planned. On one hand, we have used dynamic mechanical parameters to evidence the interfacial improve caused by the addition of the interfacial modifier (aPP-pPBMA). The other purpose has been to obtain a mathematical to predict the overall behaviour of the heterogeneous system for whatever temperature considered. In our case we have merely used the dynamic-mechanical analysis (DMA) for just the α and β transition temperatures. Hence, a Box-Wilson experimental design considering the amount of mica particles and of interfacial agent as independent variables was used to obtain the mathematical model. The study has been tackled by considering the different transitions of the polypropylene matrix in the temperature interval scanned and further application of the Statistical Design of Experiments (sDOE) to each transition temperature in order to make forecasts for the property (E', E") as a function of the composite components and of the type of temperature dependent relaxation phenomena taking place.

  15. Diffusion behavior in a liquid-liquid interfacial crystallization by molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Kitayama, Akira; Yamanaka, Shinya; Kadota, Kazunori; Shimosaka, Atsuko; Shirakawa, Yoshiyuki; Hidaka, Jusuke

    2009-11-01

    Interfacial crystallization, such as surface crystallization in solution (solid-liquid) and liquid-liquid crystallization, gives us an asymmetric reaction field and is a technique for morphology control of crystals. In the liquid-liquid crystallization, the concentration distribution of solute ions and solvent molecules at the liquid-liquid interface directly relates to nucleation, crystal growth, and crystal morphology. Nonequilibrium molecular dynamics (MD) simulations have been performed at interfaces in NaCl solution/1-butanol and KCl solution/1-butanol system in order to clarify diffusion behavior of solute ions and solvent molecules. As simulation results, the hydrated solute ions were dehydrated with the diffusion of water from solution phase into 1-butanol phase. The different dehydration behaviors between NaCl and KCl solution can be also obtained from MD simulation results. Aggregated ions or clusters were formed by the dehydration near the solution/1-butanol interface. By comparison on the normalized number of total solute ions, the size and number of generated cluster in KCl solution/1-butanol interface are larger than those in the NaCl system. This originates in the difference hydration structures in the each solute ion.

  16. All-Electrical Measurement of Interfacial Dzyaloshinskii-Moriya Interaction Using Collective Spin-Wave Dynamics.

    PubMed

    Lee, Jong Min; Jang, Chaun; Min, Byoung-Chul; Lee, Seo-Won; Lee, Kyung-Jin; Chang, Joonyeon

    2016-01-13

    Dzyaloshinskii-Moriya interaction (DMI), which arises from the broken inversion symmetry and spin-orbit coupling, is of prime interest as it leads to a stabilization of chiral magnetic order and provides an efficient manipulation of magnetic nanostructures. Here, we report all-electrical measurement of DMI using propagating spin wave spectroscopy based on the collective spin wave with a well-defined wave vector. We observe a substantial frequency shift of spin waves depending on the spin chirality in Pt/Co/MgO structures. After subtracting the contribution from other sources to the frequency shift, it is possible to quantify the DMI energy in Pt/Co/MgO systems. The result reveals that the DMI in Pt/Co/MgO originates from the interfaces, and the sign of DMI corresponds to the inversion asymmetry of the film structures. The electrical excitation and detection of spin waves and the influence of interfacial DMI on the collective spin-wave dynamics will pave the way to the emerging field of spin-wave logic devices.

  17. Ice-nucleating bacteria control the order and dynamics of interfacial water

    DOE PAGES

    Pandey, Ravindra; Usui, Kota; Livingstone, Ruth A.; ...

    2016-04-22

    Ice-nucleating organisms play important roles in the environment. With their ability to induce ice formation at temperatures just below the ice melting point, bacteria such as Pseudomonas syringae attack plants through frost damage using specialized ice-nucleating proteins. Besides the impact on agriculture and microbial ecology, airborne P. syringae can affect atmospheric glaciation processes, with consequences for cloud evolution, precipitation, and climate. Biogenic ice nucleation is also relevant for artificial snow production and for biomimetic materials for controlled interfacial freezing. We use interface-specific sum frequency generation (SFG) spectroscopy to show that hydrogen bonding at the water-bacteria contact imposes structural ordering onmore » the adjacent water network. Experimental SFG data and molecular dynamics simulations demonstrate that ice active sites within P. syringae feature unique hydrophilic-hydrophobic patterns to enhance ice nucleation. Finally, the freezing transition is further facilitated by the highly effective removal of latent heat from the nucleation site, as apparent from time-resolved SFG spectroscopy.« less

  18. Ice-nucleating bacteria control the order and dynamics of interfacial water.

    PubMed

    Pandey, Ravindra; Usui, Kota; Livingstone, Ruth A; Fischer, Sean A; Pfaendtner, Jim; Backus, Ellen H G; Nagata, Yuki; Fröhlich-Nowoisky, Janine; Schmüser, Lars; Mauri, Sergio; Scheel, Jan F; Knopf, Daniel A; Pöschl, Ulrich; Bonn, Mischa; Weidner, Tobias

    2016-04-01

    Ice-nucleating organisms play important roles in the environment. With their ability to induce ice formation at temperatures just below the ice melting point, bacteria such as Pseudomonas syringae attack plants through frost damage using specialized ice-nucleating proteins. Besides the impact on agriculture and microbial ecology, airborne P. syringae can affect atmospheric glaciation processes, with consequences for cloud evolution, precipitation, and climate. Biogenic ice nucleation is also relevant for artificial snow production and for biomimetic materials for controlled interfacial freezing. We use interface-specific sum frequency generation (SFG) spectroscopy to show that hydrogen bonding at the water-bacteria contact imposes structural ordering on the adjacent water network. Experimental SFG data and molecular dynamics simulations demonstrate that ice-active sites within P. syringae feature unique hydrophilic-hydrophobic patterns to enhance ice nucleation. The freezing transition is further facilitated by the highly effective removal of latent heat from the nucleation site, as apparent from time-resolved SFG spectroscopy.

  19. Ice-nucleating bacteria control the order and dynamics of interfacial water

    PubMed Central

    Pandey, Ravindra; Usui, Kota; Livingstone, Ruth A.; Fischer, Sean A.; Pfaendtner, Jim; Backus, Ellen H. G.; Nagata, Yuki; Fröhlich-Nowoisky, Janine; Schmüser, Lars; Mauri, Sergio; Scheel, Jan F.; Knopf, Daniel A.; Pöschl, Ulrich; Bonn, Mischa; Weidner, Tobias

    2016-01-01

    Ice-nucleating organisms play important roles in the environment. With their ability to induce ice formation at temperatures just below the ice melting point, bacteria such as Pseudomonas syringae attack plants through frost damage using specialized ice-nucleating proteins. Besides the impact on agriculture and microbial ecology, airborne P. syringae can affect atmospheric glaciation processes, with consequences for cloud evolution, precipitation, and climate. Biogenic ice nucleation is also relevant for artificial snow production and for biomimetic materials for controlled interfacial freezing. We use interface-specific sum frequency generation (SFG) spectroscopy to show that hydrogen bonding at the water-bacteria contact imposes structural ordering on the adjacent water network. Experimental SFG data and molecular dynamics simulations demonstrate that ice-active sites within P. syringae feature unique hydrophilic-hydrophobic patterns to enhance ice nucleation. The freezing transition is further facilitated by the highly effective removal of latent heat from the nucleation site, as apparent from time-resolved SFG spectroscopy. PMID:27152346

  20. Structure and vibrational dynamics of interfacial Sn layers in Sn/Si multilayers

    NASA Astrophysics Data System (ADS)

    Cuenya, B. Roldan; Keune, W.; Sturhahn, W.; Toellner, T. S.; Hu, M. Y.

    2001-12-01

    The structure and vibrational dynamics of room-temperature-grown nanoscale Sn/amorphous (a-)Si multilayers have been studied by x-ray diffraction, Raman scattering, 119Sn Mössbauer spectroscopy, and 119Sn nuclear-resonant inelastic x-ray scattering (NRIXS) of synchrotron radiation. With increasing Sn-layer thickness, the formation of β-Sn was observed, except at the Sn/Si interfaces, where a 10-Å-thick metastable pure amorphous-α-Sn-like layer remains stabilized. By means of NRIXS we have measured the Sn-projected vibrational density of states (VDOS) in these multilayers (in particular, at the interfaces), and in 500-Å-thick epitaxial α-Sn films on InSb(001) as a reference. Further, the Sn-specific Lamb-Mössbauer factor (f factor), mean kinetic energy per atom, mean atomic force constant, and vibrational entropy per atom were obtained. The VDOS of the amorphous-α-Sn-like interface layer is observed to be distinctly different from that of (bulk) α-Sn and β-Sn, and its prominent vibrational energies are found to scale with those of amorphous Ge and Si. The observed small difference in vibrational entropy (ΔS/kB=+0.17+/-0.05 per atom) between α-Sn and interfacial amorphous-α-like Sn does not account for the stability of the latter phase.

  1. Ice-nucleating bacteria control the order and dynamics of interfacial water

    SciTech Connect

    Pandey, Ravindra; Usui, Kota; Livingstone, Ruth A.; Fischer, Sean A.; Pfaendtner, Jim; Backus, Ellen H. G.; Nagata, Yuki; Frohlich-Nowoisky, Janine; Schmuser, Lars; Mauri, Sergio; Scheel, Jan F.; Knopf, Daniel A.; Poschl, Ulrich; Bonn, Mischa; Weidner, Tobias

    2016-04-22

    Ice-nucleating organisms play important roles in the environment. With their ability to induce ice formation at temperatures just below the ice melting point, bacteria such as Pseudomonas syringae attack plants through frost damage using specialized ice-nucleating proteins. Besides the impact on agriculture and microbial ecology, airborne P. syringae can affect atmospheric glaciation processes, with consequences for cloud evolution, precipitation, and climate. Biogenic ice nucleation is also relevant for artificial snow production and for biomimetic materials for controlled interfacial freezing. We use interface-specific sum frequency generation (SFG) spectroscopy to show that hydrogen bonding at the water-bacteria contact imposes structural ordering on the adjacent water network. Experimental SFG data and molecular dynamics simulations demonstrate that ice active sites within P. syringae feature unique hydrophilic-hydrophobic patterns to enhance ice nucleation. Finally, the freezing transition is further facilitated by the highly effective removal of latent heat from the nucleation site, as apparent from time-resolved SFG spectroscopy.

  2. Interfacial dynamics in pressure-driven two-layer laminar channel flow with high viscosity ratios.

    PubMed

    Matar, O K; Lawrence, C J; Sisoev, G M

    2007-05-01

    The large-scale dynamics of an interface separating two immiscible fluids in a channel is studied in the case of large viscosity contrasts. A long-wave analysis in conjunction with the Kármán-Polhausen method to approximate the velocity profile in the less viscous fluid is used to derive a single equation for the interface. This equation accounts for the presence of interfacial stress, capillarity, and viscous retardation as well as inertia in the less viscous fluid layer where the flow is considered to be quasistatic; the equation is shown to reduce to a Benney-type equation and the Kuramoto-Sivashinskiy equation in the relevant limits. The solutions of this equation are parametrized by an initial thickness ratio h0 and a dimensionless parameter S , which measures the relative significance of inertial to capillary forces. A parametric continuation technique is employed, which reveals that nonuniqueness of periodic solutions is possible in certain regions of (h0,S) space. Transient numerical simulations are also reported, whose results demonstrate good agreement with the bifurcation structure obtained from the parametric continuation results.

  3. Synergistic effect of ZnO nanoparticles and triblock copolymer surfactant on the dynamic and equilibrium oil-water interfacial tension.

    PubMed

    Moghadam, Tahereh Fereidooni; Azizian, Saeid

    2014-09-07

    The present study reports the effects of non-ionic surfactant Pluronic F-127 on the equilibrium and dynamic oil-water interfacial tension in the presence of ZnO nanoparticles. The results show that in the presence of nanoparticles, the decrease of interfacial tension is more. The cooperative behavior of F-127 and ZnO nanoparticles especially at low concentrations increases the surfactant efficiency in lowering the interfacial tension. Statistical rate theory (SRT) and mixed diffusion-kinetic controlled model were used for modeling the dynamic interfacial tension data. The modeling results show that the mechanism of surfactant adsorption is controlled with the mixed diffusion-kinetic model. In addition, the influence of the solution pH on the interfacial tension was investigated. Finally, the effects of F-127 on the contact angle in the absence and presence of ZnO was compared.

  4. Solvent blends can control cationic reversed micellar interdroplet interactions. The effect of n-heptane:benzene mixture on BHDC reversed micellar interfacial properties: droplet sizes and micropolarity.

    PubMed

    Agazzi, Federico M; Falcone, R Dario; Silber, Juana J; Correa, N Mariano

    2011-10-27

    We have investigated, for the first time, the effect of the composition of the nonpolar organic media on the benzyl-n-hexadecyl-dimethylammonium chloride (BHDC) reversed micelles (RMs) properties at fixed temperature. To achieve this goal we have used the solvatochromic behavior of 1-methyl-8-oxyquinolinium betaine (QB) as absorption probe and dynamic light scattering (DLS), to monitor droplet sizes, interfacial micropolarity, and sequestrated water structure of water/BHDC/n-heptane:benzene RMs. DLS results confirm the formation of the water/BHDC/n-heptane:benzene RMs at every n-heptane mole fraction (X(Hp)) investigated, that is, X(Hp) = 0.00, 0.13, 0.21, 0.30, and 0.38. Also, DLS was used to measure the RMs diffusion coefficient and to calculate the apparent droplet hydrodynamic diameter (d(App)) at different compositions of the nonpolar organic medium. The data suggest that as the n-heptane content increases, the interdroplet attractive interactions also increase with the consequent increment in the droplet size. Moreover, the interdroplet attractive interactions can be "switched on (increased)" or "switched off (decreased)" by formulation of appropriate n-heptane:benzene mixtures. Additionally, QB spectroscopy was used to obtain the "operational" critical micellar concentration (cmc) and to investigate both the RMs interfacial micropolarity and the sequestrated water structure in every RMs studied. The results show that BHDC RMs are formed at lower surfactant concentration when n-heptane or water content increases. When the interdroplet interaction "switches on", the RMs droplet sizes growth expelling benzene molecules from the RMs interface, favoring the water-BHDC interaction at the interface with the consequent increases in the interfacial micropolarity. Therefore, changing the solvent blend is possible to affect dramatically the interfacial micropolarity, the droplet sizes and the structure of the entrapped water.

  5. Dynamic Properties of Polyurea

    NASA Astrophysics Data System (ADS)

    Youssef, George H.

    The aim of this thesis was to understand the dynamic behavior of polyurea at rates of loading that is outside the reach of plate impact and split-Hopkinson bar experiments. This was motivated by the desire to design polyurea-based armors against hypervelocity impacts such as those arising from shaped charges and explosively formed projectiles with speeds in the range of 9,000 to 30,000 ft/s. By employing the laser-induced stress waves, the tensile strength and fracture energy of polyurea were measured at peak strain rate of 10 7s-1. Tensile strength of 93.1 ±5 MPa and fracture energy values of 6.75 (± 0.5) J/m2 were measured. It was also shown that the Time Temperature Superposition Principle holds for polyurea even at strain rates as high as 105s-1. This strain rate is two orders of magnitude higher than those reported recently by the Caltech group (Zhao, et al.). This important finding suggests that blast simulations of large-scale structures and those of armors involving polyurea can be based on constitutive data gathered under quasi-static conditions. This is quite powerful. With a view towards future reach, preliminary experiments were performed to inquire how polyurca behaves in the presence of other armor materials when subjected to impacts in the nanoseconds timeframe. That is, does it synergistically add its intrinsic impact-mitigating properties to other known defeat mechanisms? To this end, sections in which I to 2 mm thick polyurea layers were sandwiched between glass, acrylic, polyurethane, Al, Steel, and PMMA plates were subjected to laser-generated stress waves. The sections were evaluated based on the amplitude and time profile of the stress wave that exited the sections. Both metal plates resulted in a significant reduction in the transmitted stress wave amplitude. This was due to the large impedance mismatch between the polyurea and the metal which essentially resulted in trapping of the stress wave within the incident substrate. An unexpected

  6. Diffusion Bonding of TA15 and Ti2AlNb Alloys: Interfacial Microstructure and Mechanical Properties

    NASA Astrophysics Data System (ADS)

    Li, Ping; Ji, Xiaohu; Xue, Kemin

    2017-03-01

    TA15 and Ti2AlNb alloys were joined by diffusion welding. The influence of holding time on morphology and mechanical properties of the joint was studied under two conditions of different bonding pressure and temperature. The interface structure was analyzed by BSE and EDS. The mechanical properties of joints were tested. The results show that the typical interfacial microstructure consists of lath α-phase (TA15 alloy)/flake α phase + α-interfacial phase + α2 phase/B2-rich phase/Ti2AlNb alloy. When bonding at 920 °C and 15 MPa with increasing holding time, the interface microstructure evolves into flake α phase and distributes as a basket-weave and the interfacial coarse spherical α phase distributes as a line. α2 phase and O phase disappear gradually while the content of the B2 phase increases. The tensile strength of the joints is 870, 892 and 903 MPa, for 120, 150 and 210 min holding time, respectively, while the elongation rises as well. When bonding at 940 °C and 10 MPa with increasing holding time, the interfacial area includes more Widmanstatten structure and B2 phase. The tensile strength of joints decreases from 921 to 908 MPa, while the elongation increases from 12 to 15.5%, for holding 120 and 210 min, respectively. The tendency of plastic fracture also increases with holding time for both temperature-pressure combinations.

  7. Investigation of the effect of coal particle sizes on the interfacial and rheological properties of coal-water slurry fuels: Final report, July 1, 1994-June 30, 1996

    SciTech Connect

    Kihm, K.D.

    1996-10-01

    The scope of the project is two fold: (1) examining particle size effect on interfacial properties of CWS fuels by measuring static and dynamic surface tension properties of specially prepared CWS samples containing different ranges of coal particle sizes, and (2) studying the effect of particle size on CWS atomization characteristics by measuring mean diameters of several different CWS sprays generated by sonic air blasting. The results show that both static and dynamic surface tensions decrease with increasing coal particle size and mean droplet diameter of CW-S sprays also decreases with increasing coal particle size. Based on the experimental evidence we conjecture that three different energies are competing in slurry atomization: (1) the internal capillary holding between particles and water, (2) the interfacial surface tensile energy at the slurry surface contacting air, and (3) the external air blast shear energy acting against the former two energies. The internal capillary holding force decreases with increasing particle size. This force is believed to play a major role in determining the effect of particle size on CWS atomization.

  8. On the ability of molecular dynamics simulation and continuum electrostatics to treat interfacial water molecules in protein-protein complexes

    PubMed Central

    Copie, Guillaume; Cleri, Fabrizio; Blossey, Ralf; Lensink, Marc F.

    2016-01-01

    Interfacial waters are increasingly appreciated as playing a key role in protein-protein interactions. We report on a study of the prediction of interfacial water positions by both Molecular Dynamics and explicit solvent-continuum electrostatics based on the Dipolar Poisson-Boltzmann Langevin (DPBL) model, for three test cases: (i) the barnase/barstar complex (ii) the complex between the DNase domain of colicin E2 and its cognate Im2 immunity protein and (iii) the highly unusual anti-freeze protein Maxi which contains a large number of waters in its interior. We characterize the waters at the interface and in the core of the Maxi protein by the statistics of correctly predicted positions with respect to crystallographic water positions in the PDB files as well as the dynamic measures of diffusion constants and position lifetimes. Our approach provides a methodology for the evaluation of predicted interfacial water positions through an investigation of water-mediated inter-chain contacts. While our results show satisfactory behaviour for molecular dynamics simulation, they also highlight the need for improvement of continuum methods. PMID:27905545

  9. Investigation of optical and interfacial properties of Ag/Ta{sub 2}O{sub 5} metal dielectric multilayer structure

    SciTech Connect

    Sarkar, P. Jena, S.; Tokas, R. B.; Thakur, S.; Sahoo, N. K.; Rao, K. D.; Misal, J. S.; Prathap, C.

    2015-06-24

    One-dimensional periodic metal-dielectric multilayer thin film structures consisting of Ag and Ta{sub 2}O{sub 5} alternating layers are deposited on glass substrate using RF magnetron sputtering technique. The spectral property of the multilayers has been investigated using spectrophotometry technique. The optical parameters such as refractive index, extinction coefficient, band gap etc., along with film thickness as well as the interfacial layer properties which influence these properties have been probed with spectroscopic ellipsometry technique. Atomic force microscopy has been employed to characterize morphological properties of this metal-dielectric multilayer.

  10. An evaluation of the interfacial bond properties between carbon phenolic and glass phenolic composites

    NASA Technical Reports Server (NTRS)

    Jordan, Kelvin; Clinton, Raymond; Jeelani, Shaik

    1989-01-01

    The effects of moisture and surface finish on the mechanical and physical properties of the interfacial bond between the carbon/phenolic (C/P) and glass/phenolic (G/P) composite materials are presented. Four flat panel laminates were fabricated using the C/P and G/P materials. Of the four laminates, one panel was fabricated in which the C/P and G/P materials were cured simultaneously. It was identified as the cocure. The remaining laminates were processed with an initial simultaneous cure of the three C/P billets. Two surface finishes, one on each half, were applied to the top surface. Prior to the application and cure of the G/P material to the machined surface of the three C/P panels, each was subjected to the specific environmental conditioning. Types of conditioning included: (1) nominal fabrication environment, (2) a prescribed drying cycle, and (3) a total immersion in water at 160 F. Physical property tests were performed on specimens removed from the C/P materials of each laminate for determination of the specific gravity, residual volatiles and and resin content. Comparisons of results with shuttle solid rocket motor (SRM) nozzle material specifications verified that the materials used in fabricating the laminates met acceptance criteria and were representative of SRM nozzle materials. Mechanical property tests were performed at room temperature on specimens removed from the G/P, the C/P and the interface between the two materials for each laminate. The double-notched shear strength test was used to determine the ultimate interlaminar shear strength. Results indicate no appreciable difference in the C/P material of the four laminates with the exception of the cocure laminate, where 20 percent reduction in the strength was observed. The most significant effect and the ultimate strength was significantly reduced in the wet material. No appreciable variation was noted between the surface finishes in the wet laminate.

  11. Heat-induced aggregation of thylakoid membranes affect their interfacial properties.

    PubMed

    Östbring, Karolina; Rayner, Marilyn; Albertsson, Per-Åke; Erlanson-Albertsson, Charlotte

    2015-04-01

    Many of our most popular lipid containing foods are in emulsion form. These foods are often highly palatable with high caloric density, that subsequently increases the risk of overconsumption and possibly lead to obesity. Regulating the lipid bioavailability of high-fat foods is one approach to prevent overconsumption. Thylakoids, the chloroplast membrane, creates a barrier around lipid droplets, which prolong lipolysis and increase satiety as demonstrated both in animal and human studies. However, a reduced lipase inhibiting capacity has been reported after heat treatment but the mechanism has not yet been fully established. The aim of this study was to investigate thylakoids' emulsifying properties post heat-treatment and possible links to alterations in lipase inhibiting capacity and chlorophyll degradation. Heat-treatment of thylakoids at either 60 °C, 75 °C or 90 °C for time interval ranging from 15 s to 4 min reduced ability to stabilise emulsions, having increased lipid droplets sizes, reduced emulsification capacity, and elevated surface load as consequence. Emulsifying properties were also found to display a linear relationship to both chlorophyll and lipase inhibiting capacity. The correlations support the hypothesis that heat-treatment induce chlorophyll degradation which promote aggregation within proteins inside the thylakoid membrane known to play a decisive role in interfacial processes. Therefore, heat-treatment of thylakoids affects both chlorophyll content, lipase inhibiting capacity and ability to stabilise the oil-water interface. Since the thylakoid's appetite reducing properties are a surface-related phenomenon, the results are useful to optimize the effect of thylakoids as an appetite reducing agent.

  12. Ultrasonic Spot and Torsion Welding of Aluminum to Titanium Alloys: Process, Properties and Interfacial Microstructure

    NASA Astrophysics Data System (ADS)

    Balle, Frank; Magin, Jens

    Hybrid lightweight structures shape the development of future vehicles in traffic engineering and the aerospace industry. For multi-material concepts made out of aluminum and titanium alloys, the ultrasonic welding technique is an alternative effective joining technology. The overlapped structures can be welded in the solid state, even without gas shielding. In this paper the conventional ultrasonic spot welding with longitudinal oscillation mode is compared to the recent ultrasonic torsion welding with a torsional mode at 20 kHz working frequency. For each technique the process parameters welding force, welding energy and oscillation amplitude were optimized for the hybrid joints using design of experiments. Relationships between the process parameters, mechanical properties and related welding zone should be understood. Central aspects of the research project are microscopic studies of the joining zone in cross section and extensive fracture surface analysis. Detailed electron microscopy and spectroscopy of the hybrid interface help to understand the interfacial formation during ultrasonic welding as well as to transfer the gained knowledge for further multi-metal joints.

  13. Interfacial and mechanical property analysis of waste printed circuit boards subject to thermal shock.

    PubMed

    Li, Jinhui; Duan, Huabo; Yu, Keli; Wang, Siting

    2010-02-01

    Waste printed circuit boards (PCBs) are the focal points for handling electric and electronic waste. In this paper, a thermal shock method was used to pretreat waste PCBs for the improvement of crushing performance. The influence of the thermal shock process on interfacial modification and mechanical property attenuation of PCB waste was studied. The appearance and layer spacing of the basal plane began to change slightly when the temperature reached 200 degrees C. By 250 degrees C, apparent bulging, cracking, and delamination were observed. However, pyrolysis of PCBs occurred when the temperature reached 275 degrees C, where PCBs were carbonized. The thermogravimetric analysis of PCB particles under vacuum showed that 270 degrees C was the starting point of pyrolysis. The tensile and impact strength of PCBs were reduced as shock temperature rose gradually, with a reduction by 2.6 and 16.5%, respectively, at 250 degrees C from its unheated strength. The PCBs that were heated to 250 degrees C achieved 100% liberation, increasing linearly from 13.6% for unheated PCBs through a single-level shear-crusher (2-mm mesh) and resulting in an obvious reduction of 9.5% (dB) in dust and noise at 250 degrees C. These parameters could be helpful for establishing the operational setup for industrial-scale facilities with the aim of achieving a compact process and a highly efficient recovery for waste PCBs compared with those of the traditional combination mechanical technologies.

  14. The control of stoichiometry in Epitaxial semiconductor structures. Interfacial Chemistry: Property relations. A workshop review

    NASA Technical Reports Server (NTRS)

    Bachmann, Klaus J.

    1995-01-01

    A workshop on the control of stoichiometry in epitaxial semiconductor structures was held on August 21-26, 1995 in the hotel Stutenhaus at Vesser in Germany. The secluded location of the workshop in the forest of Thuringia and its informal style stimulated extensive private discussions among the participants and promoted new contacts between young scientists from Eastern and Western Europe and the USA. Topics addressed by the presentations were interactions of precursors to heteroepitaxy and doping with the substrate surface, the control of interfacial properties under the conditions of heteroepitaxy for selected materials systems, methods of characterization of interfaces and native point defects in semiconductor heterostructures and an in depth evaluation of the present status of the control and characterization of the point defect chemistry for one specific semiconductor (ZnGeP2), including studies of both heterostructures and bulk single crystals. The selected examples of presentations and comments given here represent individual choices - made by the author to highlight major points of the discussions.

  15. Ripening during magnetite nanoparticle synthesis: Resulting interfacial defects and magnetic properties

    NASA Astrophysics Data System (ADS)

    Barker, Alex J.; Cage, Brant; Russek, Stephen; Stoldt, Conrad R.

    2005-09-01

    The structure and magnetic properties of magnetite (Fe3O4) nanoparticles synthesized by a solvothermal processing route are investigated. The nanoparticles are grown from the single organometallic precursor Fe(III) acetylacetonate in trioctylamine (TOA) solvent at 260 °C, with and without the addition of heptanoic acid (HA) as a stabilizing agent. From the temporal particle size distributions, x-ray-diffraction patterns, high-resolution transmission electron microscope tilt series experiments, and superconducting quantum interference device magnetometry, we demonstrate that HA, a strong Lewis acid stabilizing agent, slows growth processes during ripening thus reducing the formation of interfacial defects, which we observe in the TOA-only synthesis. Nanoparticles grown with HA remain single crystalline for long growth times (up to 24 h), show a focused particle size distribution for intermediate growth times (3 h), and possess a higher magnetic anisotropy (15.8×104 J/m3) than particles grown without the additional stabilizing agent. The reduced magnetic anisotropy value for the magnetite nanoparticles grown in TOA only (1.29×104 J/m3) is attributed to polycrystallinity induced by the uncontrolled ripening process. This work may have significance for contrast enhancement in magnetic resonance imaging.

  16. Effect of the environmental humidity on the bulk, interfacial and nanoconfined properties of an ionic liquid.

    PubMed

    Jurado, L Andres; Kim, Hojun; Rossi, Antonella; Arcifa, Andrea; Schuh, Jonathon K; Spencer, Nicholas D; Leal, Cecilia; Ewoldt, Randy H; Espinosa-Marzal, Rosa M

    2016-08-10

    With reference to our previous surface-force study on 1-hexyl-3-methylimidazolium ethylsulfate ([HMIM] EtSO4) using an extended surface forces apparatus, which showed an ordered structure within the nanoconfined dry ionic liquid (IL) between mica surfaces that extended up to ∼60 nm from the surface, this work focuses on the influence of the environmental humidity on the bulk, interfacial and nanoconfined structure of [HMIM] EtSO4. Infrared spectroscopy and rheometry reflect the changes in chemical and physical properties of the bulk IL due to the uptake of water when exposed to ambient humidity, while wide-angle X-ray scattering shows a mild swelling of the bulk nanostructure, and the AFM sharp tip reveals an additional surface layer at the mica-IL interface. When the water-containing [HMIM] EtSO4 is nanoconfined between two mica surfaces, no long-range order is detected, in contrast to the results obtained for the dry IL, which demonstrates that the presence of water can prevent the liquid-to-solid transformation of this IL. A combination of techniques and the calculated Bjerrum length indicate that water molecules weaken interionic electrostatic and hydrogen-bonding interactions, which lessens ion-ion correlations. Our work shows that the solid-like behavior of the nanoconfined IL strongly depends on the presence of absorbed water and hence, it has implications with regard to the correct interpretation of laboratory studies and their extension to real applications in lubrication.

  17. Magneto-ionic control of interfacial magnetism.

    PubMed

    Bauer, Uwe; Yao, Lide; Tan, Aik Jun; Agrawal, Parnika; Emori, Satoru; Tuller, Harry L; van Dijken, Sebastiaan; Beach, Geoffrey S D

    2015-02-01

    In metal/oxide heterostructures, rich chemical, electronic, magnetic and mechanical properties can emerge from interfacial chemistry and structure. The possibility to dynamically control interface characteristics with an electric field paves the way towards voltage control of these properties in solid-state devices. Here, we show that electrical switching of the interfacial oxidation state allows for voltage control of magnetic properties to an extent never before achieved through conventional magneto-electric coupling mechanisms. We directly observe in situ voltage-driven O(2-) migration in a Co/metal-oxide bilayer, which we use to toggle the interfacial magnetic anisotropy energy by >0.75 erg cm(-2) at just 2 V. We exploit the thermally activated nature of ion migration to markedly increase the switching efficiency and to demonstrate reversible patterning of magnetic properties through local activation of ionic migration. These results suggest a path towards voltage-programmable materials based on solid-state switching of interface oxygen chemistry.

  18. Magneto-ionic control of interfacial magnetism

    NASA Astrophysics Data System (ADS)

    Bauer, Uwe; Yao, Lide; Tan, Aik Jun; Agrawal, Parnika; Emori, Satoru; Tuller, Harry L.; van Dijken, Sebastiaan; Beach, Geoffrey S. D.

    2015-02-01

    In metal/oxide heterostructures, rich chemical, electronic, magnetic and mechanical properties can emerge from interfacial chemistry and structure. The possibility to dynamically control interface characteristics with an electric field paves the way towards voltage control of these properties in solid-state devices. Here, we show that electrical switching of the interfacial oxidation state allows for voltage control of magnetic properties to an extent never before achieved through conventional magneto-electric coupling mechanisms. We directly observe in situ voltage-driven O2- migration in a Co/metal-oxide bilayer, which we use to toggle the interfacial magnetic anisotropy energy by >0.75 erg cm-2 at just 2 V. We exploit the thermally activated nature of ion migration to markedly increase the switching efficiency and to demonstrate reversible patterning of magnetic properties through local activation of ionic migration. These results suggest a path towards voltage-programmable materials based on solid-state switching of interface oxygen chemistry.

  19. Mechanical property investigation of soft materials by cantilever-based optical interfacial force microscopy.

    PubMed

    Kim, Byung I; Boehm, Ryan D

    2013-01-01

    Cantilever-based optical interfacial force microscopy (COIFM) was applied to the investigation of the mechanical properties of soft materials to avoid the double-spring effect and snap-to-contact problem associated with atomic force microscopy (AFM). When a force was measured as a function of distance between an oxidized silicon probe and the surface of a soft hydrocarbon film, it increases nonlinearly in the lower force region below ∼10 nN, following the Herzian model with the elastic modulus of ∼50 MPa. Above ∼10 nN, it increases linearly with a small oscillatory sawtooth pattern with amplitude 1-2 nN. The pattern suggests the possible existence of the layered structure within the film. When its internal part of the film was exposed to the probe, the force depends on the distance linearly with an adhesive force of -20 nN. This linear dependence suggests that the adhesive internal material behaved like a linear spring with a spring constant of ∼1 N/m. Constant-force images taken in the repulsive and attractive contact regimes revealed additional features that were not observed in the images taken in the noncontact regime. At some locations, however, contrast inversions were observed between the two contact regimes while the average roughness remained constant. The result suggests that some embedded materials had spring constants different from those of the surrounding material. This study demonstrated that the COIFM is capable of imaging mechanical properties of local structures such as small impurities and domains at the nanometer scale, which is a formidable challenge with conventional AFM methods.

  20. Interfacial Structure, Thermodynamics, and Electrostatics of Aqueous Methanol Solutions via Molecular Dynamics Simulations Using Charge Equilibration Models

    PubMed Central

    Patel, Sandeep; Zhong, Yang; Bauer, Brad A.; Davis, Joseph E.

    2014-01-01

    We present results from molecular dynamics simulations of methanol-water solutions using charge equilibration force fields to explicitly account for non-additive electronic interaction contributions to the potential energy. We study solutions across the concentration range from 0.1 to 0.9 methanol mole fraction. At dilute concentrations, methanol density is enhanced at the liquid-vapor interface, consistent with previous molecular dynamics and experimental studies. Interfacial thickness exhibits a monotonic increase with increasing methanol mole fraction, while surface tensions display monotonic decrease with methanol concentration, in qualitative agreement with experimental data and previous molecular dynamics predictions using polarizable force fields. In terms of interfacial structure, in keeping with predictions of traditional force fields, there is a unique preferential orientation of methanol molecules at the interface. Moreover, there is a free energetic preference for methanol molecules at the interface as evidenced by potential of mean force calculations. The pmf calculations suggest an interfacial state with 0.8 kcal/mole stability relative to the bulk, again, in qualitative agreement with previous simulation and experimental studies. Interfacial potentials based on double integration of total charge density range from −610 mV to −330 mV over the dilute to concentrated regimes, respectively. The preponderance of methanol at the interface at all mole fractions gives rise to a dominant methanol contribution to the total interfacial potential. Interestingly, there is a transition of the water surface potential contribution from negative to positive upon the transition from methanol mole fraction of 0.1 to 0.2. The dipole and quadrupole contributions to the water component of the total interfacial potential are effectively of equal magnitude and opposite sign, thus canceling one another. We compute the in-plane component of the dielectric permittivity

  1. Influence of carbon nanotubes coatings onto carbon fiber by oxidative treatments combined with electrophoretic deposition on interfacial properties of carbon fiber composite

    NASA Astrophysics Data System (ADS)

    Deng, Chao; Jiang, Jianjun; Liu, Fa; Fang, Liangchao; Wang, Junbiao; Li, Dejia; Wu, Jianjun

    2015-12-01

    To improve the interfacial performance of carbon fiber (CF) and epoxy resin, carbon nanotubes (CNTs) coatings were utilized to achieve this purpose through coating onto CF by the treatment with hydrogen peroxide and concentrated nitric acid combined with electrophoretic deposition (EPD) process. The influence of electrophoretically deposited CNTs coatings on the surface properties of CFs were investigated by Fourier transform infrared spectrometer, atomic force microscopy, scanning electron microscopy and dynamic contact angle analysis. The results indicated that the deposition of carbon nanotubes introduced some polar groups to carbon fiber surfaces, enhanced surface roughness and changed surface morphologies of carbon fibers. Surface wettability of carbon fibers may be significantly improved by increasing surface free energy of the fibers due to the deposition of CNTs. The thickness and density of the coatings increases with the introduction of pretreatment of the CF during the EPD process. Short beam shear test was performed to examine the effect of carbon fiber functionalization on mechanical properties of the carbon fiber/epoxy resin composites. The interfacial adhesion of CNTs/CF reinforced epoxy composites showed obvious enhancement of interlaminar shear strength by 60.2% and scanning electron microscope photographs showed that the failure mode of composites was changed after the carbon fibers were coated with CNTs.

  2. Functionalization enhancement on interfacial shear strength between graphene and polyethylene

    NASA Astrophysics Data System (ADS)

    Jin, Yikuang; Duan, Fangli; Mu, Xiaojing

    2016-11-01

    Pull-out processes were simulated to investigate the interfacial mechanical properties between the functionalized graphene sheet (FGS) and polyethylene (PE) matrix by using molecular dynamics simulation with ReaxFF reactive force field. The interfacial structure of polymer and the interfacial interaction in the equilibrium FGS/PE systems were also analyzed to reveal the enhancement mechanism of interfacial shear strength. We observed the insertion of functional groups into polymer layer in the equilibrium FGS/PE systems. During the pull-out process, some interfacial chains were attached on the FGS and pulled out from the polymer matrix. The behavior of these pulled out chains was further analyzed to clarify the different traction action of functional groups applied on them. The results show that the traction effect of functional groups on the pulled-out chains is agreement with their enhancement influence on the interfacial shear strength of the FGS/PE systems. They both are basically dominated by the size of functional groups, suggesting the enhancement mechanism of mechanical interlocking. However, interfacial binding strength also exhibits an obvious influence on the interfacial shear properties of the hybrid system. Our simulation show that geometric constrains at the interface is the principal contributor to the enhancement of interfacial shear strength in the FGS/PE systems, which could be further strengthened by the wrinkled morphology of graphene in experiments.

  3. Dynamic properties of ceramic materials

    SciTech Connect

    Grady, D.E.; Wise, J.L.

    1993-09-01

    Controlled impact methods have been employed to obtain dynamic response properties of armor materials. Experimental data have been obtained for high-strength ceramics. Continued analysis of time-resolved velocity interferometer measurements has produced systematic material-property data for Hugoniot and release response, initial and post-yield strength, pressure-induced phase transformation, and dynamic fracture strength. A new technique has been developed to measure hydrodynamic properties of ceramic through shock-wave experiments on metal-ceramic composites and data obtained for silicon carbide. Additional data on several titanium diboride ceramics and high-quality aluminum oxide ceramic have been acquired, and issues regarding the influence of microstructure on dynamic properties have emerged. Comparison of dynamic (Hugoniot elastic limit) strength and indentation hardness data has been performed and important correlations revealed. Innovative impact experiments on confined and unconfined alumina rods using axial and transverse VISAR diagnostics have been demonstrated which permit acquisition of multiaxial dynamic response data. Dynamic failure properties of a high-density aluminosilicate glass, similar in composition to the intergranular glassy phase of some aluminas, have been investigated with regard to yield, spall, and failure-wave propagation.

  4. Probing the nanostructure, interfacial interaction, and dynamics of chitosan-based nanoparticles by multiscale solid-state NMR.

    PubMed

    Wang, Fenfen; Zhang, Rongchun; Wu, Qiang; Chen, Tiehong; Sun, Pingchuan; Shi, An-Chang

    2014-12-10

    Chitosan-based nanoparticles (NPs) are widely used in drug and gene delivery, therapy, and medical imaging, but a molecular-level understanding of the internal morphology and nanostructure size, interface, and dynamics, which is critical for building fundamental knowledge for the precise design and efficient biological application of the NPs, remains a great challenge. Therefore, the availability of a multiscale (0.1-100 nm) and nondestructive analytical technique for examining such NPs is of great importance for nanotechnology. Herein, we present a new multiscale solid-state NMR approach to achieve this goal for the investigation of chitosan-poly(N-3-acrylamidophenylboronic acid) NPs. First, a recently developed (13)C multiple cross-polarization magic-angle spinning (MAS) method enabled fast quantitative determination of the NPs' composition and detection of conformational changes in chitosan. Then, using an improved (1)H spin-diffusion method with (13)C detection and theoretical simulations, the internal morphology and nanostructure size were quantitatively determined. The interfacial coordinated interaction between chitosan and phenylboronic acid was revealed by one-dimensional MAS and two-dimensional (2D) triple-quantum MAS (11)B NMR. Finally, dynamic-editing (13)C MAS and 2D (13)C-(1)H wide-line separation experiments provided details regarding the componential dynamics of the NPs in the solid and swollen states. On the basis of these NMR results, a model of the unique nanostructure, interfacial interaction, and componential dynamics of the NPs was proposed.

  5. Relating foam and interfacial rheological properties of β-lactoglobulin solutions.

    PubMed

    Lexis, M; Willenbacher, N

    2014-12-28

    We have determined bulk rheology of β-lactoglobulin (BLG) foams and surface viscoelasticity of corresponding protein solutions by varying pH as well as type, valency and concentration of the added salt in a wide range. Foam rheology was characterized by the storage modulus G0, the apparent yield stress τy, and the critical strain γc,foam defining the cessation of the linear viscoelastic response. These quantities were determined at gas volume fractions ϕ between 82% and 96%. Surface viscoelasticity was characterized in shear and dilation, corresponding shear and dilational moduli G, E' as well as the critical stress τc,surface and strain γc,surface marking the onset of non-linear response in oscillatory surface shear experiments were determined at fixed frequency. Beyond the widely accepted assumption that G0 and τy are solely determined by the Laplace pressure within the droplets and the gas volume fraction we have found that both quantities strongly depend on corresponding interfacial properties. G0 increases linearly with G and even stronger with E', τy varies proportional to τc,surface and γc,foam scales linearly with γc,surface. Furthermore, deviations from these simple scaling laws with significantly higher reduced G0 and τy values are observed only for foams at pH 5 and when a trivalent salt was added. Then also the dependence of these quantities on ϕ is unusually weak and we attribute these findings to protein aggregation and structure formation across the lamellae than the dominating bulk rheology.

  6. Modulation of MscL activity in droplet interface bilayers through tailored interfacial mechanical properties

    NASA Astrophysics Data System (ADS)

    Najem, Joseph; Freeman, Eric; Sukharev, Sergei; Leo, Donald

    2015-03-01

    MscL, a large-conductance mechanosensitive channel, is an osmolyte release valve that aids bacteria in surviving hypo-osmotic shocks. The large scale of its tension-driven opening transition makes it a strong candidate to serve as a transducer in stimuli-responsive biomolecular materials. In the previous work, a V23T mutant of MscL produced a reliable activation in a droplet interface bilayer (DIB) with applied axial droplet compression. Near the maximal compression, the aqueous droplets deform and the resulting increase in surface area leads to an increase in tension in the water-lipid-oil interface. This increase in tension is the product of the relative change in the droplet surface area and the elastic modulus of the DPhPC monolayer (120 mN/m). Here, we study the interfacial properties of the droplets as a way for modulating the activity of the embedded MscL channels. This is accomplished through varying mixtures of diphytanoyl phospholipids. The results show that gating probability of MscL in DIBs increases when lipids with a higher elastic modulus are used or when cholesterol is added to the monolayer. Moreover, an intrinsic electrical bias inside the lipid membrane is created when having DPhPC lipids with higher dipole in one droplet and DOPhPC characterized with lower dipole, in the other. We would like to acknowledge the financial support provided by the Air Force Office of Scientific Research Basic Research Initiative Grant FA9550-12-1-0464.

  7. Improved interfacial and electrical properties of Ge MOS capacitor by using TaON/LaON dual passivation interlayer

    NASA Astrophysics Data System (ADS)

    Cheng, Z. X.; Xu, J. P.; Liu, L.; Huang, Y.; Lai, P. T.; Tang, W. M.

    2016-07-01

    The effects of TaON/LaON dual passivation interlayer on the interfacial and electrical properties of Ge metal-oxide-semiconductor (MOS) capacitor with HfO2 gate dielectric are investigated. As compared to its counterpart with only LaON as passivation interlayer, the formation of HfGeOx and LaHfOx, which would degrade the interfacial quality, is effectively suppressed due to the strong blocking role of the TaON barrier layer against Hf diffusion. As a result, excellent interfacial and electrical properties are achieved for the Ge MOS device with the TaON/LaON dual passivation interlayer: high k value (20.9), low interface-state density (5.32 × 1011 cm-2 eV-1) and oxide-charge density (-3.90 × 1012 cm-2), low gate leakage current density (1.77 × 10-4 A/cm2 at Vg = Vfb + 1 V), and high reliability under high-field stress.

  8. Focusing on charge-surface interfacial effects to enhance the laser properties of dye-doped nanoparticles

    NASA Astrophysics Data System (ADS)

    Cerdán, Luis; Gartzia-Rivero, Leire; Enciso, Eduardo; Bañuelos, Jorge; López Arbeloa, Iñigo; Costela, Angel; García-Moreno, Inmaculada

    2014-01-01

    The synthesis of nanoparticles (NPs) for which only a single property is modified in a controlled manner is a challenge due to the fact that several physicochemical parameters are entangled. This letter assesses, from both experimental and theoretical points of view, the critical dependence on the charged-surface interfacial effect of the laser behavior in photonic nanomaterials based on dye-doped latexes without interference from other physicochemical parameters. When the dye and the NPs have similar charge nature, strong electrostatic repulsion prevents the dye molecules from being directly adsorbed in the surface and maintains the dye homogeneously distributed inside the NP, thus reducing deleterious interfacial effects. The highly homogeneous inner morphology leads to at least two-fold laser behavior enhancement of Rh6G in cationic NPs as compared with their anionic counterparts, and at least three-fold enhancement over Rh6G behavior in water solution.

  9. Effects of temperature and alkali concentration on the dynamic interfacial tension between heavy oil and alkaline solutions

    SciTech Connect

    Chiwetelu, C.I.; Neale, G.H.; Hornof, V. ); George, A.E. )

    1992-01-01

    This paper deals with the screening of a number of alkaline reagents for potential application in the waterflooding of heavy oil reservoirs at moderate temperatures. Sodium hydroxide, sodium metasilicate and sodium orthosilicate were all screened in accordance with a novel methodology that is based on physical and interfacial property measurements for selecting the most appropriate alkali for a target crude. The experimental oil was a Saskatchewan crude with an acid number of 1.88 mg KOH/g oil and a viscosity of 475 mPa.s at 25{degrees} C. The interfacial tension between this oil and distilled water was measured at various temperatures ranging from 25{degrees} C to 75{degrees} C. These tension values were relatively unaffected by changes in temperature as well as by the contact time between the two phases. However, the viscosity of the oil decreased by 87% when the temperature was raised from 35{degrees} C to 75{degrees} C. The addition of small quantities of the alkaline reagents (up to a maximum concentration of 500 mM in salt-free water) resulted in significant reductions in the interfacial tension.

  10. Surface and interfacial effect of filler particle on electrical properties of polyvinyledene fluoride/nickel composites

    NASA Astrophysics Data System (ADS)

    Panda, Maheswar; Srinivas, V.; Thakur, A. K.

    2008-12-01

    The effect of processing conditions and filler particle size/surface area on the dielectric behavior of polyvinyledene fluoride/nickel composites is reported. Large enhancement of low frequency dielectric constant with reduction in metal particle size in a metal-polymer composite is observed. Enhancement in the dielectric constant has been attributed to increase in interfacial area and consequent interfacial polarization with reduction in metal particle size. The increased interparticle contacts from the nearest neighbors result in enhanced tunneling probability leading to lowering of percolation threshold for nanosized nickel/polyvinyledene fluoride composites as compared to micron nickel/polyvinyledene fluoride composites.

  11. Spin dynamics induced by ultrafast heating with ferromagnetic/antiferromagnetic interfacial exchange in perpendicularly magnetized hard/soft bilayers

    SciTech Connect

    Ma, Q. L. E-mail: mizukami@wpi-aimr.tohoku.ac.jp; Miyazaki, T.; Mizukami, S. E-mail: mizukami@wpi-aimr.tohoku.ac.jp; Iihama, S.; Zhang, X. M.

    2015-11-30

    The laser-induced spin dynamics of FeCo in perpendicularly magnetized L1{sub 0}-MnGa/FeCo bilayers with ferromagnetic and antiferromagnetic interfacial exchange coupling (IEC) are examined using the time-resolved magneto-optical Kerr effect. We found a precessional phase reversal of the FeCo layer as the IEC changes from ferromagnetic to antiferromagnetic. Moreover, a precession-suspension window was observed when the magnetic field was applied in a certain direction for the bilayer with ferromagnetic IEC. Our observations reveal that the spin dynamics modulation is strongly dependent on the IEC type within the Landau-Lifshitz-Gilbert depiction. The IEC dependence of the precessional phase and amplitude suggests the interesting method for magnetization dynamics modulation.

  12. Spin dynamics induced by ultrafast heating with ferromagnetic/antiferromagnetic interfacial exchange in perpendicularly magnetized hard/soft bilayers

    NASA Astrophysics Data System (ADS)

    Ma, Q. L.; Iihama, S.; Zhang, X. M.; Miyazaki, T.; Mizukami, S.

    2015-11-01

    The laser-induced spin dynamics of FeCo in perpendicularly magnetized L10-MnGa/FeCo bilayers with ferromagnetic and antiferromagnetic interfacial exchange coupling (IEC) are examined using the time-resolved magneto-optical Kerr effect. We found a precessional phase reversal of the FeCo layer as the IEC changes from ferromagnetic to antiferromagnetic. Moreover, a precession-suspension window was observed when the magnetic field was applied in a certain direction for the bilayer with ferromagnetic IEC. Our observations reveal that the spin dynamics modulation is strongly dependent on the IEC type within the Landau-Lifshitz-Gilbert depiction. The IEC dependence of the precessional phase and amplitude suggests the interesting method for magnetization dynamics modulation.

  13. The influence of surface properties on carbon fiber/epoxy matrix interfacial adhesion

    SciTech Connect

    Zhuang, H.; Wightman, J.P.

    1996-12-31

    In recent years, as composites become increasingly sophisticated to meet ever-increasing performance requirements, it has become more important to control the interaction between the reinforcing fibers and matrix materials. The major challenge here is the lack of fundamental understanding and knowledge about the reinforcement/matrix system which contribute to the establishment of the interphase. It has been recognized that the state of the fiber surface substantially effects the quality of interfacial adhesion. However, basic and specific correlation is still incomplete. The possible mechanisms by which the fiber surface parameters contribute to the constitution of the fiber/matrix interface include the interfacial chemical and physical interactions caused by fiber surface functionality and surface energy, the mechanical interlocking due to fiber surface irregularity, and, the interfacial wetting based on fiber surface energy. It was the objective of this work to explore the effects of physical and chemical aspects of fiber surfaces on the durability of interfacial adhesion in carbon fiber reinforced composites.

  14. Dynamic properties of force fields

    NASA Astrophysics Data System (ADS)

    Vitalini, F.; Mey, A. S. J. S.; Noé, F.; Keller, B. G.

    2015-02-01

    Molecular-dynamics simulations are increasingly used to study dynamic properties of biological systems. With this development, the ability of force fields to successfully predict relaxation timescales and the associated conformational exchange processes moves into focus. We assess to what extent the dynamic properties of model peptides (Ac-A-NHMe, Ac-V-NHMe, AVAVA, A10) differ when simulated with different force fields (AMBER ff99SB-ILDN, AMBER ff03, OPLS-AA/L, CHARMM27, and GROMOS43a1). The dynamic properties are extracted using Markov state models. For single-residue models (Ac-A-NHMe, Ac-V-NHMe), the slow conformational exchange processes are similar in all force fields, but the associated relaxation timescales differ by up to an order of magnitude. For the peptide systems, not only the relaxation timescales, but also the conformational exchange processes differ considerably across force fields. This finding calls the significance of dynamic interpretations of molecular-dynamics simulations into question.

  15. Effects of surface treating methods of high-strength carbon fibers on interfacial properties of epoxy resin matrix composite

    NASA Astrophysics Data System (ADS)

    Ma, Quansheng; Gu, Yizhuo; Li, Min; Wang, Shaokai; Zhang, Zuoguang

    2016-08-01

    This paper aims to study the effects of surface treating methods, including electrolysis of anodic oxidation, sizing and heat treatment at 200 °C, on physical and chemical properties of T700 grade high-strength carbon fiber GQ4522. The fiber surface roughness, surface energy and chemical properties were analyzed for different treated carbon fibers, using atom force microscopy, contact angle, Fourier transformed infrared and X-ray photoelectron spectroscopy, respectively. The results show that the adopted surface treating methods significantly affect surface roughness, surface energy and active chemical groups of the studied carbon fibers. Electrolysis and sizing can increase the roughness, surface energy and chemical groups on surface, while heat treatment leads to decreases in surface energy and chemical groups due to chemical reaction of sizing. Then, unidirectional epoxy 5228 matrix composite laminates were prepared using different treated GQ4522 fibers, and interlaminar shear strength and flexural property were measured. It is revealed that the composite using electrolysis and sizing-fiber has the strongest interfacial bonding strength, indicating the important roles of the two treating processes on interfacial adhesion. Moreover, the composite using heat-treating fiber has lower mechanical properties, which is attributed to the decrease of chemical bonding between fiber surface and matrix after high temperature treatment of fiber.

  16. Mechanical and interfacial properties of poly(vinyl chloride) based composites reinforced by cassava stillage residue with different surface treatments

    NASA Astrophysics Data System (ADS)

    Zhang, Yanjuan; Gan, Tao; Li, Qian; Su, Jianmei; Lin, Ye; Wei, Yongzuo; Huang, Zuqiang; Yang, Mei

    2014-09-01

    Cassava stillage residue (CSR), a kind of agro-industrial plant fiber, was modified by coupling agent (CA), mechanical activation (MA), and MA-assisted CA (MACA) surface treatments, respectively. The untreated and different surface treated CSRs were used to prepare plant fibers/polymer composites (PFPC) with poly(vinyl chloride) (PVC) as polymer matrix, and the properties of these CSR/PVC composites were compared. Surface treated CSR/PVC composites possessed better mechanical properties, water resistance and dimensional stability compared with the untreated CSR/PVC composite, attributing to the improvement of interfacial properties between CSR and PVC matrix. MACA-treated CSR was the best reinforcement among four types of CSRs (untreated, MA-treated, CA-treated, and MACA-treated CSRs) because MACA treatment led to the significant improvement of dispersion, interfacial adhesion and compatibility between CSR and PVC. MACA treatment could be considered as an effective and green method for enhancing reinforcement efficiency of plant fibers and the properties of PFPC.

  17. Interfacial water on crystalline silica: A comparative molecular dynamics simulation study

    SciTech Connect

    Ho, Tuan A.; Argyris, D.; Cole, David; Striolo, Alberto

    2011-01-01

    All-atom molecular dynamics simulations were conducted to study the dynamics of aqueous electrolyte solutions confined in slit-shaped silica nanopores of various degrees of protonation. Five degrees of protonation were prepared by randomly removing surface hydrogen atoms from fully protonated crystalline silica surfaces. Aqueous electrolyte solutions containing NaCl or CsCl salt were simulated at ambient conditions. In all cases, the ionic concentration was 1 M. The results were quantified in terms of atomic density distributions within the pores, and the self-diffusion coefficient along the direction parallel to the pore surface. We found evidence for ion-specific properties that depend on ion surface, water ion, and only in some cases ion ion correlations. The degree of protonation strongly affects the structure, distribution, and the dynamic behavior of confined water and electrolytes. Cl ions adsorb on the surface at large degrees of protonation, and their behavior does not depend significantly on the cation type (either Na+ or Cs+ ions are present in the systems considered). The cations show significant ion-specific behavior. Na+ ions occupy different positions within the pore as the degree of protonation changes, while Cs+ ions mainly remain near the pore center at all conditions considered. For a given degree of protonation, the planar self-diffusion coefficient of Cs+ is always greater than that of Na+ ions. The results are useful for better understanding transport under confinement, including brine behavior in the subsurface, with important applications such as environmental remediation.

  18. Mass properties measurement system dynamics

    NASA Technical Reports Server (NTRS)

    Doty, Keith L.

    1993-01-01

    The MPMS mechanism possess two revolute degrees-of-freedom and allows the user to measure the mass, center of gravity, and the inertia tensor of an unknown mass. The dynamics of the Mass Properties Measurement System (MPMS) from the Lagrangian approach to illustrate the dependency of the motion on the unknown parameters.

  19. Experimental studies on the surface and interfacial properties of polysiloxanes and their interaction with blood proteins

    NASA Astrophysics Data System (ADS)

    Stuart, James Oliver

    1998-12-01

    The research in this thesis is concerned with the surface and interfacial properties of polysiloxanes and their interaction with blood proteins, particularly fibrinogen. Polysiloxane properties at the polymer/air interface were investigated using secondary ion mass spectrometry (SIMS) and contact angle measurements. Polysiloxane properties at the polymer/water interface were studied using a Langmuir film balance. Interaction with blood proteins was investigated by SIMS and by aggregation studies of polysiloxanes emulsified in the presence of various blood components, namely serum, plasma, and fibrinogen solution upon exposure to the enzyme thrombin. Poly(dimethylsiloxane) (PDMS), poly(phenylmethylsiloxane) (PPMS), and poly(trifluoropropylmethylsiloxane) (PTFPMS) homopolymers and diblock copolymers thereof were studied using SIMS and contact angle measurements. Also studied were a newly synthesized series of random copolymers of poly(methyl(methyl undecanoate)siloxane)-co-poly(dimethylsiloxane) (PMMUS). Key findings include the resolution of discrepancies in SIMS mass fragment assignments in PDMS and establishment of mass peak assignments for PPMS, PTFPMS, and PMMUS. Also, it was shown by SIMS that complete surface saturation of the siloxane components of solution casts films of PDMS/PS and PTFPMS/PS diblock copolymers and blends with PS was achieved at siloxane concentrations as low as 2.0 percent by weight. On the other hand, PPMS/PS diblock copolymers show signature peaks of both polymers at siloxane concentrations as high as 51 percent by weight. All results correspond well with contact angle measurements on the same systems. Finally, the detection of trimethylsilyl end-groups was determined through systemic variation of chain termini and polymer molecular weight. The monolayer behavior of the PMMUS copolymer series of the siloxanes containing cholesteryl ester side-groups was examined using a langmuir film balance. The isotherms of the PMMUS polymers showed

  20. Noncontact single-pulse optical method to measure interfacial properties in intact systems.

    PubMed

    Clark, David C; Kim, Myung K

    2012-12-15

    We introduce a noncontact purely optical approach to measuring the localized surface properties of an interface within a system using a single optical pressure pulse and a time-resolved digital holographic quantitative phase-imaging technique to track the propagating nanometric capillary disturbance. We demonstrate the proposed method's ability to measure the surface energy of deionized water, methanol, and chemical monolayers formed by surfactants with good agreement to published values. The development of this technique boasts immediate application to static and dynamic systems and near-future applications for living biological cell membranes.

  1. Fabrication of interfacial functionalized porous polymer monolith and its adsorption properties of copper ions.

    PubMed

    Han, Jiaxi; Du, Zhongjie; Zou, Wei; Li, Hangquan; Zhang, Chen

    2014-07-15

    The interfacial functionalized poly (glycidyl methacrylate) (PGMA) porous monolith was fabricated and applied as a novel porous adsorbent for copper ions (Cu(2+)). PGMA porous material with highly interconnected pore network was prepared by concentrated emulsion polymerization template. Then polyacrylic acid (PAA) was grafted onto the interface of the porous monolith by the reaction between the epoxy group on PGMA and a carboxyl group on PAA. Finally, the porous monolith was interfacial functionalized by rich amount of carboxyl groups and could adsorb copper ions effectively. The chemical structure and porous morphology of the porous monolith were measured by Fourier transform infrared spectroscopy and scanning electron microscopy. Moreover, the effects of pore size distribution, pH value, co-existing ions, contacting time, and initial concentrations of copper ions on the adsorption capacity of the porous adsorbents were studied.

  2. Interfacial structure and electrical properties of transparent conducting ZnO thin films on polymer substrates.

    PubMed

    Lim, Young Soo; Kim, Dae Wook; Kang, Jong-Ho; Seo, Seul Gi; Kim, Bo Bae; Choi, Hyoung-Seuk; Seo, Won-Seon; Cho, Yong Soo; Park, Hyung-Ho

    2013-08-01

    The effects of polymer substrates on the interfacial structure and the thermal stability of Ga-doped ZnO (GZO) thin films were investigated. The GZO thin films were deposited on polyethylene terephthalate (PET) and polyethylene naphthalate (PEN) substrates by rf-magnetron sputtering at room temperature, and thermal stability tests of the GZO thin films on the polymer substrates were performed at 150°C up to 8 h in air. Electrical and structural characterizations of the GZO thin films on the PET and the PEN substrates were carried out, and the origins of the stable interfacial structure and the improved thermal stability of the GZO thin film on the PEN substrate were discussed.

  3. Influence of interfacial oxide on the optical properties of single layer CdTe/CdS quantum dots in porous silicon scaffolds

    SciTech Connect

    Gaur, Girija; Fleetwood, Daniel M.; Weller, Robert A.; Reed, Robert A.; Weiss, Sharon M.; Koktysh, Dmitry S.

    2015-08-10

    Using a combination of continuous wave and time-resolved spectroscopy, we study the effects of interfacial conditions on the radiative lifetimes and photoluminescence intensities of sub-monolayer colloidal CdTe/CdS quantum dots (QDs) embedded in a three-dimensional porous silicon (PSi) scaffold. The PSi matrix was thermally oxidized under different conditions to change the interfacial oxide thickness. QDs embedded in a PSi matrix with ∼0.4 nm of interfacial oxide exhibited reduced photoluminescence intensity and nearly five times shorter radiative lifetimes (∼16 ns) compared to QDs immobilized within completely oxidized, porous silica (PSiO{sub 2}) frameworks (∼78 ns). The exponential dependence of QD lifetime on interfacial oxide thickness in the PSi scaffolds suggests charge transfer plays an important role in the exciton dynamics.

  4. Thermodynamic properties of gold-water nanofluids using molecular dynamics

    NASA Astrophysics Data System (ADS)

    Puliti, Gianluca; Paolucci, Samuel; Sen, Mihir

    2012-12-01

    The physical behavior of a nanofluids is still not fully understood. This work focuses on the study and understanding of equilibrium thermodynamic properties of several gold-water nanofluids using molecular dynamics simulations. Three different systems are considered, where gold nanoparticles with diameters of 2.6, 5.8, and 6.6 nm are suspended in water for effective nanoparticle volume fractions of 1, 10, and 15 %, respectively. Novelties of this study are in the use of accurate force fields for modeling the inter- and intramolecular interactions of the components, and providing comprehensive thermodynamic properties of the nanofluids. The results are validated with the pure fluid and solid properties. Results indicate that the thermodynamics of the system does not behave as an ideal mixture, due to a combination of several factors such as liquid layering, anisotropicity, and other solid-liquid interfacial effects.

  5. Further evidence that interfacial water is the main "driving force" of protein dynamics: a neutron scattering study on perdeuterated C-phycocyanin.

    PubMed

    Combet, Sophie; Zanotti, Jean-Marc

    2012-04-14

    The fundamental role of hydration water (also called interfacial water) is widely recognized in protein flexibility, especially in the existence of the so-called protein "dynamical transition" at around 220 K. In the present study, we take advantage of perdeuterated C-phycocyanin (CPC) and elastic incoherent neutron scattering (EINS) to distinguish between protein dynamics and interfacial water dynamics. Powders of hydrogenated (hCPC) and perdeuterated (dCPC) CPC protein have been hydrated, respectively, with D(2)O or H(2)O and measured by EINS to separately probe protein dynamics (hCPC/D(2)O) and water dynamics (dCPC/H(2)O) at different time- and length-scales. We find that "fast" (<20 ps) local mean-square displacements (MSD) of both protein and interfacial water coincide all along the temperature range, with the same dynamical transition temperature at ~220 K. On higher resolution (<400 ps), two different types of motions can be separated: (i) localized motions with the same amplitude for CPC and hydration water and two transitions at ~170 and ~240 K for both; (ii) large scale fluctuations exhibiting for both water molecules and CPC protein a single transition at ~240 K, with a significantly higher amplitude for the interfacial water than for CPC. Moreover, by comparing these motions with bulk water MSD measured under the same conditions, we show no coupling between bulk water dynamics and protein dynamics all along the temperature range. These results show that interfacial water is the main "driving force" governing both local and large scale motions in proteins.

  6. Fluorescence depolarization and contact angle investigation of dynamic and static interfacial tension of liquid crystal display materials.

    PubMed

    Quintella, Cristina M; Lima, Angelo M V; Gonçalves, Cristiane C; Watanabe, Yuji N; Mammana, Alaide P; Schreiner, Marcos A; Pepe, Iuri; Pizzo, Angela A

    2003-06-01

    Interfacial interactions control two processes empirically known to be critical for molecular anchoring in twisted nematic liquid crystal displays technology (TN-LCDs): surface treatment and filling procedure. Static and dynamical interfacial tensions (Gamma(SL)) between liquids and several substrates with similar roughness were observed respectively by contact angle (theta(c)) of sessile drops and by fluorescence depolarization of thin liquid films flowing at high velocity. Gamma(SL) decreased when glass was coated with tin dioxide and increased with polyvinyl alcohol (PVA) deposition. Drops were circular for all substrates except rubbed PVA, where they flowed spontaneously along the rubbing direction, reaching an oblong form that had theta(c) parallel and perpendicular to the rubbing direction respectively greater and smaller than theta(c) for non-rubbed PVA. This is attributed to polar group alignment generating an asymmetric Gamma(SL) distribution with nanometric preferential direction, inducing a capillary-like flow. Polarization and anisotropy maps for high-velocity flow parallel to the PVA rubbing direction showed an increase in the net alignment of molecular domains and a widening of the region where it occurred. This is attributed to preferential anchoring in the downstream direction, instead of in several directions, as for non-rubbed PVA. This explains why filling direction is crucial for TN-LCDs homogeneous behavior.

  7. Modification of soy protein hydrolysates by Maillard reaction: Effects of carbohydrate chain length on structural and interfacial properties.

    PubMed

    Li, Weiwei; Zhao, Haibo; He, Zhiyong; Zeng, Maomao; Qin, Fang; Chen, Jie

    2016-02-01

    This study investigated the effects of carbohydrate chain length on the structural and interfacial properties of the Maillard reaction conjugates of soy protein hydrolysates (Mw>30 kDa). The covalent attachment of sugars to soy peptides was confirmed by amino acid analysis and examination of the Fourier-transform infrared spectra. The results suggested that the emulsion stability of the conjugates increased as the length of the carbohydrate chains increased. The surface activity measurement revealed that the soy peptide-dextran conjugates were closely packed and that each molecule occupied a small area of the interface. It was further confirmed that the soy peptide-dextran conjugates formed a thick adsorbed layer at the oil-water interface, as observed in the confocal laser scanning micrographs. The interfacial layer of soy peptides was rheologically complex with broad linear viscoelastic region and strong elastic modulus, and the soy peptide-dextran conjugates might form multilayer adsorption at the interface. This study suggested that the improved surface properties of the soy peptide-dextran conjugates were a result of the strong membrane formed by the closely packed molecular and multilayer adsorption at the interface, which provided steric hindrance to flocculation.

  8. Investigating the use of coupling agents to improve the interfacial properties between a resorbable phosphate glass and polylactic acid matrix.

    PubMed

    Hasan, Muhammad Sami; Ahmed, Ifty; Parsons, Andrew J; Rudd, Chris D; Walker, Gavin S; Scotchford, Colin A

    2013-09-01

    Eight different chemicals were investigated as potential candidate coupling agents for phosphate glass fibre reinforced polylactic acid composites. Evidence of reaction of the coupling agents with phosphate glass and their effect on surface wettability and glass degradation were studied along with their principle role of improving the interface between glass reinforcement and polymer matrix. It was found that, with an optimal amount of coupling agent on the surface of the glass/polymer, interfacial shear strength improved by a factor of 5. Evidence of covalent bonding between agent and glass was found for three of the coupling agents investigated, namely: 3-aminopropyltriethoxysilane; etidronic acid and hexamethylene diisocyanate. These three coupling agents also improved the interfacial shear strength and increased the hydrophobicity of the glass surface. It is expected that this would provide an improvement in the macroscopic properties of full-scale composites fabricated from the same materials which may also help to retain these properties for the desired length of time by retarding the breakdown of the fibre/matrix interface within these composites.

  9. Effects of interfacial interaction on the properties of poly(vinyl chloride)/styrene-butadiene rubber blends

    NASA Astrophysics Data System (ADS)

    Zhu, Shuihan

    PVC/SBR blends---new thermoplastic elastomer material---were developed. They have potential applications due to low costs and low-temperature elasticity. A unique compatibilization method was employed to enhance the mechanical properties of the materials a compatibilizer miscible with one of the blend components can react chemically with the other component(s). Improvements in tensile and impact behavior were observed as a result of the compatibilization. A novel characterization technique to study the interface of PVC/SBR blends was developed. This technique involves the observation of the unstained sample under electron beam irradiation by a transmission electron microscope (TEM). An enrichment of rubber at the interface between PVC and SBR was detected in the compatiblized PVC/SBR blends. Magnetic relaxation measurements show that the rubber concentration in the proximity of PVC increases with the degree of covulcanization between NBR and SBR. The interface development and the rheological effect during processing were investigated. The interfacial concentration profile and the interfacial thickness were obtained by grayscale measurements on TEM micrographs, evaluation of SIMS images, and measurements of micromechanical properties.

  10. Influence of oxidation temperature on the interfacial properties of n-type 4H-SiC MOS capacitors

    NASA Astrophysics Data System (ADS)

    Jia, Yifan; Lv, Hongliang; Song, Qingwen; Tang, Xiaoyan; Xiao, Li; Wang, Liangyong; Tang, Guangming; Zhang, Yimen; Zhang, Yuming

    2017-03-01

    The effect of oxidation temperature on interfacial properties of n-type 4H-SiC metal-oxide-semiconductor capacitors has been systematically investigated. Thermal dry oxidation process with three different oxidation temperatures 1200 °C, 1300 °C and 1350 °C were employed to grow SiO2 dielectric, following by the standard post-oxidation annealing (POA) in NO ambience at 1175 °C for 2 h. The root mean square (RMS) roughness measured by Atomic Force Microscopy for the thermally grown SiO2 before POA process is reduced with increasing the oxidation temperature, obtaining an atomically flat surface with a RMS of 0.157 nm from the sample oxidized at 1350 °C. Several kinds of electrical measurements were used to evaluate the densities of near interface traps and effective fixed dielectric charge for the samples, exhibiting a trend reduced with increasing the oxidation temperature. The interface state density of 3 × 1011 cm-2eV-1 at 0.2 eV from the conduction band edge was achieved from conductance method measurement for the sample oxidized at 1350 °C. The results from Secondary Ion Mass Spectroscopy and X-ray Photoelectron Spectroscopy demonstrate that high oxidation temperature can reduce the width of transition layer, the excess Si and silicon suboxide compositions near the interface, leading to effective improvement of the interfacial properties.

  11. Interfacial reflection enhanced optical extinction and thermal dynamics in polymer nanocomposite films

    NASA Astrophysics Data System (ADS)

    Dunklin, Jeremy R.; Forcherio, Gregory T.; Berry, Keith R.; Roper, D. Keith

    2016-09-01

    Polymer films containing plasmonic nanostructures are of increasing interest for development of responsive energy, sensing, and therapeutic systems. A series of novel gold nanoparticle (AuNP)-polydimethylsiloxane (PDMS) films were fabricated to elucidate enhanced optical extinction from diffractive and scattering induced internal reflection. AuNPs with dramatically different scattering-to-absorption ratios were compared at variable interparticle separations to differentiate light trapping from optical diffraction and Mie scattering. Description of interfacial optical and thermal effects due to these interrelated contributions has progressed beyond Mie theory, Beer's law, effective media, and conventional heat transfer descriptions. Thermal dissipation rates in AuNP-PDMS with this interfacial optical reflection was enhanced relative to films containing heterogeneous AuNPs and a developed thermal dissipation description. This heuristic, which accounts for contributions of both internal and external thermal dissipations, has been shown to accurately predict thermal dissipation rates from AuNP-containing insulating and conductive substrates in both two and three-dimensional systems. Enhanced thermal response rates could enable design and adaptive control of thermoplasmonic materials for a variety of implementations.

  12. SiC-Si interfacial thermal and mechanical properties of reaction bonded SiC/Si ceramic composites

    NASA Astrophysics Data System (ADS)

    Hsu, Chun-Yen; Deng, Fei; Karandikar, Prashant; Ni, Chaoying

    Reaction bonded SiC/Si (RBSC) ceramic composites are broadly utilized in military, semiconductor and aerospace industries. RBSC affords advanced specific stiffness, hardness and thermal. Interface is a key region that has to be considered when working with any composites. Both thermal and mechanical behaviors of the RBSC are highly dependent on the SiC-Si interface. The SiC-Si interface had been found to act as a thermal barrier in restricting heat transferring at room temperature and to govern the energy absorption ability of the RBSC. However, up to present, the role of the SiC-Si interface to transport heat at higher temperatures and the interfacial properties in the nanoscale have not been established. This study focuses on these critically important subjects to explore scientific phenomena and underlying mechanisms. The RBSC thermal conductivity with volume percentages of SiC at 80 and 90 vol% was measured up to 1,200 °C, and was found to decrease for both samples with increasing environmental temperature. The RBSC with 90 vol% SiC has a higher thermal conductivity than that of the 80 vol%; however, is still significantly lower than that of the SiC. The interfacial thermal barrier effect was found to decrease at higher temperatures close 1200 °C. A custom-made in-situ tensile testing device which can be accommodated inside a ZEISS Auriga 60 FIB/SEM has been setup successfully. The SiC-Si interfacial bonding strength was measured at 98 MPa. The observation and analysis of crack propagation along the SiC-Si interface was achieved with in-situ TEM.

  13. Interfacial reaction and electrical properties of HfO2 film gate dielectric prepared by pulsed laser deposition in nitrogen: role of rapid thermal annealing and gate electrode.

    PubMed

    Wang, Yi; Wang, Hao; Ye, Cong; Zhang, Jun; Wang, Hanbin; Jiang, Yong

    2011-10-01

    The high-k dielectric HfO(2) thin films were deposited by pulsed laser deposition in nitrogen atmosphere. Rapid thermal annealing effect on film surface roughness, structure and electrical properties of HfO(2) film was investigated. The mechanism of interfacial reaction and the annealing atmosphere effect on the interfacial layer thickness were discussed. The sample annealed in nitrogen shows an amorphous dominated structure and the lowest leakage current density. Capacitors with high-k HfO(2) film as gate dielectric were fabricated, using Pt, Au, and Ti as the top gate electrode whereas Pt constitutes the bottom side electrode. At the gate injection case, the Pt- and Au-gated metal oxide semiconductor devices present a lower leakage current than that of the Ti-gated device, as well as similar leakage current conduction mechanism and interfacial properties at the metal/HfO(2) interface, because of their close work function and chemical properties.

  14. Measurements of interfacial dynamics of gas-liquid displacement in a capillary

    NASA Astrophysics Data System (ADS)

    Yan, Changfei; Qiu, Huihe

    2016-06-01

    Measurement of liquid film thickness in gas-liquid plug/slug flows is a challenging task. A novel laser interference method for measuring the interfacial film thickness of gas-liquid displacement in a plug flow has been developed. This novel technique utilizes light scattering from different liquid/gas interfaces in forming interference fringes. The interference fringes are used for calculating the film thickness. A set of simultaneous equations is derived based on geometrical optics. The experiment set up is not complex and is easy to install. The fringes are recorded by a charge-coupled device high speed camera and the image data are calculated using fast Fourier transform (FFT) and a non-linear least squares Levenberg-Marquardt algorithm. The uncertainty of this measurement technique is quite small (0.3 μm) and the entire film thickness profile can be measured at the same time.

  15. Interfacial properties of hydrophilized poly(lactic-co-glycolic acid) layers with various thicknesses.

    PubMed

    Gyulai, G; Pénzes, Cs B; Mohai, M; Lohner, T; Petrik, P; Kurunczi, S; Kiss, É

    2011-10-15

    Biodegradable polyesters such as poly(lactic-co-glycolic acid) copolymers (PLGA) are preferred materials for drug carrier systems although their surface hydrophobicity greatly limits their use in controlled drug delivery. PLGA thin films on a solid support blended with PEG-containing compound (Pluronic) were used as model systems to study the interfacial interactions with aqueous media. Degree of surface hydrophilization was assessed by wettability, and X-ray photoelectron spectroscopy (XPS) measurements. Protein adsorption behavior was investigated by in situ spectroscopic ellipsometry. The degree of protein adsorption showed a good correlation with the hydrophilicity, and surface composition. Unexpectedly, the layer thickness was found to have a great impact on the interfacial characteristics of the polymer films in the investigated regime (20-200 nm). Thick layers presented higher hydrophilicity and great resistance to protein adsorption. That special behavior was explained as the result of the swelling of the polymer film combined with the partial dissolution of Pluronic from the layer. This finding might promote the rational design of surface modified biocompatible nanoparticles.

  16. First-principles study of the Al(001)-Al3Nb(001) interfacial properties

    NASA Astrophysics Data System (ADS)

    Ding, Yanhong; Xu, Rui

    2017-03-01

    The adhesion, interfacial energy and bonding on fcc-Al(001)/D022-Al3Nb(001) interface were investigated using density functional calculations. Considering different terminations of Al3Nb(001) (Al+Nb-terminated and Al-terminated) and stacking sites (top-, bridge- and center-sites), six Al(001)/Al3Nb(001) models were calculated. For the models with same stacking site, Al+Nb-terminated model has larger work of adhesion (Wad) than the Al-terminated one. For the models with same termination, the work of adhesion increases, and the interface energy decreases as the order of center-sited, bridge-sited and top-sited. Al+Nb-terminated-center-sited and Al-terminated-center-sited models are more stable among six models. The interfacial bonding was discussed with analysis of valence electron density distribution and partial density of states (PDOS). The bonding is mainly contributed from Al-Nb covalent bonds and Al-Al metallic interactions.

  17. Surface grafting of Kevlar fibers for improved interfacial properties of fiber-reinforced composites

    SciTech Connect

    Ravichandran, Vasudha.

    1991-01-01

    Matrix-specific chemical modification of the Kevlar fiber surfaces was carried out with the aim of enhancing adhesion, through covalent bonding, to selected thermoset matrix resins such as vinyl ester, unsaturated polyester and epoxy. A two-step grafting method, involving initial metalation followed by subsequent substitution, was used to graft vinyl and epoxy terminated groups onto Kevlar fiber surfaces. The physical changes in fiber surface were characterized by scanning-electron microscopy and surface area measurement and the chemical changes due to grafting were measured by contact angle measurement and neutron activation analysis; high concentrations of double bonds and epoxy groups were measured. The change in interfacial sear strength due to the surface grafting was measured by means of a single fiber pull out test. The results show a nearly twofold increase in the interfacial shear strength due to vinyl terminated grafts in the case of Kevlar/vinyl ester and Kevlar/polyester composites. Kevlar fibers containing the epoxy functionality on the surface had enhanced adhesion to epoxy matrix resin.

  18. Interfacial interaction in monolayer transition metal dichalcogenide/metal oxide heterostructures and its effects on electronic and optical properties: The case of MX2/CeO2

    NASA Astrophysics Data System (ADS)

    Yang, Ke; Huang, Wei-Qing; Hu, Wangyu; Huang, Gui-Fang; Wen, Shuangchun

    2017-01-01

    Using the density functional theory (DFT), we systematically study the interfacial interaction in monolayer MX2 (M = Mo, W; X = S, Se)/CeO2 heterostructures and its effects on electronic and optical properties. The interfacial interaction in the MX2/CeO2 heterostructures depends largely on chalcogens, and its strength determines the band gap variation and important electronic states at the band edges of the heterostructures. The MX2/CeO2 heterostructures with the same chalcogen have similar absorption spectra, from ultraviolet to near-infrared regions. These results suggest that chalcogens importantly determine the properties of MX2/metal oxide heterostructures.

  19. Nanoscale confinement and interfacial effects on the dynamics and glass transition/crystallinity of thin adsorbed films on silica nanoparticles

    NASA Astrophysics Data System (ADS)

    Madathingal, Rajesh Raman

    The research investigated in this dissertation has focused on understanding the structure-property-function relationships of polymer nanocomposites. The properties of composite systems are dictated by the properties of their components, typically fillers in a polymer matrix. In nanocomposites, the polymer near an interface has significantly different properties compared with the bulk polymer, and the contribution of the adsorbed polymer to composite properties becomes increasingly important as the filler size decreases. Despite many reports of highly favorable properties, the behavior of polymer nanocomposites is not generally predictable, and thus requires a better understanding of the interfacial region. The ability to tailor the filler/matrix interaction and an understanding of the impact of the interface on macroscopic properties are keys in the design of nanocomposite properties. In this original work the surface of silica nanoparticles was tailored by: (a) Changing the number of sites for polymer attachment by varying the surface silanols and, (b) By varying the size/curvature of nanoparticles. The effect of surface tailoring on the dynamic properties after the adsorption of two model polymers, amorphous polymethyl methacrylate (PMMA) and semicrystalline polyethylene oxide (PEO) was observed. The interphase layer of polymers adsorbed to silica surfaces is affected by the surface silanol density as well as the relative size of the polymer compared with the size of the adsorbing substrate. The non-equilibrium adsorption of PMMA onto individual colloidal Stober silica (SiO2) particles, where Rparticle (100nm) > RPMMA (˜6.5nm) was compared with the adsorption onto fumed silica, where Rparticle (7nm) ˜ RPMMA (6.5nm) < Raggregate (˜1000nm), both as a function of silanol density [SiOH] and hydrophobility. In the former case, TEM images showed that the PMMA adsorbed onto individual nanoparticles, so that the number of PMMA chains/bead could be calculated, whereas

  20. Interfacial properties and electron structure of Al/B4C interface: A first-principles study

    NASA Astrophysics Data System (ADS)

    Xian, Yajiang; Qiu, Ruizhi; Wang, Xin; Zhang, Pengcheng

    2016-09-01

    This research aims at investigating the structural, mechanical and electronic properties of the Al (111)/B4C (0001) interface by first-principles calculations. This model geometry Al (111)/B4C (0001) is chosen because the close-packed planes of Al and B4C have the (111) and (0001) orientation, respectively, and the lattice mismatch is only ∼2.1%. Among four B4C (0001) surfaces with different terminations, our calculation of surface free energies predicted that C-terminated B4C (0001) surface is the most stable one. Relaxed atomic geometries, the work of adhesion and interfacial free energies were calculated for three C-terminated B4C (0001)/Al (111) interfaces with different stacking sequences (top-site, hollow-site, and bridge-site). Results reveal that the relaxed top-site (hollow-site-like) Al/B4C interface has the best adhesion force and also be the most stable. The interfacial electron structure including charge density difference, Bader charge and density of states (DOS) is analyzed to determine the nature of metal/carbide bonding and we find the formation of Alsbnd C bond and possibly the formation of Al4C3 in the interface.

  1. Dissimilar Laser Welding/Brazing of 5754 Aluminum Alloy to DP 980 Steel: Mechanical Properties and Interfacial Microstructure

    NASA Astrophysics Data System (ADS)

    Yang, Jin; Li, Yulong; Zhang, Hua; Guo, Wei; Weckman, David; Zhou, Norman

    2015-11-01

    A diode laser welding/brazing technique was used for lap joining of 5754 aluminum alloy to DP 980 steel with Al-Si filler metal. The correlation between joint interfacial microstructure, wettability of filler metal, and mechanical properties was systematically investigated. At low laser power (1.4 kW), a layer of intermetallic compounds, composed of θ-Fe(Al,Si)3 and τ 5 -Al7.2Fe1.8Si, was observed at the interface between fusion zone and steel. Because of the poor wettability of filler metal on the steel substrate, the joint strength was very low and the joint failed at the FZ/steel interface. When medium laser power (2.0 kW) was applied, the wettability of filler metal was enhanced, which improved the joint strength and led to FZ failure. With further increase of laser power to 2.6 kW, apart from θ and τ 5, a new hard and brittle η-Fe2(Al,Si)5 IMC with microcracks was generated at the FZ/steel interface. The formation of η significantly degraded the joint strength. The failure mode changed back to interfacial failure.

  2. Influence of Zn Coating on Interfacial Reactions and Mechanical Properties During Laser Welding-Brazing of Mg to Steel

    NASA Astrophysics Data System (ADS)

    Li, Liqun; Tan, Caiwang; Chen, Yanbin; Guo, Wei; Hu, Xinbin

    2012-12-01

    To investigate the influence of Zn coating on the joining of magnesium alloy AZ31 to Zn-coated steel, dissimilar metal joining both with and without Zn coating was performed by the laser welding-brazing (LWB) process. Welding characteristics including joint appearance, identification of interfacial reaction layers, and mechanical properties were comparatively studied. The results indicated that the presence of Zn coating promoted the wetting of liquid filler wire on the steel substrate. Heterogeneous interfacial reaction layers formed along the interface between the Mg alloy and Zn-coated steel, whereas no distinct reaction layer and increased concentration of Al were identified at the interface between the Mg alloy and noncoated steel. The maximum tensile-shear strength of Mg/steel lap joint with Zn coating reached 180 N/mm, which was slightly higher than that achieved without Zn coating (160 N/mm). Failure of joint in both cases occurred at the interface; however, the fracture mode was found to differ. For Zn-coated steel, the crack propagated along the Mg-Zn reaction layer and Fe-Al phase, with little Mg-Zn reaction phases remaining on the steel side. As for noncoated steel, some remnants of the seam adhered to the steel substrate.

  3. Dynamical properties of superfluid turbulence

    SciTech Connect

    Lorenson, C.P.

    1985-01-01

    Despite all the experimental work done in recent years to study superfluid turbulence, the understanding of the dynamical properties of this system is still poor. The author designed a new cryogenic probe to perform a series of experiments to study the dynamical response of the vortex line density in turbulent thermal counterflow. The apparatus uses a small glass flow tube to probe the fluctuations in the line density around the two turbulent states (TI, TII) present in this system. A chemical potential gradiometer is used that measures the chemical potential across the flow tube. This quantity is directly related to the vortex line density. The gradiometer also enabled both the steady state and the dynamical properties of the turbulence to be studied. These experiments have established the existence of fluctuations in the chemical potential in turbulent counterflow. For the first time fluctuations in the dissipation were observed in the TI/TII transition region. The fluctuations are characteristic of broad-band noise showing no evidence of fluctuations at preferred frequency. The TI/TII transition is characterized by a sharp increase in the noise power amplitude and its variation with heat current reveals a complex structure.

  4. Chemical Imaging and Dynamical Studies of Reactivity and Emergent Behavior in Complex Interfacial Systems. Final Technical Report

    SciTech Connect

    Sibener, Steven J.

    2014-03-11

    This research program explored the efficacy of using molecular-level manipulation, imaging and scanning tunneling spectroscopy in conjunction with supersonic molecular beam gas-surface scattering to significantly enhance our understanding of chemical processes occurring on well-characterized interfaces. One program focus was on the spatially-resolved emergent behavior of complex reaction systems as a function of the local geometry and density of adsorbate-substrate systems under reaction conditions. Another focus was on elucidating the emergent electronic and related reactivity characteristics of intentionally constructed single and multicomponent atom- and nanoparticle-based materials. We also examined emergent chirality and self-organization in adsorbed molecular systems where collective interactions between adsorbates and the supporting interface lead to spatial symmetry breaking. In many of these studies we combined the advantages of scanning tunneling (STM) and atomic force (AFM) imaging, scanning tunneling local electronic spectroscopy (STS), and reactive supersonic molecular beams to elucidate precise details of interfacial reactivity that had not been observed by more traditional surface science methods. Using these methods, it was possible to examine, for example, the differential reactivity of molecules adsorbed at different bonding sites in conjunction with how reactivity is modified by the local configuration of nearby adsorbates. At the core of this effort was the goal of significantly extending our understanding of interfacial atomic-scale interactions to create, with intent, molecular assemblies and materials with advanced chemical and physical properties. This ambitious program addressed several key topics in DOE Grand Challenge Science, including emergent chemical and physical properties in condensed phase systems, novel uses of chemical imaging, and the development of advanced reactivity concepts in combustion and catalysis including carbon

  5. Role of reactant transport in determining the properties of NIF shells made by interfacial polycondensation

    SciTech Connect

    Hamilton, K.E.; Letts, S.A.; Buckley, S.R.; Fearon, E.M.; Wilemski, G.; Cook, R.C.; Schroen-Carey, D.

    1997-03-01

    Polymer shells up to 2 mm in diameter were prepared using an interfacial polycondensation / cross-linking reaction occurring at the surface of an oil drop. The oil phase is comprised of a solution (20 wt% or less) of isophthaloyl dichloride (IPC) dissolved in an organic solvent. An interfacial reaction is initiated when the IPC-loaded oil drop is submerged in an aqueous solution of poly(p-vinylphenol) (PVP), a poly(electrolyte) at elevated pH. Composition, structure, and surface finish for fully-formed dry shells were assessed using a number of techniques including scanning electron microscopy (SEM), atomic force microscopy (AFM), fourier-transform infrared spectroscopy (FTIR), pyrolysis-gas chromatography (GC) mass spectroscopy (MS), microhardness measurements, gas permeability, and solvent permeability measurements. From deposition rate data, a reaction mechanism and key reaction parameters were identified. The deposition rate of shell membrane material was found to be a diffusion limited reaction of IPC through the forming membrane to the exterior shell interface (which is believed to be the reaction front). The final thickness of the film deposited at the interface and the rate of deposition were found to be strong functions of the IPC concentration and oil phase solvent. Films made with diethyl phthalate (DEP) were thinner and harder than films made using 1,6-dichlorohexane (DCH) as a solvent. Differences in solubility of the forming membrane in DCH and DEP appear to be able to account for the differences in deposition rate and the hardness (related to cross-linking density). The deposition can be thought of as a phase separation which is affected by both the poly(electrolyte) / ionomer transition and the amount of cross-linking. Finally, it was found that the choice of oil phase solvent profoundly affects the evolution of the outer surface roughness.

  6. Dynamic properties of ceramic materials

    SciTech Connect

    Grady, D.E.

    1995-02-01

    The present study offers new data and analysis on the transient shock strength and equation-of-state properties of ceramics. Various dynamic data on nine high strength ceramics are provided with wave profile measurements, through velocity interferometry techniques, the principal observable. Compressive failure in the shock wave front, with emphasis on brittle versus ductile mechanisms of deformation, is examined in some detail. Extensive spall strength data are provided and related to the theoretical spall strength, and to energy-based theories of the spall process. Failure waves, as a mechanism of deformation in the transient shock process, are examined. Strength and equation-of-state analysis of shock data on silicon carbide, boron carbide, tungsten carbide, silicon dioxide and aluminum nitride is presented with particular emphasis on phase transition properties for the latter two. Wave profile measurements on selected ceramics are investigated for evidence of rate sensitive elastic precursor decay in the shock front failure process.

  7. Effect of Surface Oxidation on Interfacial Water Structure at a Pyrite (100) Surface as Studied by Molecular Dynamics Simulation

    SciTech Connect

    Jin, Jiaqi; Miller, Jan D.; Dang, Liem X.; Wick, Collin D.

    2015-06-01

    In the first part of this paper, a Scanning Electron Microscopy and contact angle study of a pyrite surface (100) is reported describing the relationship between surface oxidation and the hydrophilic surface state. In addition to these experimental results, the following simulated surface states were examined using Molecular Dynamics Simulation (MDS): fresh unoxidized (100) surface; polysulfide at the (100) surface; elemental sulfur at the (100) surface. Crystal structures for the polysulfide and elemental sulfur at the (100) surface were simulated using Density Functional Theory (DFT) quantum chemical calculations. The well known oxidation mechanism which involves formation of a metal deficient layer was also described with DFT. Our MDS results of the behavior of interfacial water at the fresh and oxidized pyrite (100) surfaces without/with the presence of ferric hydroxide include simulated contact angles, number density distribution for water, water dipole orientation, water residence time, and hydrogen-bonding considerations. The significance of the formation of ferric hydroxide islands in accounting for the corresponding hydrophilic surface state is revealed not only from experimental contact angle measurements but also from simulated contact angle measurements using MDS. The hydrophilic surface state developed at oxidized pyrite surfaces has been described by MDS, on which basis the surface state is explained based on interfacial water structure. The Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the DOE funded work performed by Liem X. Dang. Battelle operates the Pacific Northwest National Laboratory for DOE. The calculations were carried out using computer resources provided by BES.

  8. Ultra-High Pressure Homogenization improves oxidative stability and interfacial properties of soy protein isolate-stabilized emulsions.

    PubMed

    Fernandez-Avila, C; Trujillo, A J

    2016-10-15

    Ultra-High Pressure Homogenization (100-300MPa) has great potential for technological, microbiological and nutritional aspects of fluid processing. Its effect on the oxidative stability and interfacial properties of oil-in-water emulsions prepared with 4% (w/v) of soy protein isolate and soybean oil (10 and 20%, v/v) were studied and compared to emulsions treated by conventional homogenization (15MPa). Emulsions were characterized by particle size, emulsifying activity index, surface protein concentration at the interface and by transmission electron microscopy. Primary and secondary lipid oxidation products were evaluated in emulsions upon storage. Emulsions with 20% oil treated at 100 and 200MPa exhibited the most oxidative stability due to higher amount of oil and protein surface load at the interface. This manuscript addresses the improvement in oxidative stability in emulsions treated by UHPH when compared to conventional emulsions.

  9. Dielectric studies on the heterogeneity and interfacial property of composites made of polyacene quinone radical polymers and sulfonated polyurethanes.

    PubMed

    Zhu, Dan; Zhang, Juan; Bin, Yuezhen; Xu, Chunye; Shen, Jian; Matsuo, Masaru

    2012-03-08

    Sulfonated polyurethane (PUI, matrix) is synthesized and composited with polyacene quinone radical polymers (PAQRs, filler). The polarization mechanism of these polymers and composites were investigated in terms of their frequency, temperature, and filler-concentration-dependent dielectric properties. We found that PUI/PAQR composites have a high permittivity, which is attributed to the filler-matrix interfacial polarization and the contact effect. The PAQR-concentration-dependent permittivity of different PUI/PAQR composites reveals a percolation threshold at 20-30 wt % with scaling exponents that indicate the intercluster polarization. The frequency dependence of dielectric response is well-fitted by using the Debye and Cole-Cole functions on the basis of the structural diagrams and equivalent circuit, leading to a detailed evaluation on heterogeneous structures of different PUI/PAQR composites.

  10. Synthesis of fullerene nanowhiskers using the liquid–liquid interfacial precipitation method and their mechanical, electrical and superconducting properties

    PubMed Central

    Miyazawa, Kun’ichi

    2015-01-01

    Fullerene nanowhiskers (FNWs) are thin crystalline fibers composed of fullerene molecules, including C60, C70, endohedral, or functionalized fullerenes. FNWs display n-type semiconducting behavior and are used in a diverse range of applications, including field-effect transistors, solar cells, chemical sensors, and photocatalysts. Alkali metal-doped C60 (fullerene) nanowhiskers (C60NWs) exhibit superconducting behavior. Potassium-doped C60NWs have realized the highest superconducting volume fraction of the alkali metal-doped C60 crystals and display a high critical current density (Jc) under a high magnetic field of 50 kOe. The growth control of FNWs is important for their success in practical applications. This paper reviews recent FNWs research focusing on their mechanical, electrical and superconducting properties and growth mechanisms in the liquid–liquid interfacial precipitation method. PMID:27877738

  11. Synthesis of fullerene nanowhiskers using the liquid-liquid interfacial precipitation method and their mechanical, electrical and superconducting properties

    NASA Astrophysics Data System (ADS)

    Miyazawa, Kun'ichi

    2015-02-01

    Fullerene nanowhiskers (FNWs) are thin crystalline fibers composed of fullerene molecules, including C60, C70, endohedral, or functionalized fullerenes. FNWs display n-type semiconducting behavior and are used in a diverse range of applications, including field-effect transistors, solar cells, chemical sensors, and photocatalysts. Alkali metal-doped C60 (fullerene) nanowhiskers (C60NWs) exhibit superconducting behavior. Potassium-doped C60NWs have realized the highest superconducting volume fraction of the alkali metal-doped C60 crystals and display a high critical current density (Jc) under a high magnetic field of 50 kOe. The growth control of FNWs is important for their success in practical applications. This paper reviews recent FNWs research focusing on their mechanical, electrical and superconducting properties and growth mechanisms in the liquid-liquid interfacial precipitation method.

  12. The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS2 on Metal Substrates.

    PubMed

    Yan, Zhequan; Chen, Liang; Yoon, Mina; Kumar, Satish

    2016-12-07

    We investigate the role of interfacial electronic properties on the phonon transport in two-dimensional MoS2 adsorbed on metal substrates (Au and Sc) using first-principles density functional theory and the atomistic Green's function method. Our study reveals that the different degree of orbital hybridization and electronic charge distribution between MoS2 and metal substrates play a significant role in determining the overall phonon-phonon coupling and phonon transmission. The charge transfer caused by the adsorption of MoS2 on Sc substrate can significantly weaken the Mo-S bond strength and change the phonon properties of MoS2, which result in a significant change in thermal boundary conductance (TBC) from one lattice-stacking configuration to another for same metallic substrate. In a lattice-stacking configuration of MoS2/Sc, weakening of the Mo-S bond strength due to charge redistribution results in decrease in the force constant between Mo and S atoms and substantial redistribution of phonon density of states to low-frequency region which affects overall phonon transmission leading to 60% decrease in TBC compared to another configuration of MoS2/Sc. Strong chemical coupling between MoS2 and the Sc substrate leads to a significantly (∼19 times) higher TBC than that of the weakly bound MoS2/Au system. Our findings demonstrate the inherent connection among the interfacial electronic structure, the phonon distribution, and TBC, which helps us understand the mechanism of phonon transport at the MoS2/metal interfaces. The results provide insights for the future design of MoS2-based electronics and a way of enhancing heat dissipation at the interfaces of MoS2-based nanoelectronic devices.

  13. Improved mechanical properties of polylactide nanocomposites-reinforced with cellulose nanofibrils through interfacial engineering via amine-functionalization.

    PubMed

    Lu, Yuan; Cueva, Mario Calderón; Lara-Curzio, Edgar; Ozcan, Soydan

    2015-10-20

    One of the main factors responsible for the mechanical and physical properties of nanocomposites is the effectiveness of the interfacial region to transfer loads and mechanical vibrations between the nano-reinforcements and the matrix. Surface functionalization has been the preferred approach to engineer the interfaces in polymer nanocomposites in order to maximize their potential in structural and functional applications. In this study, amine-functionalized cellulose nanofibrils (mCNF-G1) were synthesized via silylation of the hydroxyl groups on the CNF surface using 3-aminopropyltrimethoxysilane (APTMS). To further increase the amine density (mCNF-G2), dendritic polyamidoamine (PAMAM) was grafted onto mCNF-G1 by the Michael addition of methacrylate onto mCNF-G1, followed by the transamidation of the ester groups of methacrylate using ethylenediamine. Compared to native CNF-reinforced, poly(l-lactide) (PLLA) nanocomposites, amine-functionalized CNF exhibited significantly improved dispersion and interfacial properties within the PLLA matrix due to the grafting of PLLA chains via aminolysis. It is also a more effective nucleating agent, with 15% mCNF-G1 leading to a crystallinity of 32.5%, compared to 0.1 and 8.7% for neat PLLA and native CNF-reinforced composites. We have demonstrated that APTMS-functionalized CNF (mCNF-G1) significantly improved the tensile strength compared to native CNF, with 10% mCNF-G1 being the most effective (i.e., >100% increase in tensile strength). However, we also found that excessive amines on the CNF surface (i.e., mCNF-G2) resulted in decreased tensile strength and modulus due to PLLA degradation via aminolysis. These results demonstrate the potential of optimized amine-functionalized CNF for future renewable material applications.

  14. The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS2 on Metal Substrates

    DOE PAGES

    Yan, Zhequan; Chen, Liang; Yoon, Mina; ...

    2016-11-08

    In this paper, we investigate the role of interfacial electronic properties on the phonon transport in two-dimensional MoS2 adsorbed on metal substrates (Au and Sc) using first-principles density functional theory and the atomistic Green’s function method. Our study reveals that the different degree of orbital hybridization and electronic charge distribution between MoS2 and metal substrates play a significant role in determining the overall phonon–phonon coupling and phonon transmission. The charge transfer caused by the adsorption of MoS2 on Sc substrate can significantly weaken the Mo–S bond strength and change the phonon properties of MoS2, which result in a significant changemore » in thermal boundary conductance (TBC) from one lattice-stacking configuration to another for same metallic substrate. In a lattice-stacking configuration of MoS2/Sc, weakening of the Mo–S bond strength due to charge redistribution results in decrease in the force constant between Mo and S atoms and substantial redistribution of phonon density of states to low-frequency region which affects overall phonon transmission leading to 60% decrease in TBC compared to another configuration of MoS2/Sc. Strong chemical coupling between MoS2 and the Sc substrate leads to a significantly (~19 times) higher TBC than that of the weakly bound MoS2/Au system. Our findings demonstrate the inherent connection among the interfacial electronic structure, the phonon distribution, and TBC, which helps us understand the mechanism of phonon transport at the MoS2/metal interfaces. Finally, the results provide insights for the future design of MoS2-based electronics and a way of enhancing heat dissipation at the interfaces of MoS2-based nanoelectronic devices.« less

  15. Optoelectronic properties and interfacial durability of CNT and ITO on boro-silicate glass and PET substrates with nano- and heterostructural aspects

    NASA Astrophysics Data System (ADS)

    Park, Joung-Man; Wang, Zuo-Jia; Kwon, Dong-Jun; DeVries, Lawrence

    2011-02-01

    Nano- and hetero-structures of carbon nanotube (CNT) and indium tin oxide (ITO) can control significantly piezoelectric and optoelectronic properties in Microelectromechanical Systems (MEMS) as sensing and actuator under cyclic loading. Optimized preparing conditions were obtained for multi-functional purpose of the specimen by obtaining the best dispersion and turbidity in the solution. Optical transmittance and electrical properties were investigated for CNT and ITO dipping and spraying coating on boro-silicate glass and polyethylene terephthalate (PET) substrates by electrical resistance measurement under cyclic loading and wettability test. Uniform dip-coating was performed using Wilhelmy plate method due to its simple and convenience. Spraying coating was applied to the specimen additionally. The change in the electrical resistance and optical properties of coated layer were mainly dependent upon the number of dip-coating, the concentration of CNT and ITO solutions, and the surface treatment condition. Electric properties of coating layers were measured using four-point probe method, and surface resistance was calculated using a dual configuration method. Optical transmittance of CNT and ITO coated PET film was also evaluated using UV spectrum. Surface energy and their hydrophilic and hydrophobic properties of CNT and ITO coated substrates were investigated by wettability test via static and dynamic contact angle measurements. As the elapsing time of cyclic loading passed, the stability of surface resistance and thus comparative interfacial adhesion between coated layer and substrates was evaluated to compare the thermodynamic work of adhesion, Wa. As dip-coating number increased, surface resistance of coated CNT decreased, whereas the transmittance decreased step-by-step due to the thicker CNT and ITO networked layer. Nano- and heterostructural effects of CNT and ITO solution on the optical and electrical effects have been studied continuously.

  16. A Workshop on 3-5 Semiconductor: Metal Interfacial Chemistry and Its Effect on Electrical Properties, November 3-5, 1986,

    DTIC Science & Technology

    1986-11-05

    Center I 111 fMr the W-kshop on Ill-V Semiconductor: metal Interfacial Chemistrg and Its Effect on Electrical Properties t!. RCKNOWLEDGMENTS Dr. Jeffreg H...Representative I-V data for a selection of contacts that have a variety of structures (area = 5.07 x 10-4 cm 2 ) Multilayered contacts are shown on right

  17. Fully biobased and supertough polylactide-based thermoplastic vulcanizates fabricated by peroxide-induced dynamic vulcanization and interfacial compatibilization.

    PubMed

    Liu, Guang-Chen; He, Yi-Song; Zeng, Jian-Bing; Li, Qiu-Tong; Wang, Yu-Zhong

    2014-11-10

    A fully biobased and supertough thermoplastic vulcanizate (TPV) consisting of polylactide (PLA) and a biobased vulcanized unsaturated aliphatic polyester elastomer (UPE) was fabricated via peroxide-induced dynamic vulcanization. Interfacial compatibilization between PLA and UPE took place during dynamic vulcanization, which was confirmed by gel measurement and NMR analysis. After vulcanization, the TPV exhibited a quasi cocontinuous morphology with vulcanized UPE compactly dispersed in PLA matrix, which was different from the pristine PLA/UPE blend, exhibiting typically phase-separated morphology with unvulcanized UPE droplets discretely dispersed in matrix. The TPV showed significantly improved tensile and impact toughness with values up to about 99.3 MJ/m(3) and 586.6 J/m, respectively, compared to those of 3.2 MJ/m(3) and 16.8 J/m for neat PLA, respectively. The toughening mechanisms under tensile and impact tests were investigated and deduced as massive shear yielding of the PLA matrix triggered by internal cavitation of VUPE. The fully biobased supertough PLA vulcanizate could serve as a promising alternative to traditional commodity plastics.

  18. Interfacial defects induced electronic property transformation at perovskite SrVO3/SrTiO3 and LaCrO3/SrTiO3 heterointerfaces.

    PubMed

    Li, Junjie; Yin, Deqiang; Li, Qiang; Sun, Rong; Huang, Sumei; Meng, Fanzhi

    2017-03-08

    Unravelling the atomic structure and chemical species of interfacial defects is critical to understanding the origin of interfacial properties in many heterojunctions. Here, by combining advanced transmission electron microscopy, spectroscopy and first-principles calculations, we demonstrate interfacial Ti diffusion in SrVO3/SrTiO3 and LaCrO3/SrTiO3 heterointerfaces and uncover that the interfacial defects induce a significant change in electronic properties by showing an electronic transformation from the insulating state to metallic state at SrVO3/SrTiO3 heterointerfaces due to the hybridization of interfacial Ti d, O p and V d, and a metallic to insulating state transformation at LaCrO3/SrTiO3 because of Ti-Cr mixing induced charge redistribution in the interfacial layer.

  19. Separating the effects of repulsive and attractive forces on the phase diagram, interfacial, and critical properties of simple fluids

    NASA Astrophysics Data System (ADS)

    Fuentes-Herrera, M.; Moreno-Razo, J. A.; Guzmán, O.; López-Lemus, J.; Ibarra-Tandi, B.

    2016-06-01

    Molecular simulations in the canonical and isothermal-isobaric ensembles were performed to study the effect of varying the shape of the intermolecular potential on the phase diagram, critical, and interfacial properties of model fluids. The molecular interactions were modeled by the Approximate Non-Conformal (ANC) theory potentials. Unlike the Lennard-Jones or Morse potentials, the ANC interactions incorporate parameters (called softnesses) that modulate the steepness of the potential in their repulsive and attractive parts independently. This feature allowed us to separate unambiguously the role of each region of the potential on setting the thermophysical properties. In particular, we found positive linear correlation between all critical coordinates and the attractive and repulsive softness, except for the critical density and the attractive softness which are negatively correlated. Moreover, we found that the physical properties related to phase coexistence (such as span of the liquid phase between the critical and triple points, variations in the P-T vaporization curve, interface width, and surface tension) are more sensitive to changes in the attractive softness than to the repulsive one. Understanding the different roles of attractive and repulsive forces on phase coexistence may contribute to developing more accurate models of liquids and their mixtures.

  20. Interpreting attenuation at different excitation amplitudes to estimate strain-dependent interfacial rheological properties of lipid-coated monodisperse microbubbles.

    PubMed

    Xia, Lang; Porter, Tyrone M; Sarkar, Kausik

    2015-12-01

    Broadband attenuation of ultrasound measured at different excitation pressures being different raises a serious theoretical concern, because the underlying assumption of linear and independent propagation of different frequency components nominally requires attenuation to be independent of excitation. Here, this issue is investigated by examining ultrasound attenuation through a monodisperse lipid-coated microbubble suspension measured at four different acoustic excitation amplitudes. The attenuation data are used to determine interfacial rheological properties (surface tension, surface dilatational elasticity, and surface dilatational viscosity) of the encapsulation according to three different models. Although different models result in similar rheological properties, attenuation measured at different excitation levels (4-110 kPa) leads to different values for them; the dilatation elasticity (0.56 to 0.18 N/m) and viscosity (2.4 × 10(-8) to 1.52 × 10(-8) Ns/m) both decrease with increasing pressure. Numerically simulating the scattered response, nonlinear energy transfer between frequencies are shown to be negligible, thereby demonstrating the linearity in propagation and validating the attenuation analysis. There is a second concern to the characterization arising from shell properties being dependent on excitation amplitude, which is not a proper constitutive variable. It is resolved by arriving at a strain-dependent rheology for the encapsulation. The limitations of the underlying analysis are discussed.

  1. Improved interfacial and electrical properties of Ge MOS devices with ZrON/GeON dual passivation layer

    NASA Astrophysics Data System (ADS)

    Wenyu, Yuan; Jingping, Xu; Lu, Liu; Yong, Huang; Zhixiang, Cheng

    2016-05-01

    The interfacial and electrical characteristics of Ge metal-oxide-semiconductor (MOS) devices with a dual passivation layer of ZrON/GeON formed by NH3- or N2-plasma treatment are investigated. The experimental results show that the NH3-plasma treated sample exhibits significantly improved interfacial and electrical properties as compared to the samples with N2-plasma treatment and no treatment: a lower interface-state density at the midgap (1.64 × 1011 cm-2 · eV-1) and gate leakage current (9.32 × 10-5 A/cm2 at Vfb + 1 V), a small capacitance equivalent thickness (1.11 nm) and a high k value (32). X-ray photoelectron spectroscopy is used to analyze the involved mechanisms. It is indicated that more GeON and less GeOx (x < 2) are formed on the Ge surface during NH3-plasma treatment than the N2-plasma treatment, resulting in a high-quality high-k/Ge interface, because H atoms and NH radicals in NH3-plasma can enhance volatilization of the unstable low-k GeOx, creating high-quality GeON passivation layer. Moreover, more nitrogen incorporation in ZrON/GeON induced by NH3-plasma treatment can build a stronger N barrier and thus more effectively inhibit in-diffusion of O and Ti from high-k gate dielectric and out-diffusion of Ge. Project supported by the National Natural Science Foundation of China (Nos. 6127411261176100, 61404055).

  2. Interfacial properties of α / β-Bi2O3 homo-junction from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Li, Qiu-Yi; Zhao, Zong-Yan

    2015-10-01

    To construct hetero-/homo-junction is an effective way to improve the performance of photocatalyst. However, some basic and important issues about the underlying mechanism of this strategy still need to be further confirmed and explained. In the present work, the interfacial properties of α / β-Bi2O3 composite photocatalyst with homo-junction are in-depth investigated by density functional theory calculations. Owing to partially saturated dangling bonds, the electronic structure of interface model exhibits both the features of bulk and surface models. Importantly, the interfacial states are mainly arising from the layer of β-Bi2O3@Interface. At the interface of α / β-Bi2O3 homo-junction, the energy bands of β-Bi2O3 are relatively down-shifting compared with those of α-Bi2O3, resulting in form the staggered gaps (type II), which is very favorable for the improvement of photocatalytic performance. Moreover, the built-in electric field of homo-junction points from β-Bi2O3 layer to α-Bi2O3 layer under equilibrium, so the photon-generated electron-hole pairs can be spatially separated by the α / β-Bi2O3 homo-junction. Furthermore, to construct α / β-Bi2O3 homo-junction not only keep the advantageous of visible-light absorption of β-Bi2O3, but also improve the visible-light absorption of α-Bi2O3.

  3. Charge Transfer as a Probe for the Interfacial Properties of Quantum Dot-Ligand Complexes

    NASA Astrophysics Data System (ADS)

    Weinberg, David Joseph

    This dissertation describes the study of charge transfer interactions between colloidal quantum dots (QDs) and molecular redox partners in the context of both fundamental investigations of charge recombination mechanisms in nanocrystal-molecule systems, and as a technique to probe the properties of the QD ligand shell. Charge separation in a system of CdS nanocrystals and organic hole acceptors results in the formation of a spin-correlated radical ion pair. Interrogating this photogenerated species with EPR and magnetic field effect transient absorption techniques reveals that the charge recombination dynamics of this donor-acceptor system are dictated by the radical pair intersystem crossing mechanism on the nanosecond timescale. These experiments also indicate that the photoinjected electron localizes at a CdS QD surface trap state, and the coupling between the electron and hole in this spin-correlated system is low. Additional studies involving the CdS QDs and organic hole acceptors are proposed which would investigate the exchange of charge and energy within the nanocrystal organic adlayer. Collisional charge transfer interactions between substituted benzoquinone molecules and PbS QDs coated with mixed monolayers of oleic acid and perfluorodecanethiol are monitored via photoluminescence and transient absorption spectroscopies. These experiments reveal that partially fluorinated ligand shells are less permeable to solution phase molecules and offer greater protection of the nanocrystal surface than their aliphatic counterparts. Only a small amount of fluorinated surfactant ( 20% surface coverage) is necessary to profoundly change the permeability of the ligand shell, and the protective nature of these fluorinated molecules is likely a combination of the molecular volume and oleophobicity of these ligands. Follow up work is discussed which would elucidate the influence of solvent and extent of surfactant fluorination on the permeability of these ligand shells, as

  4. [Monitoring interfacial dynamics by pulsed laser techniques]. [Annual report, August 1, 1988--July 31, 1989

    SciTech Connect

    Richmond, G.

    1989-12-31

    Goal is the development and application of new optical methods to the study of dynamic processes at the electrode/electrolyte interface. The technique which was primarily focused on was second harmonic generation (SHG) because of its suitability for probing buried interfaces. A photothermal deflection spectroscopy station was also built for broad band study of the absorptivity of the interface. Dynamic processes initiated by either a fast potential step or a fast photoexcitation pulse was investigated. In the first case, metal/aqueous electrode systems were studied by time-resolved SHG. In the second, several photoactive materials of interest for solar energy devices were studied.

  5. Enhanced interfacial strength of carbon nanotube/copper nanocomposites via Ni-coating: Molecular-dynamics insights

    NASA Astrophysics Data System (ADS)

    Duan, Ke; Li, Li; Hu, Yujin; Wang, Xuelin

    2017-04-01

    The molecular bridging between carbon nanotube (CNT) within the meta matrix is hopeful for enhancing nanocomposite's mechanical performance. One of the main problems for nanocomposites is the inadequate bonding between nonstructural reinforcement and meta matrix. Ni-coating on CNT is an effective method to overcome the drawback of the inadequate strength, but the enhancing mechanism has not well interpreted yet. In this paper, the enhancing mechanism will be interpreted from the molecular-dynamics insights. The pullout process of CNT and Ni-coated CNT against copper matrix is investigated. The effects of geometric parameters, including CNT length and diameter, are taken into considerations and discussed. Results show that the interfacial strength is significantly improved after the Ni-coated CNT, which shows a good agreement with the experimental results available in the open literature. Besides, the sliding mechanism of Ni-coated CNTs against copper matrix is much more like a kind of friction sliding and directly related to the embedded zone. However, the pullout force of the CNT without Ni-coating is nearly proportional to its diameter, but independent of embedded length.

  6. Perfluorocarbon thin films and polymer brushes on stainless steel 316 L for the control of interfacial properties.

    PubMed

    Kruszewski, Kristen M; Gawalt, Ellen S

    2011-07-05

    Perfluorocarbon thin films and polymer brushes were formed on stainless steel 316 L (SS316L) to control the surface properties of the metal oxide. Substrates modified with the films were characterized using diffuse reflectance infrared Fourier transform spectroscopy (DRIFT), contact angle analysis, atomic force microscopy (AFM), and cyclic voltammetry (CV). Perfluorooctadecanoic acid (PFOA) was used to form thin films by self-assembly on the surface of SS316L. Polypentafluorostyrene (PFS) polymer brushes were formed by surface-initiated polymerization using SAMs of 16-phosphonohexadecanoic acid (COOH-PA) as the base. PFOA and PFS were effective in significantly reducing the surface energy and thus the interfacial wetting properties of SS316L. The SS316L control exhibited a surface energy of 38 mN/m compared to PFOA and PFS modifications, which had surface energies of 22 and 24 mN/m, respectively. PFOA thin films were more effective in reducing the surface energy of the SS316L compared to PFS polymer brushes. This is attributed to the ordered PFOA film presenting aligned CF(3) terminal groups. However, PFS polymer brushes were more effective in providing corrosion protection. These low-energy surfaces could be used to provide a hydrophobic barrier that inhibits the corrosion of the SS316L metal oxide surface.

  7. Tensile properties and interfacial bonding of multi-layered, high-purity titanium strips fabricated by ARB process.

    PubMed

    Ghafari-Gousheh, Soroush; Nedjad, Syamak Hossein; Khalil-Allafi, Jafar

    2015-11-01

    Severe plastic deformation (SPD) processing has shown very effective in promotion of mechanical properties of metals and alloys. In this study, the results of investigating mechanical properties and also inter-layer bond performance of accumulative roll bonded high purity titanium (HP-Ti) strips are presented. High purity titanium plates were severely deformed by use of a combination of cold rolling (CR) to a thickness reduction of approximately 87% and then accumulative roll bonding (ARB) for three cycles (N=3) at ambient temperature. Optical and scanning electron microscopy, tensile testing, and hardness measurements were conducted. The ARB strips exhibited lower tensile strength and ductility in comparison to cold rolled one which can basically be attributed to the poor function of the latest bonds established in the centerlines of the strips. Fractographic examinations revealed the interfacial de-bonding along the centerline between the layers having undergone roll bonding for just one cycle. It was while the interfaces having experienced roll bonding for more cycles showed much higher resistance against delaminating.

  8. Biofuels spills in surface waters - a laboratory investigation of mixing and interfacial dynamics

    NASA Astrophysics Data System (ADS)

    Wang, Xiaoxiang; Cotel, Aline

    2016-11-01

    There are increasing risks of spills of ethanol-based biofuels in aquatic environments, however the environmental impact of such accidents is poorly understood and no adequate mitigation strategies are in place today. The interaction of water and biofuels is a complex dynamical problem and we aim to quantify the physical processes involved in such dynamics. A solution of ethanol and glycol is used to represent a typical ethanol-based fuel. A small-scale Plexiglas tank has been designed to investigate the effect of natural conditions on the mixing of water and biofuels, e.g. slope angle, flow rate, wave amplitude and frequency in wind driven conditions. Our previous work showed that the existence of two distinct mixing regimes; a first turbulence-driven fast mixing regime and a second regime driven by interface instabilities. We investigate these mixing regimes under an extended range of physical parameters representing more natural configurations. Funded by NSF.

  9. Effect of interfacial layers on physical and electrical properties of dinaphtho[2,3-b:2‧,3‧-d]thiophene organic thin-film transistors

    NASA Astrophysics Data System (ADS)

    Shaari, Safizan; Naka, Shigeki; Okada, Hiroyuki

    2017-03-01

    We fabricated hexyl-substituted dinaphtho[2,3-b:2‧,3‧-d]thiophene (C6-DNT-V) organic thin-film transistors (OTFTs) with different interfacial layers. The interfacial layers comprised various types of polymers, polyimide, self-assembled monolayers, and high-κ materials. We investigated the effect of interfacial layers on the physical and electrical properties of C6-DNT-V OTFTs. The relationships between mobility and contact angle, threshold voltage and contact angle, on/off ratio and contact angle, mobility and X-ray diffraction intensity, and mobility and dielectric constant were investigated. We found that the contact angle strongly affected the threshold voltage, and the correlation coefficient was calculated to be 0.88. This is due to the fact that use of interfacial layers on the dielectric surface changes the contact angle and hence the surface energy. The altered surface energy will contribute to a change in the grain boundary of C6-DNT-V and affect the shift in threshold voltage. The relationships between other properties showed correlation coefficients of lower than 0.51.

  10. Single fiber push-out characterization of interfacial mechanical properties in unidirectional CVI-C/SiC composites by the nano-indentation technique

    NASA Astrophysics Data System (ADS)

    Zhang, Lifeng; Ren, Chengzu; Zhou, Changling; Xu, Hongzhao; Jin, Xinmin

    2015-12-01

    The characterization of interfaces in woven ceramic matrix composites is one of the most challenging problems in composite application. In this investigation, a new model material consisting of the chemical vapor infiltration unidirectional C/SiC composites with PyC fiber coating were prepared and evaluated to predict the interfacial mechanic properties of woven composites. Single fiber push-out/push-back tests with the Berkovich indenter were conducted on the thin sliced specimens using nano-indentation technique. To give a detailed illustration of the interfacial crack propagation and failure mechanism, each sector during the push-out process was analyzed at length. The test results show that there is no detectable difference between testing a fiber in a direct vicinity to an already tested fiber and testing a fiber in vicinity to not-pushed fibers. Moreover, the interface debonding and fiber sliding mainly occur at the PyC coating, and both the fiber and surrounding matrix have no plastic deformation throughout the process. Obtained from the load-displacement curve, the interfacial debonding strength (IDS) and friction stress (IFS) amount to, respectively, 35 ± 5 MPa and 10 ± 1 MPa. Based on the findings, the interfacial properties with PyC fiber coating can be predicted. Furthermore, it is expected to provide a useful guideline for the design, evaluation and optimal application of CVI-C/SiC.

  11. Influence of interfacial shear strength on the mechanical properties of SiC fiber reinforced reaction-bonded silicon nitride matrix composites

    NASA Technical Reports Server (NTRS)

    Bhatt, Ramakrishna T.

    1990-01-01

    The influence of fiber/matrix interface microstructure and interfacial shear strength on the mechanical properties of a fiber-reinforced ceramic composite was evaluated. The composite consisted of approximately 30 vol percent uniaxially aligned 142 microns diameter SiC fibers (Textron SCS-6) in a reaction-bonded Si3N4 matrix (SiC/RBSN). The interface microstructure was varied by controlling the composite fabrication conditions and by heat treating the composite in an oxidizing environment. Interfacial shear strength was determined by the matrix crack spacing method. The results of microstructural examination indicate that the carbon-rich coating provided with the as-produced SiC fibers was stable in composites fabricated at 1200 C in a nitrogen or in a nitrogen plus 4 percent hydrogen mixture for 40 hr. However this coating degraded in composites fabricated at 1350 C in N2 + 4 percent H2 for 40 and 72 hr and also in composites heat treated in an oxidizing environment at 600 C for 100 hr after fabrication at 1200 C in a nitrogen. It was determined that degradation occurred by carbon removal which in turn had a strong influence on interfacial shear strength and other mechanical properties. Specifically, as the carbon coating was removed, the composite interfacial shear strength, primary elastic modulus, first matrix cracking stress, and ultimate tensile strength decreased, but the first matrix cracking strain remained nearly the same.

  12. Interfacial bonding stability

    NASA Technical Reports Server (NTRS)

    Boerio, J.

    1984-01-01

    Interfacial bonding stability by in situ ellipsometry was investigated. It is found that: (1) gamma MPS is an effective primer for bonding ethylene vinyl acetate (EVA) to aluminum; (2) ellipsometry is an effective in situ technique for monitoring the stability of polymer/metal interfaces; (3) the aluminized back surface of silicon wafers contain significant amounts of silicon and may have glass like properties.

  13. Comparison of hydrolytic and non-hydrolytic atomic layer deposition chemistries: Interfacial electronic properties at alumina-silicon interfaces

    SciTech Connect

    Marstell, Roderick J.; Strandwitz, Nicholas C.

    2015-11-14

    We report the differences in the passivation and electronic properties of aluminum oxide (Al{sub 2}O{sub 3}) deposited on silicon via traditional hydrolytic atomic layer deposition (ALD) and non-hydrolytic (NH) ALD chemistries. Traditional films were grown using trimethylaluminum (TMA) and water and NHALD films grown using TMA and isopropanol at 300 °C. Hydrolytically grown ALD films contain a smaller amount of fixed charge than NHALD films (oxide fixed charge Q{sub f} {sub Traditional} = −8.1 × 10{sup 11 }cm{sup −2} and Q{sub f} {sub NHALD} = −3.6 × 10{sup 12 }cm{sup −2}), and a larger degree of chemical passivation than NHALD films (density of interface trap states, D{sub it} {sub Traditional} = 5.4 × 10{sup 11 }eV{sup −1 }cm{sup −2} and D{sub it} {sub NHALD} = 2.9 × 10{sup 12 }eV{sup −1 }cm{sup −2}). Oxides grown with both chemistries were found to have a band gap of 7.1 eV. The conduction band offset was 3.21 eV for traditionally grown films and 3.38 eV for NHALD. The increased D{sub it} for NHALD films may stem from carbon impurities in the oxide layer that are at and near the silicon surface, as evidenced by both the larger trap state time constant (τ{sub Traditional} = 2.2 × 10{sup −9} s and τ{sub NHALD} = 1.7 × 10{sup −7} s) and the larger carbon concentration. We have shown that the use of alcohol-based oxygen sources in NHALD chemistry can significantly affect the resulting interfacial electronic behavior presenting an additional parameter for understanding and controlling interfacial electronic properties at semiconductor-dielectric interfaces.

  14. Charge Recombination, Transport Dynamics, and Interfacial Effects in Organic Solar Cells

    SciTech Connect

    Heeger, Alan; Bazan, Guillermo; Nguyen, Thuc-Quyen; Wudl, Fred

    2015-02-12

    The need for renewable sources of energy is well known. Conversion of sunlight to electricity using solar cells is one of the most important opportunities for creating renewable energy sources. The research carried out under DE-FG02-08ER46535 focused on the science and technology of “Plastic” solar cells comprised of organic (i.e. carbon based) semiconductors. The Bulk Heterojunction concept involves a phase separated blend of two organic semiconductors each with dimensions in the nano-meter length scale --- one a material that functions as a donor for electrons and the other a material that functions as an acceptor for electrons. The nano-scale inter-penetrating network concept for “Plastic” solar cells was created at UC Santa Barbara. A simple measure of the impact of this concept can be obtained from a Google search which gives 244,000 “hits” for the Bulk Heterojunction solar cell. Research funded through this program focused on four major areas: 1. Interfacial effects in organic photovoltaics, 2. Charge transfer and photogeneration of mobile charge carriers in organic photovoltaics, 3. Transport and recombination of the photogenerated charge carriers in organic photovoltaics, 4. Synthesis of novel organic semiconducting polymers and semiconducting small molecules, including conjugated polyelectrolytes. Following the discovery of ultrafast charge transfer at UC Santa Barbara in 1992, the nano-organic (Bulk Heterojunction) concept was formulated. The need for a morphology comprising two interpenetrating bicontinuous networks was clear: one network to carry the photogenerated electrons (negative charge) to the cathode and one network to carry the photo-generated holes (positive charge) to the anode. This remarkable self-assembled network morphology has now been established using Transmission electron Microscopy (TEM) either in the Phase Contrast mode or via TEM-Tomography. The steps involved in delivering power from a solar cell to an external circuit

  15. Photoinduced Interfacial Electron Injection Dynamics in Dye-Sensitized Solar Cells under Photovoltaic Operating Conditions.

    PubMed

    Teuscher, Joël; Décoppet, Jean-David; Punzi, Angela; Zakeeruddin, Shaik M; Moser, Jacques-E; Grätzel, Michael

    2012-12-20

    We report a pump-probe spectroscopy study of electron injection rates in dye-sensitized solar cell (DSSC) devices. We examine the case of working devices employing an N719 ruthenium sensitizer and an iodide electrolyte. Electron injection is found to occur mainly on a sub-100 fs time scale, followed by a slower component with a lifetime of 26.9 ps, in accordance with previous reports on model samples. The amplitude of this latter component varies with electrolyte composition from 25 to 9%. The appearance of slower components in the electron injection dynamics may be attributed to an aggregated or weakly bound state of the surface-adsorbed N719 sensitizer. Further measurements are reported varying the cell light bias and load conditions, revealing no influence on electron injection dynamics. No other electron injection event is found to occur up to 1 ns. These results show no evidence for a slowdown of electron injection under working conditions compared to model systems for the electrolytes examined in this study.

  16. Development of DPD coarse-grained models: From bulk to interfacial properties

    NASA Astrophysics Data System (ADS)

    Solano Canchaya, José G.; Dequidt, Alain; Goujon, Florent; Malfreyt, Patrice

    2016-08-01

    A new Bayesian method was recently introduced for developing coarse-grain (CG) force fields for molecular dynamics. The CG models designed for dissipative particle dynamics (DPD) are optimized based on trajectory matching. Here we extend this method to improve transferability across thermodynamic conditions. We demonstrate the capability of the method by developing a CG model of n-pentane from constant-NPT atomistic simulations of bulk liquid phases and we apply the CG-DPD model to the calculation of the surface tension of the liquid-vapor interface over a large range of temperatures. The coexisting densities, vapor pressures, and surface tensions calculated with different CG and atomistic models are compared to experiments. Depending on the database used for the development of the potentials, it is possible to build a CG model which performs very well in the reproduction of the surface tension on the orthobaric curve.

  17. Development of DPD coarse-grained models: From bulk to interfacial properties.

    PubMed

    Solano Canchaya, José G; Dequidt, Alain; Goujon, Florent; Malfreyt, Patrice

    2016-08-07

    A new Bayesian method was recently introduced for developing coarse-grain (CG) force fields for molecular dynamics. The CG models designed for dissipative particle dynamics (DPD) are optimized based on trajectory matching. Here we extend this method to improve transferability across thermodynamic conditions. We demonstrate the capability of the method by developing a CG model of n-pentane from constant-NPT atomistic simulations of bulk liquid phases and we apply the CG-DPD model to the calculation of the surface tension of the liquid-vapor interface over a large range of temperatures. The coexisting densities, vapor pressures, and surface tensions calculated with different CG and atomistic models are compared to experiments. Depending on the database used for the development of the potentials, it is possible to build a CG model which performs very well in the reproduction of the surface tension on the orthobaric curve.

  18. Crossing Interfacial Frontiers: Surface Chemical Dynamics at the Temporal and Spatial Limit (435th Brookhaven Lecture)

    SciTech Connect

    Camillone III, Nicholas

    2008-04-16

    Surface chemical reactions are ubiquitous in nature and industry: they have been used successfully to remove environmental pollutants, fabricate microelectronics, and produce vital chemicals such as fertilizer, fuel and food. But understanding the chemical dynamics of these reactions is limited, and the ability to study real-time surface chemistry is just being developed. The lecturer will discuss recent results of studies of the oxidation of carbon monoxide on the surface of palladium, which have resulted in new insights into molecule-molecule and molecule-surface interactions. In addition, he will describe a new project at the Center for Functional Nanomaterials that combines ultra-fast laser excitation with a new, state-of-the-art scanning tunneling microscope to probe electronic excitation and photo-induced chemistry at surfaces. It will have a resolution in both space and time that will allow the speaker and his colleagues to watch fast chemical processes at a molecule's eye-view.

  19. Coupled dynamics of interfacial waves and bed forms in fluid muds over erodible seabeds in oscillatory flows

    NASA Astrophysics Data System (ADS)

    Trowbridge, J. H.; Traykovski, P.

    2015-08-01

    Recent field investigations of the damping of ocean surface waves over fluid muds have revealed waves on the interface between the thin layer of fluid mud and the overlying much thicker column of clear water, accompanied by bed forms on the erodible seabed beneath the fluid mud. The frequencies and wavelengths of the observed interfacial waves are qualitatively consistent with the linear dispersion relationship for long interfacial waves, but the forcing mechanism is not known. To understand the forcing, a linear model is proposed, based on the layer-averaged hydrostatic equations for the fluid mud, together with the Meyer-Peter-Mueller equation for the sediment transport within the underlying seabed, both subject to oscillatory forcing by the surface waves. If the underlying seabed is nonerodible and flat, the model indicates parametric instability to interfacial waves, but the threshold for instability is not met by the observations. If the underlying seabed is erodible, the model indicates that perturbations to the seabed elevation in the presence of the oscillatory forcing create interfacial waves, which in turn produce stresses within the fluid mud that force a net transport of sediment within the seabed toward the bed form crests, thus causing growth of both bed forms and interfacial waves. The frequencies, wavelengths, and growth rates are in qualitative agreement with the observations. A competition between mixing created by the interfacial waves and gravitational settling might control the thickness, density, and viscosity of the fluid muds during periods of strong forcing.

  20. Molecular simulations of the n -alkane liquid-vapor interface: interfacial properties and their long range corrections.

    PubMed

    Ibergay, C; Ghoufi, A; Goujon, F; Ungerer, P; Boutin, A; Rousseau, B; Malfreyt, P

    2007-05-01

    Monte Carlo simulations have been performed to study the interfacial properties of the liquid-vapor interface of alkanes. We highlight the chemical equilibrium of the liquid-vapor interface by calculating a local chemical potential including the appropriate long-range corrections profiles. We extend the "test-area" (TA) technique developed by Gloor [J. Chem. Phys. 123, 134703 (2005)] on Lennard-Jones and square-well fluids to molecular systems. We establish both operational expressions of the TA approach for the calculation of the surface tension profile and the corresponding long-range corrections by underlining the approximations used. We compare the results between the different operational expressions of the surface tension and focus on the truncation procedures to explain the difference between the different techniques using either the potential or force equations. We make the results of surface tension identical between the different methods by using consistent potential and force equations. In the case of a relatively small cutoff, we propose to show that the Irving-Kirkwood definition and TA methods lead to the same value of the surface tension under condition that appropriate long-range corrections be included in the calculation. We end this paper by calculation of the entropy change profile and a comparison with experiments.

  1. Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations

    PubMed Central

    Zhong, Hongxia; Quhe, Ruge; Wang, Yangyang; Ni, Zeyuan; Ye, Meng; Song, Zhigang; Pan, Yuanyuan; Yang, Jinbo; Yang, Li; Lei, Ming; Shi, Junjie; Lu, Jing

    2016-01-01

    Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a comprehensive ab initio study of the interfacial properties of a series of monolayer (ML) and bilayer (BL) MoS2-metal contacts (metal = Sc, Ti, Ag, Pt, Ni, and Au). A comparison between the calculated and observed Schottky barrier heights (SBHs) suggests that many-electron effects are strongly suppressed in channel 2D MoS2 due to a charge transfer. The extensively adopted energy band calculation scheme fails to reproduce the observed SBHs in 2D MoS2-Sc interface. By contrast, an ab initio quantum transport device simulation better reproduces the observed SBH in 2D MoS2-Sc interface and highlights the importance of a higher level theoretical approach beyond the energy band calculation in the interface study. BL MoS2-metal contacts generally have a reduced SBH than ML MoS2-metal contacts due to the interlayer coupling and thus have a higher electron injection efficiency. PMID:26928583

  2. Graphene scavenges free radicals to synergistically enhance structural properties in a gamma-irradiated polyethylene composite through enhanced interfacial interactions.

    PubMed

    Kolanthai, Elayaraja; Bose, Suryasarathi; Bhagyashree, K S; Bhat, S V; Asokan, K; Kanjilal, D; Chatterjee, Kaushik

    2015-09-21

    A unique strategy for scavenging free radicals in situ on exposure to gamma irradiation in polyethylene (PE) nanocomposites is presented. Blends of ultra-high molecular weight PE and linear low-density PE (PEB) and their nanocomposites with graphene (GPEB) were prepared by melt mixing to develop materials for biomedical implants. The effect of gamma irradiation on the microstructure and mechanical properties was systematically investigated. The neat blend and the nanocomposite were subjected to gamma-ray irradiation in order to improve the interfacial adhesion between PE and graphene sheets. Structural and thermal characterization revealed that irradiation induced crosslinking and increased the crystallinity of the polymer blend. The presence of graphene further enhanced the crystallinity via crosslinks between the polymer matrix and the filler on irradiation. Graphene was found to scavenge free radicals as confirmed by electron paramagnetic resonance spectroscopy. Irradiation of graphene-containing polymer composites resulted in the largest increase in modulus and hardness compared to either irradiation or addition of graphene to PEB alone. This study provides new insight into the role of graphene in polymer matrices during irradiation and suggests that irradiated graphene-polymer composites could emerge as promising materials for use as articulating surfaces in biomedical implants.

  3. Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations.

    PubMed

    Zhong, Hongxia; Quhe, Ruge; Wang, Yangyang; Ni, Zeyuan; Ye, Meng; Song, Zhigang; Pan, Yuanyuan; Yang, Jinbo; Yang, Li; Lei, Ming; Shi, Junjie; Lu, Jing

    2016-03-01

    Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a comprehensive ab initio study of the interfacial properties of a series of monolayer (ML) and bilayer (BL) MoS2-metal contacts (metal = Sc, Ti, Ag, Pt, Ni, and Au). A comparison between the calculated and observed Schottky barrier heights (SBHs) suggests that many-electron effects are strongly suppressed in channel 2D MoS2 due to a charge transfer. The extensively adopted energy band calculation scheme fails to reproduce the observed SBHs in 2D MoS2-Sc interface. By contrast, an ab initio quantum transport device simulation better reproduces the observed SBH in 2D MoS2-Sc interface and highlights the importance of a higher level theoretical approach beyond the energy band calculation in the interface study. BL MoS2-metal contacts generally have a reduced SBH than ML MoS2-metal contacts due to the interlayer coupling and thus have a higher electron injection efficiency.

  4. The changes in electrical and interfacial properties of polyimide exposed to dielectric barrier discharge in SF₆ medium.

    PubMed

    Alisoy, Hafiz Z; Koseoglu, Murat

    2013-01-01

    The formation mechanism of space charges in polyimide (PI) which was exposed to dielectric barrier discharge (DBD) in SF6 medium and the effects of the space charges on interfacial and electrical properties of PI were investigated. The variation of normalized surface charge density on PI sample was calculated and illustrated for different DBD exposure times. The surface potential was measured to determine the effect of the space charges on the sample. Then, the contact angle values were measured to obtain the relation between the surface energy and the surface charge density. The expressions for the total charge and the concentration of trapped electrons were derived by using Poisson and continuity equations at stationary state. The space charges were determined experimentally by using thermally stimulated depolarization current (TSDC) method. Also, SEM image and FTIR spectrum of virgin and treated samples were presented to observe the structural variations. It was seen that the approach for the formation mechanism of the space charges agreed with the experimental data. However, it was concluded particularly for the short-time DBD treatments that the space charges accumulated in the sample should be considered besides the effects of surface functionalization in the determination of the surface energy.

  5. The Changes in Electrical and Interfacial Properties of Polyimide Exposed to Dielectric Barrier Discharge in SF6 Medium

    PubMed Central

    Alisoy, Hafiz Z.; Koseoglu, Murat

    2013-01-01

    The formation mechanism of space charges in polyimide (PI) which was exposed to dielectric barrier discharge (DBD) in SF6 medium and the effects of the space charges on interfacial and electrical properties of PI were investigated. The variation of normalized surface charge density on PI sample was calculated and illustrated for different DBD exposure times. The surface potential was measured to determine the effect of the space charges on the sample. Then, the contact angle values were measured to obtain the relation between the surface energy and the surface charge density. The expressions for the total charge and the concentration of trapped electrons were derived by using Poisson and continuity equations at stationary state. The space charges were determined experimentally by using thermally stimulated depolarization current (TSDC) method. Also, SEM image and FTIR spectrum of virgin and treated samples were presented to observe the structural variations. It was seen that the approach for the formation mechanism of the space charges agreed with the experimental data. However, it was concluded particularly for the short-time DBD treatments that the space charges accumulated in the sample should be considered besides the effects of surface functionalization in the determination of the surface energy. PMID:23844414

  6. Study on the interfacial adhesion property of low-k thin film by the surface acoustic waves with cohesive zone model

    NASA Astrophysics Data System (ADS)

    Xiao, Xia; Qi, Haiyang; Tao, Ye; Kikkawa, Takamaro

    2016-12-01

    The cohesive zone model being increasingly used in discrete fracture processes simulation is adopted to study the interfacial adhesion property of low dielectric constant film deposited on the silicon substrate in this work. The two parameters, maximum normal traction and normal interface characteristic length in cohesive zone model, are taken into account to calculate the theoretical surface acoustic wave dispersion curves. Broadband surface acoustic wave signals with effective frequency up to 200 MHz are generated by short pulse ultraviolet laser source and detected by a piezoelectric transducer. The interfacial adhesion properties of dense and porous films determined accurately by matching the experimental dispersion curves with the calculated theoretical dispersion curves are 10.7 PPa/m and 2.8 PPa/m, respectively. The results show that the adhesion quality of dense low dielectric constant film is better than that of the porous. The study exhibits that the adhesion properties determined by improved laser-generated surface acoustic wave technique have the same trends with the test results of the nanoscratch technique, which indicates that the surface acoustic wave technique with cohesive zone model is a promising and nondestructive method for determining interfacial adhesion properties between low dielectric constant film and substrate.

  7. Mixing antiferromagnets to tune NiFe-[IrMn/FeMn] interfacial spin-glasses, grains thermal stability, and related exchange bias properties

    SciTech Connect

    Akmaldinov, K.; Ducruet, C.; Portemont, C.; Joumard, I.; Prejbeanu, I. L.; Dieny, B.; Baltz, V.

    2014-05-07

    Spintronics devices and in particular thermally assisted magnetic random access memories require a wide range of ferromagnetic/antiferromagnetic (F/AF) exchange bias (EB) properties and subsequently of AF materials to fulfil diverse functionality requirements for the reference and storage. For the reference layer, large EB energies and high blocking temperature (T{sub B}) are required. In contrast, for the storage layer, mostly moderate T{sub B} are needed. One of the present issues is to find a storage layer with properties intermediate between those of IrMn and FeMn and in particular: (i) with a T{sub B} larger than FeMn for better stability at rest-T but lower than IrMn to reduce power consumption at write-T and (ii) with improved magnetic interfacial quality, i.e., with reduced interfacial glassy character for lower properties dispersions. To address this issue, the EB properties of F/AF based stacks were studied for various mixed [IrMn/FeMn] AFs. In addition to EB loop shifts, the F/AF magnetic interfacial qualities and the AF grains thermal stability are probed via measurements of the low- and high-temperature contributions to the T{sub B} distributions, respectively. A tuning of the above three parameters is observed when evolving from IrMn to FeMn via [IrMn/FeMn] repetitions.

  8. Single Molecule Spectroelectrochemistry of Interfacial Charge Transfer Dynamics In Hybrid Organic Solar Cell

    SciTech Connect

    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 that 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

  9. New insights into the Mo/Cu(In,Ga)Se2 interface in thin film solar cells: Formation and properties of the MoSe2 interfacial layer

    NASA Astrophysics Data System (ADS)

    Klinkert, T.; Theys, B.; Patriarche, G.; Jubault, M.; Donsanti, F.; Guillemoles, J.-F.; Lincot, D.

    2016-10-01

    Being at the origin of an ohmic contact, the MoSe2 interfacial layer at the Mo/Cu(In,Ga)Se2 interface in CIGS (Cu(In,Ga)Se2 and related compounds) based solar cells has allowed for very high light-to-electricity conversion efficiencies up to 22.3%. This article gives new insights into the formation and the structural properties of this interfacial layer. Different selenization-steps of a Mo covered glass substrate prior to the CIGS deposition by co-evaporation led to MoSe2 interfacial layers with varying thickness and orientation, as observed by x-ray diffraction and atomic resolution transmission electron microscopy. A novel model based on the anisotropy of the Se diffusion coefficient in MoSe2 is proposed to explain the results. While the series resistance of finished CIGS solar cells is found to correlate with the MoSe2 orientation, the adhesion forces between the CIGS absorber layer and the Mo substrate stay constant. Their counter-intuitive non-correlation with the configuration of the MoSe2 interfacial layer is discussed and related to work from the literature.

  10. New insights into the Mo/Cu(In,Ga)Se2 interface in thin film solar cells: Formation and properties of the MoSe2 interfacial layer.

    PubMed

    Klinkert, T; Theys, B; Patriarche, G; Jubault, M; Donsanti, F; Guillemoles, J-F; Lincot, D

    2016-10-21

    Being at the origin of an ohmic contact, the MoSe2 interfacial layer at the Mo/Cu(In,Ga)Se2 interface in CIGS (Cu(In,Ga)Se2 and related compounds) based solar cells has allowed for very high light-to-electricity conversion efficiencies up to 22.3%. This article gives new insights into the formation and the structural properties of this interfacial layer. Different selenization-steps of a Mo covered glass substrate prior to the CIGS deposition by co-evaporation led to MoSe2 interfacial layers with varying thickness and orientation, as observed by x-ray diffraction and atomic resolution transmission electron microscopy. A novel model based on the anisotropy of the Se diffusion coefficient in MoSe2 is proposed to explain the results. While the series resistance of finished CIGS solar cells is found to correlate with the MoSe2 orientation, the adhesion forces between the CIGS absorber layer and the Mo substrate stay constant. Their counter-intuitive non-correlation with the configuration of the MoSe2 interfacial layer is discussed and related to work from the literature.

  11. Effects of ultrathin AlAs interfacial layer on the structure and optical properties of GaInP epilayer grown on germanium

    NASA Astrophysics Data System (ADS)

    Jia, S. P.; Chen, G. F.; He, W.; Dai, P.; Chen, J. X.; Lu, S. L.; Yang, H.

    2014-10-01

    Structure and optical properties of GaInP epilayer with the ultrathin interfacial layers grown on germanium by metal-organic vapor-phase epitaxy (MOVPE) were characterized by high resolution transmission electron microscopy (HRTEM), photoluminescence (PL), Raman as well as surface morphology measurement. A five angstroms (5 Å) AlAs interfacial layer results in the decrease of PL intensity arising from the emission of [Ge(Ga,In) - V(Ga,In)] complex. With the incorporation of AlAs interfacial layer, an increased ordered degree of GaInP epilayer is observed. On the basis of the combination of step-terrace-reconstruction (STR) mode with the dimer-induced-stress model, a CuPt-B type ordering of GaInP which is related to AlAs reconstruction with 2× periodicity process is proposed to explain this effect. Long range order occurs as a consequence of the minimization of the strain energy with increased interfacial layer thickness from 5 Å to 5 nm.

  12. Dynamic Deformation Properties of Energetic Composite Materials

    DTIC Science & Technology

    2002-12-01

    the dynamic mechanical properties and detonation of energetic materials. It also included some preliminary data on the effect of particle size on the...study of the dynamic mechanical properties and detonation of energetic materials. It also included some preliminary data on the effect of particle size...qualitative only. 33 5. DEFLAGRATION-TO- DETONATION (DDT) STUDIES As part of an on-going programme to investigate the properties of ultrafine energetic

  13. Aqua Ions-Graphene Interfacial and Confinement Behavior: Insights from isobaric-isothermal molecular dynamics

    SciTech Connect

    Chialvo, Ariel A; Cummings, Peter T

    2011-01-01

    We carry out a systematic micro-structural characterization of the solidfluid interface (SFI) of water and simple metal chloride aqueous solutions in contact with a free standing plate or with two such plates separated by an inter-plate distance 0 ! h( ) ! 30 at ambient conditions via isothermalisobaric molecular dynamics. With this characterization we target the interrogation of the system in search for answers to fundamental questions regarding the structure of the external and internal (confined) SFI s, the effect of the differential hydration behavior among species and its link to species expulsion from confinement. For water at ambient conditions we found that the structure of the external SFI s is independent of the interplate distance h in the range 0 ! h( ) ! 30 , i.e., the absence of wallmediated correlation effects between external and internal SFI s, and that for h < 9 the slit-pores de-wet. Moreover, we observed a selective expulsion of ions caused by the differential hydration between the anion and the cations with a consequent charging of the slit-pore. All these observations were interpreted in terms of the axial profiles for precisely defined order parameters including tetrahedral configuration, hydrogen bonding, and species coordination numbers.

  14. Carvacrol affects interfacial, structural and transfer properties of chitosan coatings applied onto polyethylene.

    PubMed

    Kurek, Mia; Brachais, Claire-Hélène; Sčetar, Mario; Voilley, Andrée; Galić, Kata; Couvercelle, Jean-Pierre; Debeaufort, Frédéric

    2013-08-14

    Different chitosan coating solutions were tested with the aim of investigating their adhesion and wettability onto polyethylene film to improve packaging performance and provide antimicrobial properties. Surface wetting kinetics was monitored by contact angle measurements. Addition of ethanol and carvacrol improved wettability and adhesion of the thin chitosan layer. Structure, water vapour, O2, CO2 and air permeabilities of self supported chitosan films and coated polyethylene were determined. The formation of a thin chitosan layer on polyethylene improved gas barrier properties decreasing the Permeability Coefficient for oxygen and carbon dioxide ( [Formula: see text] , [Formula: see text] ) from 100 to 10,000 times. Presence of carvacrol in the chitosan coating layer increased [Formula: see text] , [Formula: see text] and Pair by a factor of ten. Moreover, it influenced film microstructure. However chitosan was shown to be good gas barrier film in the dry state.

  15. Amorphous alumina thin films deposited on titanium: Interfacial chemistry and thermal oxidation barrier properties

    SciTech Connect

    Baggetto, Loic; Charvillat, Cedric; Thebault, Yannick; Esvan, Jerome; Lafont, Marie-Christine; Scheid, Emmanuel; Veith, Gabriel M.; Vahlas, Constantin

    2015-12-02

    Ti/Al2O3 bilayer stacks are used as model systems to investigate the role of atomic layer deposition (ALD) and chemical vapor deposition (CVD) to prepare 30-180 nm thick amorphous alumina films as protective barriers for the medium temperature oxidation (500-600⁰C) of titanium, which is employed in aeronautic applications. X-ray diffraction (XRD), transmission electron microscopy (TEM) with selected area electron diffraction (SAED), and X-ray photoelectron spectroscopy (XPS) results show that the films produced from the direct liquid injection (DLI) CVD of aluminum tri-isopropoxide (ATI) are poor oxygen barriers. The films processed using the ALD of trimethylaluminum (TMA) show good barrier properties but an extensive intermixing with Ti which subsequently oxidizes. In contrast, the films prepared from dimethyl aluminum isopropoxide (DMAI) by CVD are excellent oxygen barriers and show little intermixing with Ti. Overall, these measurements correlate the effect of the alumina coating thickness, morphology, and stoichiometry resulting from the preparation method to the oxidation barrier properties, and show that compact and stoichiometric amorphous alumina films offer superior barrier properties.

  16. Amorphous alumina thin films deposited on titanium: Interfacial chemistry and thermal oxidation barrier properties

    DOE PAGES

    Baggetto, Loic; Charvillat, Cedric; Thebault, Yannick; ...

    2015-12-02

    Ti/Al2O3 bilayer stacks are used as model systems to investigate the role of atomic layer deposition (ALD) and chemical vapor deposition (CVD) to prepare 30-180 nm thick amorphous alumina films as protective barriers for the medium temperature oxidation (500-600⁰C) of titanium, which is employed in aeronautic applications. X-ray diffraction (XRD), transmission electron microscopy (TEM) with selected area electron diffraction (SAED), and X-ray photoelectron spectroscopy (XPS) results show that the films produced from the direct liquid injection (DLI) CVD of aluminum tri-isopropoxide (ATI) are poor oxygen barriers. The films processed using the ALD of trimethylaluminum (TMA) show good barrier properties butmore » an extensive intermixing with Ti which subsequently oxidizes. In contrast, the films prepared from dimethyl aluminum isopropoxide (DMAI) by CVD are excellent oxygen barriers and show little intermixing with Ti. Overall, these measurements correlate the effect of the alumina coating thickness, morphology, and stoichiometry resulting from the preparation method to the oxidation barrier properties, and show that compact and stoichiometric amorphous alumina films offer superior barrier properties.« less

  17. Maximizing integrated optical and electrical properties of a single ZnO nanowire through native interfacial doping.

    PubMed

    Ding, Huaiyi; Pan, Nan; Ma, Chao; Wu, Yukun; Li, Junwen; Cai, Hongbing; Zhang, Kun; Zhang, Guanghui; Ren, Wenzhen; Li, Jianqi; Luo, Yi; Wang, Xiaoping; Hou, J G

    2014-05-21

    A native interfacial doping layer introduced in core-shell type ZnO nano-wires by a simple vapor phase re-growth procedure endows the produced nano-wires with both excellent electrical and optical performances compared to conventional homogeneous ZnO nanowires. The unique Zn-rich interfacial structure in the core-shell nanowires plays a crucial role in the outstanding performances.

  18. PRODAN dual emission feature to monitor BHDC interfacial properties changes with the external organic solvent composition.

    PubMed

    Agazzi, Federico M; Rodriguez, Javier; Falcone, R Dario; Silber, Juana J; Correa, N Mariano

    2013-03-19

    We have investigated the water/benzyl-n-hexadecyldimethylammonium chloride (BHDC)/n-heptane:benzene reverse micelles (RMs) interfaces properties using 6-propionyl-2-(N,N-dimethyl)aminonaphthalene, PRODAN, as molecular probe. We have used absorption and emission (steady-state and time-resolved) spectroscopy of PRODAN to monitor the changes in the RMs interface functionalities upon changing the external organic solvent blend. We demonstrate that PRODAN is a useful probe to investigate how the external solvent composition affects the micelle interface properties. Our results show that changes in the organic solvent composition in water/BHDC/n-heptane:benzene RMs have a dramatic effect on the photophysics of PRODAN. Thus, increasing the aliphatic solvent content over the aromatic one produces PRODAN partition and PRODAN intramolecular electron transfer (ICT) processes. Additionally, the water presence in these RMs makes the PRODAN ICT process favored with the consequent decreases in the LE emission intensity and a better definition of the charge transfer (CT) band. All this evidence suggests that the benzene molecules are expelled out of the interface, and the water-BHDC interactions are stronger with more presence of water molecules in the polar part of the interface. Thus, we demonstrate that a simple change in the composition of the external phase promotes remarkable changes in the RMs interface. Finally, the results obtained with PRODAN together with those reported in a previous work in our lab reveal that the external phase is important when trying to control the properties of RMs interface. It should be noted that the external phase itself, besides the surfactant and the polar solvent sequestrated, is a very important control variable that can play a key role if we consider smart application of these RMs systems.

  19. Molecular assembly, interfacial rheology and foaming properties of oligofructose fatty acid esters.

    PubMed

    van Kempen, Silvia E H J; Schols, Henk A; van der Linden, Erik; Sagis, Leonard M C

    2014-01-01

    Two major types of food-grade surfactants used to stabilize foams are proteins and low molecular weight (LMW) surfactants. Proteins lower the surface tension of interfaces and tend to unfold and stabilize the interface by the formation of a visco-elastic network, which leads to high surface moduli. In contrast, LMW surfactants lower the surface tension more than proteins, but do not form interfaces with a high modulus. Instead, they stabilize the interface through the Gibbs-Marangoni mechanism that relies on rapid diffusion of surfactants, when surface tension gradients develop as a result of deformations of the interface. A molecule than can lower the surface tension considerably, like a LMW surfactant, but also provide the interface with a high modulus, like a protein, would be an excellent foam stabilizer. In this article we will discuss molecules with those properties: oligofructose fatty acid esters, both in pure and mixed systems. First, we will address the synthesis and structural characterization of the esters. Next, we will address self-assembly and rheological properties of air/water interfaces stabilized by the esters. Subsequently, this paper will deal with mixed systems of mono-esters with either di-esters and lauric acid, or proteins. Then, the foaming functionality of the esters is discussed.

  20. Synthesis and interfacial properties of monoacyl glyceric acids as a new class of green surfactants.

    PubMed

    Fukuoka, Tokuma; Ikeda, Shintaro; Habe, Hiroshi; Sato, Shun; Sakai, Hideki; Abe, Masahiko; Kitamoto, Dai; Sakaki, Keiji

    2012-01-01

    Glyceric acid (GA) is one of the most promising functional hydroxyl acids, and it is abundantly obtained from glycerol by a bioprocess using acetic acid bacteria. In this study, several monoacyl GAs were synthesized by esterification of GA and saturated fatty acyl chlorides (C12, C14, C16, and C18), forming a new class of bio-based surfactants. By the present method, a mixture of two isomers, namely 2-O-acyl and 3-O-acyl GAs, was produced, in which the 2-O-acyl derivatives were obtained as a major product. These isomers were isolated, and their surface-active properties were investigated for the first time. The surface tensions of 2-O-acyl GAs with different chain lengths were determined by the Wilhelmy method. At concentrations below 10(-4) M, the 2-O-acyl GAs exhibited higher surface-active properties compared to commercially available synthetic surfactants. For example, 2-O-lauroyl GA reduced the surface tension of water to around 25 mN/m above the critical micelle concentration (3.0×10(-4) M). In addition, 2-O-acyl derivatives showed higher surface-tension-lowering activity than 3-O-acyl GAs. The monoacyl GAs synthesized herein can potentially be used as "green surfactants."

  1. The effect of interfacial octahedral behavior on magnetic properties in ultrathin manganite films

    NASA Astrophysics Data System (ADS)

    Moon, Eun Ju; Cheng, X. M.; Keavney, D. J.; May, S. J.

    2013-03-01

    In ABO3 perovskites, the rotation and distortions of BO6 octahedra lead to crystal symmetric variants of the basic perovskite structure. The rotation angles play a role in magnetic exchange with previous work demonstrating a clear relationship between bond angles and ordering temperatures. Recent work has shown that heteroepitaxial oxide films can be stabilized with non-equilibrium crystal structures due to structural coupling of octahedral behavior across the substrate/film interface. However, it is not yet apparent how the crystal symmetry across a heteroepitaxial oxide interface contributes to magnetic properties. Here, we report on the effect of crystal symmetry in La0.67Sr0.33MnO3 (LSMO), a canonical magnetic oxide, grown using molecular beam epitaxy on different symmetric substrates with similar lattice parameters. For this study, we have used x-ray magnetic circular dichroism, transport, and magnetoresistance measurements to explore the magnetic properties of ultrathin LSMO films for a direct comparison of magnetic behavior in isocompositional perovskites with different octahedral behavior. Work at Drexel Univ. supported by the U.S. ARO (W911NF-12-1-0132). Work at the Advanced Photon Source supported by the U.S. DOE, Office of Basic Energy Sciences (DE-AC02-06CH11357). Work at Bryn Mawr College supported by NSF DMR-1053854.

  2. Antibiofilm Properties of Interfacially Active Lipase Immobilized Porous Polycaprolactam Prepared by LB Technique

    PubMed Central

    Prabhawathi, Veluchamy; Boobalan, Thulasinathan; Sivakumar, Ponnurengam Malliappan; Doble, Mukesh

    2014-01-01

    Porous biomaterial is the preferred implant due to the interconnectivity of the pores. Chances of infection due to biofilm are also high in these biomaterials because of the presence of pores. Although biofilm in implants contributes to 80% of human infections [1], there are no commercially available natural therapeutics against it. In the current study, glutaraldehyde cross linked lipase was transferred onto a activated porous polycaprolactam surface using Langmuir-Blodgett deposition technique, and its thermostability, slimicidal, antibacterial, biocompatibility and surface properties were studied. There was a 20% increase in the activity of the covalently crosslinked lipase when compared to its free form. This immobilized surface was thermostable and retained activity and stability until 100°C. There was a 2 and 7 times reduction in carbohydrate and 9 and 5 times reduction in biofilm protein of Staphylococcus aureus and Escherichia coli respectively on lipase immobilized polycaprolactam (LIP) when compared to uncoated polycaprolactam (UP). The number of live bacterial colonies on LIP was four times less than on UP. Lipase acted on the cell wall of the bacteria leading to its death, which was confirmed from AFM, fluorescence microscopic images and amount of lactate dehydrogenase released. LIP allowed proliferation of more than 90% of 3T3 cells indicating that it was biocompatible. The fact that LIP exhibits antimicrobial property at the air-water interface to hydrophobic as well as hydrophilic bacteria along with lack of cytotoxicity makes it an ideal biomaterial for biofilm prevention in implants. PMID:24798482

  3. The influence of interfacial properties on two-phase liquid flow of organic contaminants in groundwater. Progress report, January 1, 1991--August 31, 1991

    SciTech Connect

    Hayes, K.F.; Demond, A.H.

    1991-08-01

    An improved understanding of the factors influencing the movement of a separate organic liquid phase in groundwater aquifers is important to the US Department of Energy`s efforts to alleviate groundwater contamination by many common solvents. The overall objective of this project is to investigate how changes in interfacial chemical properties affect two-phase flow relationships. Specifically, the objective is to develop a quantitative theory that will enable the prediction of changes in the capillary pressure-saturation relationship, a fundamental constitutive relationship in multiphase flow modeling, from changes in interfacial properties through a knowledge of their effect on wettability. The work over the past eight months of the project summarized here shows the interrelationship between the surface chemical properties of sorption, electrophoretic mobility, contact angle, surface tension and capillary pressure, and how the effects on capillary pressure might be predicted on the basis of surface tension and contact angle. The model system we have been examining consists of o-xylene, water, silica sand, and cetyltrimethylammonium bromide (CTAB), in which all three interfacial tensions of the system change.

  4. Interfacial microstructure and mechanical properties of brazed aluminum / stainless steel - joints

    NASA Astrophysics Data System (ADS)

    Fedorov, V.; Elßner, M.; Uhlig, T.; Wagner, G.

    2017-03-01

    Due to the demand of mass and cost reduction, joints based on dissimilar metals become more and more interesting. Especially there is a high interest for joints between stainless steel and aluminum, often necessary for example for automotive heat exchangers. Brazing offers the possibilities to manufacture several joints in one step at, in comparison to fusion welding, lower temperatures. In the recent work, aluminum / stainless steel - joints are produced by induction brazing using an AlSi10 filler and a non-corrosive flux. The mechanical properties are determined by tensile shear tests as well as fatigue tests at ambient and elevated temperatures. The microstructure of the brazed joints and the fracture surfaces of the tested samples are investigated by SEM.

  5. The effective mechanical properties and the interfacial characterization of CNT reinforced nanocomposites

    NASA Astrophysics Data System (ADS)

    Sadeghi, H.; Naghdabadi, R.

    2009-03-01

    A small volume fraction of Carbon Nanotubes (CNTs) added in a polymeric matrix increases significantly the mechanical properties of the polymers. It is experimentally determined from the TEM images of CNT-based nanocomposites that nanotubes don't stand straight in their embedded matrix and they have some curvature in their shape. The load transfer mechanism between CNT and polymer matrix is also one of the most important issues which is not understood explicitly, yet. In this paper a wavy Single Walled Carbon Nanotube (SWCNT) is modeled as inclusion in a polymer matrix and its effective mechanical properties is studied. This model is based on using 3-D Representive Volume Element (RVE) with long wavy CNT inclusions. The CNT is modeled as a continuum hollow cylindrical shape elastic material with some curvature in its shape. The effect of the waviness of the CNT inclusions and its parameters is studied. We used a new approach in the modeling of interaction between the CNT/matrix at the interface. This approach consists of modeling the physical interaction between CNT and polymeric matrix from point of view of the classical contact phenomenon between two flexible bodies. The results of this new approach are compared with perfectly bonded interface and also those obtained from the rule of mixtures. Results show that the Effective Young Modulus (EYM) of the CNT-based nanocomposites for modeling the interaction of CNT/polymer from the point of view of classical contact approach is slightly smaller than the perfectly bonded condition and is more near to experimental reports. It is also showed that increasing the amplitude of wavy CNT or decreasing its wavelength decreases the EYM of the CNT-based nanocomposites s which is in good agreement with the literature. There were also, a linear relation between the EYM of the CNT-based nanocomposites and the volume fraction of CNT inclusions which was observed by the other authors.

  6. Nanostructural Characteristics and Interfacial Properties of Polymer Fibers in Cement Matrix.

    PubMed

    Shalchy, Faezeh; Rahbar, Nima

    2015-08-12

    Concrete is the most used material in the world. It is also one of the most versatile yet complex materials that humans have used for construction. However, an important weakness of concrete (cement-based composites) is its low tensile properties. Therefore, over the past 30 years many studies were focused on improving its tensile properties using a variety of physical and chemical methods. One of the most successful attempts is to use polymer fibers in the structure of concrete to obtain a composite with high tensile strength and ductility. The advantages of polymer fiber as reinforcing material in concrete, both with regard to reducing environmental pollution and the positive effects on a country's economy, are beyond dispute. However, a thorough understanding of the mechanical behavior of fiber-reinforced concrete requires a knowledge of fiber/matrix interfaces at the nanoscale. In this study, a combination of atomistic simulations and experimental techniques has been used to study the nanostructure of fiber/matrix interfaces. A new model for calcium-silicate-hydrate (C-S-H)/fiber interfaces is also proposed on the basis of scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX) analyses. Finally, the adhesion energy between the C-S-H gel and three different polymeric fibers (poly(vinyl alcohol), nylon-6, and polypropylene) were numerically studied at the atomistic level because adhesion plays a key role in the design of ductile fiber-reinforced composites. The mechanisms of adhesion as a function of the nanostructure of fiber/matrix interfaces are further studied and discussed. It is observed that the functional group in the structure of polymer macromolecule affects the adhesion energy primarily by changing the C/S ratio of the C-S-H at the interface and by absorbing additional positive ions in the C-S-H structure.

  7. The Property Suffix Tree with Dynamic Properties

    NASA Astrophysics Data System (ADS)

    Kopelowitz, Tsvi

    Recently there has been much interest in the Property Indexing Problem ([1],[7],[8]), where one is interested to preprocess a text T of size n over alphabet Σ (which we assume is of constant size), and a set of intervals π over the text positions, such that give a query pattern P of size m we can report all of the occurrences of P in T which are completely contained within some interval from π. This type of matching is extremely helpful in scenarios in molecular biology where it has long been a practice to consider special areas in the genome by their structure.

  8. Engineering interfacial properties of organic semiconductors through soft-contact lamination and surface functionalization

    NASA Astrophysics Data System (ADS)

    Shu, Andrew Leo

    Organic electronics is a topic of interest due to its potential for low temperature and solution processing for large area and flexible applications. Examples of organic electronic devices are already available on the market; however these are, in general, still rather expensive. In order to fully realize inexpensive and efficient organic electronics, the properties of organic films need to be understood and strategies developed to take advantage of these properties to improve device performance. This work focuses on two strategies that can be used to control charge transport at interfaces with active organic semiconducting thin films. These strategies are studied and verified with a range of photoemission spectroscopy, surface probe microscopy, and electrical measurements. Vacuum evaporated molecular organic devices have long used layer stacking of different materials as a method of dividing roles in a device and modifying energy level alignment to improve device performance and efficiency. Applying this type of architecture for solution-processed devices, on the other hand, is nontrivial, as an issue of removal of or mixing with underlying layers arises. We present and examine here soft-contact lamination as a viable technique for depositing solution-processed multilayer structures. The energetics at homojunctions of a couple of air-stable polymers is investigated. Charge transport is then compared between a two-layer film and a single-layer film of equivalent thicknesses. The interface formed by soft-contact lamination is found to be transparent with respect to electronic charge carriers. We also propose a technique for modifying electronic level alignment at active organic-organic heterojunctions using dipolar self-assembled monolayers (SAM). An ultra-thin metal oxide is first deposited via a gentle low temperature chemical vapor deposition as an adhesion layer for the SAM. The deposition is shown to be successful for a variety of organic films. A series of

  9. Challenges in Modelling of Lightning-Induced Delamination; Effect of Temperature-Dependent Interfacial Properties

    NASA Technical Reports Server (NTRS)

    Naghipour, P.; Pineda, E. J.; Arnold, S.

    2014-01-01

    Lightning is a major cause of damage in laminated composite aerospace structures during flight. Due to the dielectric nature of Carbon fiber reinforced polymers (CFRPs), the high energy induced by lightning strike transforms into extreme, localized surface temperature accompanied with a high-pressure shockwave resulting in extensive damage. It is crucial to develop a numerical tool capable of predicting the damage induced from a lightning strike to supplement extremely expensive lightning experiments. Delamination is one of the most significant failure modes resulting from a lightning strike. It can be extended well beyond the visible damage zone, and requires sophisticated techniques and equipment to detect. A popular technique used to model delamination is the cohesive zone approach. Since the loading induced from a lightning strike event is assumed to consist of extreme localized heating, the cohesive zone formulation should additionally account for temperature effects. However, the sensitivity to this dependency remains unknown. Therefore, the major focus point of this work is to investigate the importance of this dependency via defining various temperature dependency profiles for the cohesive zone properties, and analyzing the corresponding delamination area. Thus, a detailed numerical model consisting of multidirectional composite plies with temperature-dependent cohesive elements in between is subjected to lightning (excessive amount of heat and pressure) and delamination/damage expansion is studied under specified conditions.

  10. Electronic and Interfacial Properties of PD/6H-SiC Schottky Diode Gas Sensors

    NASA Technical Reports Server (NTRS)

    Chen, Liang-Yu; Hunter, Gary W.; Neudeck, Philip G.; Bansal, Gaurav; Petit, Jeremy B.; Knight, Dak; Liu, Chung-Chiun; Wu, Qinghai

    1996-01-01

    Pd/SiC Schottky diodes detect hydrogen and hydrocarbons with high sensitivity. Variation of the diode temperature from 100 C to 200 C shows that the diode sensitivity to propylene is temperature dependent. Long-term heat treating at 425 C up to 140 hours is carried out to determine the effect of extended heat treating on the diode properties and gas sensitivity. The heat treating significantly affects the diode's capacitive characteristics, but the diode's current carrying characteristics are much more stable with a large response to hydrogen. Scanning Electron Microscopy and X-ray Spectrometry studies of the Pd surface after the heating show cluster formation and background regions with grain structure observed in both regions. The Pd and Si concentrations vary between grains. Auger Electron Spectroscopy depth profiles revealed that the heat treating promoted interdiffusion and reaction between the Pd and SiC dw broadened the interface region. This work shows that Pd/SiC Schottky diodes have significant potential as high temperature gas sensors, but stabilization of the structure is necessary to insure their repeatability in long-term, high temperature applications.

  11. Understanding the interfacial properties of graphene-based materials/BiOI heterostructures by DFT calculations

    NASA Astrophysics Data System (ADS)

    Dai, Wen-Wu; Zhao, Zong-Yan

    2017-06-01

    Heterostructure constructing is a feasible and powerful strategy to enhance the performance of photocatalysts, because they can be tailored to have desirable photo-electronics properties and couple distinct advantageous of components. As a novel layered photocatalyst, the main drawback of BiOI is the low edge position of the conduction band. To address this problem, it is meaningful to find materials that possess suitable band gap, proper band edge position, and high mobility of carrier to combine with BiOI to form hetertrostructure. In this study, graphene-based materials (including: graphene, graphene oxide, and g-C3N4) were chosen as candidates to achieve this purpose. The charge transfer, interface interaction, and band offsets are focused on and analyzed in detail by DFT calculations. Results indicated that graphene-based materials and BiOI were in contact and formed van der Waals heterostructures. The valence and conduction band edge positions of graphene oxide, g-C3N4 and BiOI changed with the Fermi level and formed the standard type-II heterojunction. In addition, the overall analysis of charge density difference, Mulliken population, and band offsets indicated that the internal electric field is facilitate for the separation of photo-generated electron-hole pairs, which means these heterostructures can enhance the photocatalytic efficiency of BiOI. Thus, BiOI combines with 2D materials to construct heterostructure not only make use of the unique high electron mobility, but also can adjust the position of energy bands and promote the separation of photo-generated carriers, which provide useful hints for the applications in photocatalysis.

  12. Comparison of united-atom potentials for the simulation of vapor-liquid equilibria and interfacial properties of long-chain n-alkanes up to n-C100.

    PubMed

    Müller, Erich A; Mejía, Andrés

    2011-11-10

    Canonical ensemble molecular dynamics (MD) simulations are reported which compute both the vapor-liquid equilibrium properties (vapor pressure and liquid and vapor densities) and the interfacial properties (density profiles, interfacial tensions, entropy and enthalpy of surface formation) of four long-chained n-alkanes: n-decane (n-C(10)), n-eicosane (n-C(20)), n-hexacontane (n-C(60)), and n-decacontane (n-C(100)). Three of the most commonly employed united-atom (UA) force fields for alkanes (SKS: Smit, B.; Karaborni, S.; Siepmann, J. I. J. Chem. Phys. 1995,102, 2126-2140; J. Chem. Phys. 1998,109, 352; NERD: Nath, S. K.; Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1998, 108, 9905-9911; and TraPPE: Martin M. G.; Siepmann, J. I. J. Phys. Chem. B1998, 102, 2569-2577.) are critically appraised. The computed results have been compared to the available experimental data and those fitted using the square gradient theory (SGT). In the latter approach, the Lennard-Jones chain equation of state (EoS), appropriately parametrized for long hydrocarbons, is used to model the homogeneous bulk phase Helmholtz energy. The MD results for phase equilibria of n-decane and n-eicosane exhibit sensible agreement both to the experimental data and EoS correlation for all potentials tested, with the TraPPE potential showing the lowest deviations. However, as the molecular chain increases to n-hexacontane and n-decacontane, the reliability of the UA potentials decreases, showing notorious subpredictions of both saturated liquid density and vapor pressure. Based on the recommended data and EoS results for the heaviest hydrocarbons, it is possible to attest, that in this extreme, the TraPPE potential shows the lowest liquid density deviations. The low absolute values of the vapor pressure preclude the discrimination among the three UA potentials studied. On the other hand, interfacial properties are very sensitive to the type of UA potential thus allowing a differentiation of the

  13. CRADA Final Report for CRADA No. ORNL99-0544, Interfacial Properties of Electron Beam Cured Composites

    SciTech Connect

    Janke, C.J.

    2005-10-17

    Electron beam (EB) curing is a technology that promises, in certain applications, to deliver lower cost and higher performance polymer matrix composite (PMC) structures compared to conventional thermal curing processes. PMCs enhance performance by making products lighter, stronger, more durable, and less energy demanding. They are essential in weight- and performance-dominated applications. Affordable PMCs can enhance US economic prosperity and national security. US industry expects rapid implementation of electron beam cured composites in aircraft and aerospace applications as satisfactory properties are demonstrated, and implementation in lower performance applications will likely follow thereafter. In fact, at this time and partly because of discoveries made in this project, field demonstrations are underway that may result in the first fielded applications of electron beam cured composites. Serious obstacles preventing the widespread use of electron beam cured PMCs in many applications are their relatively poor interfacial properties and resin toughness. The composite shear strength and resin toughness of electron beam cured carbon fiber reinforced epoxy composites were about 25% and 50% lower, respectively, than those of thermally cured composites of similar formulations. The essential purpose of this project was to improve the mechanical properties of electron beam cured, carbon fiber reinforced epoxy composites, with a specific focus on composite shear properties for high performance aerospace applications. Many partners, sponsors, and subcontractors participated in this project. There were four government sponsors from three federal agencies, with the US Department of Energy (DOE) being the principal sponsor. The project was executed by Oak Ridge National Laboratory (ORNL), NASA and Department of Defense (DOD) participants, eleven private CRADA partners, and two subcontractors. A list of key project contacts is provided in Appendix A. In order to properly

  14. Role of specific interfacial area in controlling properties of immiscible blends of biodegradable polylactide and poly[(butylene succinate)-co-adipate].

    PubMed

    Ojijo, Vincent; Sinha Ray, Suprakas; Sadiku, Rotimi

    2012-12-01

    Binary blends of two biodegradable polymers: polylactide (PLA), which has high modulus and strength but is brittle, and poly[(butylene succinate)-co-adipate] (PBSA), which is flexible and tough, were prepared through batch melt mixing. The PLA/PBSA compositions were 100/0, 90/10, 70/30, 60/40, 50/50, 40/60, 30/70, 10/90, and 0/100. Fourier-transform infrared measurements revealed the absence of any chemical interaction between the two polymers, resulting in a phase-separated morphology as shown by scanning electron microscopy (SEM). SEM micrographs showed that PLA-rich blends had smaller droplet sizes when compared to the PBSA-rich blends, which got smaller with the reduction in PBSA content due to the differences in their melt viscosities. The interfacial area of PBSA droplets per unit volume of the blend reached a maximum in the 70PLA/30PBSA blend. Thermal stability and mechanical properties were not only affected by the composition of the blend, but also by the interfacial area between the two polymers. Through differential scanning calorimetry, it was shown that molten PBSA enhanced crystallization of PLA while the stiff PLA hindered cold crystallization of PBSA. Optimal synergies of properties between the two polymers were found in the 70PLA/30PBSA blend because of the maximum specific interfacial area of the PBSA droplets.

  15. Studies on frequency and gate voltage effects on the dielectric properties of Au/n-Si (110) structure with PVA-nickel acetate composite film interfacial layer

    NASA Astrophysics Data System (ADS)

    Tunç, T.; Gökçen, M.; Uslu, İ.

    2012-11-01

    The admittance technique was used in order to investigate the frequency dependence of dielectric constant ( ɛ'), dielectric loss ( ɛ″), dielectric loss tangent (tan δ), the ac electrical conductivity ( σ ac), and the electric modulus of PVA (Ni-doped) structure. Experimental results revealed that the values of ɛ' , ɛ″, (tan δ), σ ac and the electric modulus show fairly large frequency and gate bias dispersion due to the interface charges and polarization. The σ ac is found to increase with both increasing frequency and voltage. It can be concluded that the interface charges and interfacial polarization have strong influence on the dielectric properties of metal-polymer-semiconductor (MIS) structures especially at low frequencies and in depletion and accumulation regions. The results of this study indicate that the ɛ' values of Au/PVA/n-Si with Nickel-doped PVA interfacial layer are quite higher compared to those with pure and other dopant/mixture's of PVA.

  16. Interfacial Microstructure and Enhanced Mechanical Properties of Carbon Fiber Composites Caused by Growing Generation 1-4 Dendritic Poly(amidoamine) on a Fiber Surface.

    PubMed

    Gao, Bo; Zhang, Ruliang; Gao, Fucheng; He, Maoshuai; Wang, Chengguo; Liu, Lei; Zhao, Lifen; Cui, Hongzhi

    2016-08-23

    In an attempt to improve the mechanical properties of carbon fiber composites, propagation of poly(amidoamine) (PAMAM) dendrimers by in situ polymerization on a carbon fiber surface was performed. During polymerization processes, PAMAM was grafted on carbon fiber by repeated Michael addition and amidation reactions. The changes in surface microstructure and the chemical composition of carbon fibers before and after modification were investigated by atomic force microscopy, X-ray photoelectron spectroscopy, and Raman spectroscopy. All the results indicated that PAMAM was successfully grown on the carbon fiber surface. Such propagation could significantly increase the surface roughness and introduce sufficient polar groups onto the carbon fiber surface, enhancing the surface wettability of carbon fiber. The fractured surface of carbon fiber-reinforced composites showed a great enhancement of interfacial adhesion. Compared with those of desized fiber composites, the interlaminar shear strength and interfacial shear strength of PAMAM/fiber-reinforced composites showed increases of 55.49 and 110.94%, respectively.

  17. Interfacial Instabilities in Evaporating Drops

    NASA Astrophysics Data System (ADS)

    Moffat, Ross; Sefiane, Khellil; Matar, Omar

    2007-11-01

    We study the effect of substrate thermal properties on the evaporation of sessile drops of various liquids. An infra-red imaging technique was used to record the interfacial temperature. This technique illustrates the non-uniformity in interfacial temperature distribution that characterises the evaporation process. Our results also demonstrate that the evaporation of methanol droplets is accompanied by the formation of wave-trains in the interfacial temperature field; similar patterns, however, were not observed in the case of water droplets. More complex patterns are observed for FC-72 refrigerant drops. The effect of substrate thermal conductivity on the structure of the complex pattern formation is also elucidated.

  18. Challenges associated with sampling dynamic soil properties

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The determination of dynamic soil properties (DSPs) for agricultural practices poses significant challenges, particularly in the context of values derived as part of the National Soil Survey. Although DSPs have been defined as those properties that change over human time scales, limits on the time ...

  19. Static and dynamic properties of Fibonacci multilayers

    NASA Astrophysics Data System (ADS)

    Machado, L. D.; Bezerra, C. G.; Correa, M. A.; Chesman, C.; Pearson, J. E.; Hoffmann, A.

    2013-05-01

    We theoretically investigate static and dynamic properties of quasiperiodic magnetic multilayers. We considered identical ferromagnetic layers separated by non-magnetic spacers with two different thicknesses chosen based on the Fibonacci sequence. Using parameters for Fe/Cr, the minimum energy was determined and the equilibrium magnetization directions found were used to calculate magnetoresistance curves. Regarding dynamic behavior, ferromagnetic resonance (FMR) curves were calculated using an approximation known from the literature. Our numerical results illustrate the effects of quasiperiodicity on the static and dynamic properties of these structures.

  20. Liquid-Vapor Interfacial Properties of Aqueous Solutions of Guanidinium and Methyl Guanidinium Chloride: Influence of Molecular Orientation on Interface Fluctuations

    PubMed Central

    Ou, Shuching; Cui, Di; Patel, Sandeep

    2014-01-01

    The guanidinium cation (C(NH2)3+) is a highly stable cation in aqueous solution due to its efficient solvation by water molecules and resonance stabilization of the charge. Its salts increase the solubility of nonpolar molecules (”salting-in”) and decrease the ordering of water. It is one of the strongest denaturants used in biophysical studies of protein folding. We investigate the behavior of guanidinium and its derivative, methyl guanidinium (an amino acid analogue) at the air-water surface, using atomistic molecular dynamics (MD) simulations and calculation of potentials of mean force. Methyl guanidinium cation is less excluded from the air-water surface than guanidinium cation, but both cations show orientational dependence of surface affinity. Parallel orientations of the guanidinium ring (relative to the Gibbs dividing surface) show pronounced free energy minima in the interfacial region, while ring orientations perpendicular to the GDS exhibit no discernible surface stability. Calculations of surface fluctuations demonstrate that near the air-water surface, the parallel-oriented cations generate significantly greater interfacial fluctuations compared to other orientations, which induces more long-ranged perturbations and solvent density redistribution. Our results suggest a strong correlation with induced interfacial fluctuations and ion surface stability. These results have implications for interpreting molecular-level, mechanistic action of this osmolyte’s interaction with hydrophobic interfaces as they impact protein denaturation (solubilization). PMID:23937431

  1. Atomistic Molecular Dynamics Simulation of the Surface Properties of P3HT Films

    NASA Astrophysics Data System (ADS)

    Yimer, Yeneneh; Mofakham, Sima; Dhinojwala, Ali; Tsige, Mesfin

    2011-03-01

    In recent years P3HT has attracted much interest mainly because of its potential applications in solar cells, light emitting diodes and field effect transistors. The performance of these devices is strongly dependent on the structural packing, morphology and interfacial properties of the P3HT. In order to improve the devices efficiency, understanding the structural and dynamical properties of P3HT at the atomic level is important. Most studies on P3HT have mainly focused on understanding its bulk properties. However, the orientation of P3HT chains at the polymer/air interface has not been well investigated. Using molecular dynamics simulations we have studied the interfacial properties of free-standing P3HT films. The simulation results show that at the air/polymer interface the alkane side groups of the P3HT chains orient mainly to the interface in qualitatively good agreement with SFG experimental results. The surface tension of P3HT in its melt state shows strong dependence on temperature and chain length and is directly related to the roughness of the P3HT surface. This work is supported by the NSF (DMR0847580).

  2. Optoelectronic and acoustic properties and their interfacial durability of GnP/PVDF/GnP composite actuators with nano-structural control

    NASA Astrophysics Data System (ADS)

    Park, Joung-Man; Kwon, Dong-Jun; Wang, Zuo-Jia; Gu, Ga-Young; DeVries, Lawrence

    2013-03-01

    Nano- and hetero-structures of carbon nanotube (CNT), indium tin oxide (ITO), and Graphene nano Platelet (GnP) can control significantly piezoelectric and optoelectronic properties in Microelectromechanical Systems (MEMS) as acoustic actuators. Interfacial durability and electrical properties of CNT, ITO or GnP coated poly(vinylidene fluoride) (PVDF) nanocomposites were investigated for use in acoustic actuator applications. The GnP coated PVDF nanocomposite exhibited better electrical conductivity than either CNT or ITO, due to the unique electrical properties of GnP. GnP nanocomposite coatings also exhibited good acoustical properties. Contact angle, surface energy, work of adhesion, and spreading coefficient measurements were used to explore the interfacial adhesion durability between neat CNT (or plasma treated CNT) and plasma treated PVDF. The acoustic actuation performance of GnP coated PVDF nanocomposites were investigated for different radii of curvature and different coating conditions, using a sound level meter. GnP is considered to be a more appropriate acoustic actuator than either CNT or ITO because of its characteristic electrical properties. A radius of curvature of about 15 degrees was established as being most appropriate. Sound characteristics differed with varying coating thicknesses. The results of this study suggest that it should be possible to manufacture transparent actuators with good sound quality.

  3. Interfacial and electrical properties of SrBi2Ta2O9/ZrO2/Si heterostructures for ferroelectric memory devices

    NASA Astrophysics Data System (ADS)

    Roy, A.; Dhar, A.; Ray, S. K.

    2008-09-01

    We have investigated the interfacial and frequency dependent electrical properties of metal-ferroelectric-insulator-semiconductor capacitors with SrBi2Ta2O9 (SBT) ferroelectric films grown on ZrO2 buffer layer coated Si. Heterostructure SBT and ZrO2 thin films were deposited using rf magnetron sputtering. Interfacial and surface roughness parameters of heterostructures were extracted from the simulation of specular x-ray reflectivity data. The structure exhibited clockwise capacitance-voltage hysteresis with a maximum memory window of 2.0 V at a bias voltage of ±7 V. Frequency dependent (5 kHz-1 MHz) measurements at room temperature indicated that the clockwise hysteresis originates from the ferroelectric domain reversal. A minimum leakage current density of 4×10-8 A/cm2 of fabricated capacitors at an applied voltage of ±5 V revealed that the ZrO2 buffer layer prevents the interfacial diffusion between SBT thin film and the substrate, resulting in an improvement of interface quality. The charge retention time of the ferroelectric capacitor was studied as a function of buffer layer thickness.

  4. The influence of interfacial properties on the two-phase liquid flow of organic contaminants in groundwater. Final report, July 1, 1989--June 30, 1992

    SciTech Connect

    Demond, A.H.; Desai, F.N.; Hayes, K.F.

    1992-12-31

    DOE`s waste sites are contaminated with a variety of organic liquids. Because of their low solubility in water, organic liquids such as these will persist as separate liquid phases and be transported as such in the subsurface. Thus, an improved understanding of the factors influencing the movement of a separate organic liquid phase in the subsurface is important to DOE`s efforts to control groundwater contamination. Wettability is sometimes cited as the most important factor influencing two-phase flow in porous media. The wetting phase migrates preferentially through the smaller pores, whereas the nonwetting phase is concentrated in the larger pores. Typically, aquifers are thought of as strongly water-wet, implying that the organic liquid preferentially occupies the larger pores. But in fact, that state depends on the properties of the three interfaces of the system: between the organic liquid and water, water and the solid, and the organic liquid and the solid. Characteristics of the system which affect the interfacial properties also impact the wettability, such as the nature of the aquifer solids` surfaces, the composition of the goundwater and the properties of the organic contaminant. The alteration of wettability at DOE waste sites may be dominated by the presence of co-contaminants such as organic acids and bases which behave as surface-active agents or surfactants. Because of their physicochemical nature, surfactants will sorb preferentially at the interfaces of the system, thereby impacting the wettability and the distribution of the liquids in the porous medium. The over-all objective of this research was to determine how changes in interfacial properties affect two-phase flow. Specifically, the objective was to examine the effect of surfactant sorption on capillary pressure relationships by correlating measurements of sorption, zeta potential, interfacial tension and contact angle, with changes in the capillary pressure-saturation relationships.

  5. The Influence of Short-Chain Alcohols on Interfacial Tension, Mechanical Properties, Area/Molecule, and Permeability of Fluid Lipid Bilayers

    PubMed Central

    Ly, Hung V.; Longo, Marjorie L.

    2004-01-01

    We used micropipette aspiration to directly measure the area compressibility modulus, bending modulus, lysis tension, lysis strain, and area expansion of fluid phase 1-stearoyl, 2-oleoyl phosphatidylcholine (SOPC) lipid bilayers exposed to aqueous solutions of short-chain alcohols at alcohol concentrations ranging from 0.1 to 9.8 M. The order of effectiveness in decreasing mechanical properties and increasing area per molecule was butanol>propanol>ethanol>methanol, although the lysis strain was invariant to alcohol chain-length. Quantitatively, the trend in area compressibility modulus follows Traube's rule of interfacial tension reduction, i.e., for each additional alcohol CH2 group, the concentration required to reach the same area compressibility modulus was reduced roughly by a factor of 3. We convert our area compressibility data into interfacial tension values to: confirm that Traube's rule is followed for bilayers; show that alcohols decrease the interfacial tension of bilayer-water interfaces less effectively than oil-water interfaces; determine the partition coefficients and standard Gibbs adsorption energy per CH2 group for adsorption of alcohol into the lipid headgroup region; and predict the increase in area per headgroup as well as the critical radius and line tension of a membrane pore for each concentration and chain-length of alcohol. The area expansion predictions were confirmed by direct measurements of the area expansion of vesicles exposed to flowing alcohol solutions. These measurements were fitted to a membrane kinetic model to find membrane permeability coefficients of short-chain alcohols. Taken together, the evidence presented here supports a view that alcohol partitioning into the bilayer headgroup region, with enhanced partitioning as the chain-length of the alcohol increases, results in chain-length-dependent interfacial tension reduction with concomitant chain-length-dependent reduction in mechanical moduli and membrane thickness. PMID

  6. Interfacial Effects in Polymer Membranes for Clean Energy

    NASA Astrophysics Data System (ADS)

    Soles, Christopher

    2013-03-01

    Polymeric membranes are critical components in several emerging clean energy technologies. Examples include proton exchange membranes for hydrogen fuel cells, anion exchange membranes for alkaline fuel cells, flow batteries, and even block copolymer membranes for solid electrolytes/separators in lithium ion and other battery technologies. In all of these examples the function of the membrane is to physically separate two reactive electrodes or reactants, but allow the transport or exchange of specific ions through the membrane between the active electrodes. The flow of the charged ionic species between the electrodes can be used to balance the flow of electrons through an external electrical circuit that connects the electrodes, thereby storing or delivering charge electrochemically. In this presentation I will review the use of polymeric membranes in electrochemical energy storage technologies and discuss the critical issues related to the membranes that hinder these technologies. In particular I will also focus on the role the polymer membrane interface on device performance. At some point the polymer membrane must be interfaced with an active electrode or catalyst and the nature of this interface can significantly impact performance. Simulations of device performance based on bulk membrane transport properties often fail to predict the actual performance and empirical interfacial impedance terms usually added to capture the device performance. In this presentation I will explore the origins of this interfacial impedance in the different types of fuel cell membranes (proton and alkaline) by creating model thin film membranes where all of the membrane can be considered interfacial. We then use these thin films as a surrogate for the interfacial regions of a bulk membrane and then quantify the structure, dynamics, and transport properties of water and ions in the confined interfacial films. Using neutron reflectivity, grazing incidence X-ray diffraction, and

  7. Interfacial jumps and pressure bursts during fluid displacement in interacting irregular capillaries.

    PubMed

    Moebius, Franziska; Or, Dani

    2012-07-01

    The macroscopically regular motion of fluid displacement fronts in porous media often results from numerous pore scale interfacial jumps and associated pressure fluctuations. Such rapid pore scale dynamics defy postulated slow viscous energy dissipation and may shape phase entrapment and subsequent macroscopic transport properties. Certain displacement characteristics are predictable from percolation theory; however, insights into rapid interfacial dynamics require mechanistic models for hydraulically interacting pores such as found along fluid displacement fronts. A model for hydraulically coupled sinusoidal capillaries was used to analyze stick-jump interfacial motions with a significant inertial component absent in Darcy-based description of fluid front displacement. High-speed camera provided measurements of rapid interfacial dynamics in sintered glass beads cell during drainage. Interfacial velocities exceeding 50 times mean front velocity were observed in good agreement with model predictions for a pair of sinusoidal capillaries. In addition to characteristic pinning-jumping behavior, interfacial dynamics were sensitive to initial positions within pores at the onset of a jump. Even for a pair of sinusoidal capillaries, minute variations in pore geometry and boundary conditions yield rich behavior of motions, highlighting challenges and potential new insights offered by consideration of pore scale mechanisms in macroscopic description of fluid displacement fronts in porous media.

  8. Dynamical Properties of Discrete Reaction Networks

    PubMed Central

    Paulevé, Loïc; Craciun, Gheorghe; Koeppl, Heinz

    2013-01-01

    Reaction networks are commonly used to model the dynamics of populations subject to transformations that follow an imposed stoichiometry. This paper focuses on the efficient characterisation of dynamical properties of Discrete Reaction Networks (DRNs). DRNs can be seen as modeling the underlying discrete nondeterministic transitions of stochastic models of reaction networks. In that sense, a proof of non-reachability in a given DRN has immediate implications for any concrete stochastic model based on that DRN, independent of the choice of kinetic laws and constants. Moreover, if we assume that stochastic kinetic rates are given by the mass-action law (or any other kinetic law that gives non-vanishing probability to each reaction if the required number of interacting substrates is present), then reachability properties are equivalent in the two settings. The analysis of two types of global dynamical properties of DRNs is addressed: irreducibility, i.e., the ability to reach any discrete state from any other state; and recurrence, i.e., the ability to return to any initial state. Our results consider both the verification of such properties when species are present in a large copy number, and in the general case. The necessary and sufficient conditions obtained involve algebraic conditions on the network reactions which in most cases can be verified using linear programming. Finally, the relationship of DRN irreducibility and recurrence with dynamical properties of stochastic and continuous models of reaction networks is discussed. PMID:23722628

  9. Physical properties and mantle dynamics

    SciTech Connect

    Shankland, T.J.; Johnson, P.A.; McCall, K.R.

    1997-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Because planetary interiors are remote, laboratory methods and associated theory are an essential step for interpreting geophysical measurements in terms of quantities that are needed for understanding Earth--temperature, composition, stress state, history, and hazards. One objective is the study of minerals and rocks as materials using experimental methods; another is to develop new methods, as in high pressure research, codes for computation in rock/soil physics, or nuclear-based analysis. Accomplishments include developing a single-crystal x-ray diffraction apparatus with application to materials at extremely high pressure and temperature; P-V-T equations of state and seismic velocity measurements for understanding the composition of Earth`s outer 1,000 km; creating computational tools to explain complex stress-strain histories of rocks; and measuring tungsten/thorium ratios W/Th that agree with the hypothesis that Earth accreted heterogeneously. Work performed in this project applies to geosciences, geothermal energy, mineral and rock properties, seismic detection, and isotope dating.

  10. Coexistence and interfacial properties of a triangle-well mimicking the Lennard-Jones fluid and a comparison with noble gases.

    PubMed

    Bárcenas, M; Reyes, Y; Romero-Martínez, A; Odriozola, G; Orea, P

    2015-02-21

    Coexistence and interfacial properties of a triangle-well (TW) fluid are obtained with the aim of mimicking the Lennard-Jones (LJ) potential and approach the properties of noble gases. For this purpose, the scope of the TW is varied to match vapor-liquid densities and surface tension. Surface tension and coexistence curves of TW systems with different ranges were calculated with replica exchange Monte Carlo and compared to those data previously reported in the literature for truncated and shifted (STS), truncated (ST), and full Lennard-Jones (full-LJ) potentials. We observed that the scope of the TW potential must be increased to approach the STS, ST, and full-LJ properties. In spite of the simplicity of TW expression, a remarkable agreement is found. Furthermore, the variable scope of the TW allows for a good match of the experimental data of argon and xenon.

  11. Dynamic properties of ultraviolet-exposed polyurea

    NASA Astrophysics Data System (ADS)

    Youssef, George; Whitten, Ian

    2016-11-01

    Polyurea is used in military and civilian applications, where exposure to the sun in long durations is imminent. Extended exposure to ultraviolet radiation from the sun can deteriorate its mechanical performance to suboptimal levels. This study reports on the dynamic mechanical properties of polyurea as a function of ultraviolet radiation exposure duration. Six sets of samples were continuously exposed to ultraviolet radiation for different durations up to 18 weeks. Control samples were also tested that did not receive ultraviolet exposure. The dynamic properties were measured using a dynamic mechanical analyzer. Exposed samples exhibited significant color changes from transparent yellow to opaque tan after 18 weeks of exposure. Changes of color were observed as early as 3 weeks of exposure. The dynamic properties showed an initial increase in the dynamic modulus after 3 weeks of exposure, with no further significant change in the stiffness thereafter. The ultraviolet exposure had a significant impact at relatively short loading times or low temperature, for example, up to 6 decades of time. As loading time increases or polyurea operates at high temperature, the effect of ultraviolet exposure and temperature on the performance become highly coupled.

  12. Dynamical Properties of Plasticizer in Polyvinyl Acetate

    NASA Astrophysics Data System (ADS)

    Gautam, S.; Alvarez, F.; Arbe, A.; Tyagi, M.; Frick, B.; Colmenero, J.

    2011-07-01

    Dynamical properties of polymers in a blend are known to exhibit unusual features. For example, dynamic heterogeneities can be observed in a blend with asymmetries in the composition or the glass transition temperature of the blend components. The relaxation functions corresponding to the individual components in such a blend are also known to be broadened. If the asymmetry is large, even confinement like features can be observed. A similar situation could arise in an asymmetric system consisting of a polymer and a low molecular weight system (a plasticizer). Here we report the structural and dynamical properties of a system with 75% PVAc/25%trimer (Polyvinyl acetate and its trimer), a system with high Tg asymmetry (Tg(PVAc) = 314 K, Tg (Trimer) = 209 K, Tg(Average) = 259 K).

  13. Dynamical simulation of dipolar Janus colloids: Dynamical properties

    NASA Astrophysics Data System (ADS)

    Hagy, Matthew C.; Hernandez, Rigoberto

    2013-05-01

    The dynamical properties of dipolar Janus particles are studied through simulation using our previously-developed detailed pointwise (PW) model and an isotropically coarse-grained (CG) model [M. C. Hagy and R. Hernandez, J. Chem. Phys. 137, 044505 (2012), 10.1063/1.4737432]. The CG model is found to have accelerated dynamics relative to the PW model over a range of conditions for which both models have near identical static equilibrium properties. Physically, this suggests dipolar Janus particles have slower transport properties (such as diffusion) in comparison to isotropically attractive particles. Time rescaling and damping with Langevin friction are explored to map the dynamics of the CG model to that of the PW model. Both methods map the diffusion constant successfully and improve the velocity autocorrelation function and the mean squared displacement of the CG model. Neither method improves the distribution of reversible bond durations f(tb) observed in the CG model, which is found to lack the longer duration reversible bonds observed in the PW model. We attribute these differences in f(tb) to changes in the energetics of multiple rearrangement mechanisms. This suggests a need for new methods that map the coarse-grained dynamics of such systems to the true time scale.

  14. Nano-Wilhelmy investigation of dynamic wetting properties of AFM tips through tip-nanobubble interaction.

    PubMed

    Wang, Yuliang; Wang, Huimin; Bi, Shusheng; Guo, Bin

    2016-07-25

    The dynamic wetting properties of atomic force microscopy (AFM) tips are of much concern in many AFM-related measurement, fabrication, and manipulation applications. In this study, the wetting properties of silicon and silicon nitride AFM tips are investigated through dynamic contact angle measurement using a nano-Wilhelmy balance based method. This is done by capillary force measurement during extension and retraction motion of AFM tips relative to interfacial nanobubbles. The working principle of the proposed method and mathematic models for dynamic contact angle measurement are presented. Geometric models of AFM tips were constructed using scanning electronic microscopy (SEM) images taken from different view directions. The detailed process of tip-nanobubble interaction was investigated using force-distance curves of AFM on nanobubbles. Several parameters including nanobubble height, adhesion and capillary force between tip and nanobubbles are extracted. The variation of these parameters was studied over nanobubble surfaces. The dynamic contact angles of the AFM tips were calculated from the capillary force measurements. The proposed method provides direct measurement of dynamic contact angles for AFM tips and can also be taken as a general approach for nanoscale dynamic wetting property investigation.

  15. Nano-Wilhelmy investigation of dynamic wetting properties of AFM tips through tip-nanobubble interaction

    NASA Astrophysics Data System (ADS)

    Wang, Yuliang; Wang, Huimin; Bi, Shusheng; Guo, Bin

    2016-07-01

    The dynamic wetting properties of atomic force microscopy (AFM) tips are of much concern in many AFM-related measurement, fabrication, and manipulation applications. In this study, the wetting properties of silicon and silicon nitride AFM tips are investigated through dynamic contact angle measurement using a nano-Wilhelmy balance based method. This is done by capillary force measurement during extension and retraction motion of AFM tips relative to interfacial nanobubbles. The working principle of the proposed method and mathematic models for dynamic contact angle measurement are presented. Geometric models of AFM tips were constructed using scanning electronic microscopy (SEM) images taken from different view directions. The detailed process of tip-nanobubble interaction was investigated using force-distance curves of AFM on nanobubbles. Several parameters including nanobubble height, adhesion and capillary force between tip and nanobubbles are extracted. The variation of these parameters was studied over nanobubble surfaces. The dynamic contact angles of the AFM tips were calculated from the capillary force measurements. The proposed method provides direct measurement of dynamic contact angles for AFM tips and can also be taken as a general approach for nanoscale dynamic wetting property investigation.

  16. Nano-Wilhelmy investigation of dynamic wetting properties of AFM tips through tip-nanobubble interaction

    PubMed Central

    Wang, Yuliang; Wang, Huimin; Bi, Shusheng; Guo, Bin

    2016-01-01

    The dynamic wetting properties of atomic force microscopy (AFM) tips are of much concern in many AFM-related measurement, fabrication, and manipulation applications. In this study, the wetting properties of silicon and silicon nitride AFM tips are investigated through dynamic contact angle measurement using a nano-Wilhelmy balance based method. This is done by capillary force measurement during extension and retraction motion of AFM tips relative to interfacial nanobubbles. The working principle of the proposed method and mathematic models for dynamic contact angle measurement are presented. Geometric models of AFM tips were constructed using scanning electronic microscopy (SEM) images taken from different view directions. The detailed process of tip-nanobubble interaction was investigated using force-distance curves of AFM on nanobubbles. Several parameters including nanobubble height, adhesion and capillary force between tip and nanobubbles are extracted. The variation of these parameters was studied over nanobubble surfaces. The dynamic contact angles of the AFM tips were calculated from the capillary force measurements. The proposed method provides direct measurement of dynamic contact angles for AFM tips and can also be taken as a general approach for nanoscale dynamic wetting property investigation. PMID:27452115

  17. Transport properties of interfacial Si-rich layers formed on silicate minerals during weathering: Implications for environmental concerns

    NASA Astrophysics Data System (ADS)

    Daval, Damien; Rémusat, Laurent; Bernard, Sylvain; Wild, Bastien; Micha, Jean-Sébastien; Rieutord, François; Fernandez-Martinez, Alejandro

    2015-04-01

    The dissolution of silicate minerals is of primary importance for various processes ranging from chemical weathering to CO2 sequestration. Whether it determines the rates of soil formation, CO2 uptake and its impact on climate change, channeling caused by hydrothermal circulation in reservoirs of geothermal power plants, durability of radioactive waste confinement glasses or geological sequestration of CO2, the same strategy is commonly applied for determining the long term evolution of fluid-rock interactions. This strategy relies on a bottom-up approach, where the kinetic rate laws governing silicate mineral dissolution are determined from laboratory experiments. However, a long-standing problem regarding this approach stems from the observation that laboratory-derived dissolution rates overestimate their field counterparts by orders of magnitude, casting doubt on the accuracy and relevance of predictions based on reactive-transport simulations. Recently [1], it has been suggested that taking into account the formation of amorphous Si-rich surface layers (ASSL) as a consequence of mineral dissolution may contribute to decrease the large gap existing between laboratory and natural rates. Our ongoing study is aimed at deciphering the extent to which ASSL may represent a protective entity which affects the dissolution rate of the underlying minerals, both physically (passivation) and chemically (by promoting the formation of a local chemical medium which significantly differs from that of the bulk solution). Our strategy relies on the nm-scale measurement of the physicochemical properties (diffusivity, thickness and density) of ASSL formed on cleavages of a model mineral (wollastonite) and their evolution as a function of reaction progress. Our preliminary results indicate that the diffusivity of nm-thick ASSL formed on wollastonite surface is ~1,000,000 times smaller than that reported for an aqueous medium, as estimated from the monitoring of the progression of a

  18. Enhanced electroactive and mechanical properties of poly(vinylidene fluoride) by controlling crystallization and interfacial interactions with low loading polydopamine coated BaTiO₃.

    PubMed

    Jia, Nan; Xing, Qian; Liu, Xu; Sun, Jing; Xia, Guangmei; Huang, Wei; Song, Rui

    2015-09-01

    Poly(vinylidene fluoride) (PVDF) is a semi-crystalline polymer and the polar β-phase of PVDF shows superb electroactive properties. In order to enhance the β-phase of PVDF, extreme low content of BaTiO3 nanoparticles (BT-NPs) coated with polydopamine (Pdop) were incorporated into PVDF matrix by solution casting. The β-phase of the resulting PVDF nanocomposites film was dramatically increased and the d33 value reached 34.3±0.4 pCN(-1). It is found that the Pdop layer could improve the dispersibility and stability of the BT NPs in solution and endow the BT NPs good dispersity in the PVDF matrix. Moreover, the interfacial interaction between PVDF chains and the surface of BT-Pdop nanoparticles (BT-Pdop NPs) were revealed, in which the CF2 groups on PVDF could interact with the electron-rich plane of aromatic ring of Pdop moiety. This interaction, led to the increase of the crystallization activation energy as derived from the DSC nonisothermal crystallization measurement. The α-β crystal transformation, organization of interfacial interactions as well as the prevention of agglomeration of BT-NPs confer the improvement of mechanical and thermal properties of PVDF, such as toughness, tensile strength, elongation at break, and thermal conductivity.

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

    PubMed

    Boulesbaa, Abdelaziz; Borguet, Eric

    2014-02-06

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

  20. Molecular dynamics study of the interfacial thermal conductance of multi-walled carbon nanotubes and van der Waals force induced deformation

    NASA Astrophysics Data System (ADS)

    Rong, Qingyuan; Shao, Cheng; Bao, Hua

    2017-02-01

    Thermal boundary resistance (TBR) plays an important role in the thermal conduction of carbon nanotube (CNT)-based materials and CNT networks (e.g., thin films, arrays, and aerogels). Although individual CNTs have extremely high thermal conductivity, interfacial resistances can dominate the overall resistance and largely influence their thermal performance. Using molecular dynamics simulations, we systematically study the interfacial thermal conductance (ITC, the inverse of TBR) of multi-walled carbon nanotube (MWNT)-substrate interfaces and MWNT-MWNT junctions, and compare the CNT-CNT junctions with graphene-graphene junctions. The results show that for CNTs with the diameter of a few nanometers, the total ITCs first decrease and then stabilize with the increase of the number of walls, mainly due to the changes of mechanical strength and adhesive energy. Increasing the CNT diameter leads to a larger total ITC and it is mainly due to a larger contact area. The area normalized ITC of CNT-CNT junctions increases and then saturates with the number of walls, and it behaves non-monotonically with the diameter. Furthermore, a trapezoidal model of multi-layer graphene-graphene junctions is used to explain the number of wall dependence of ITC. We also find that with the same adhesive energy, total ITCs of CNT-CNT junctions and graphene-graphene junctions are similar, which allows us to roughly estimate ITCs of CNT-CNT junctions without performing numerical simulations.

  1. Molecular simulation study of dynamical properties of room temperature ionic liquids with carbon pieces

    DOE PAGES

    Feng, Guang; Zhao, Wei; Cummings, Peter T.; ...

    2016-03-29

    Room temperature ionic liquids (RTILs) with dispersed carbon pieces exhibit distinctive physiochemical properties. In order to explore the molecular mechanism, RTILs/carbon pieces mixture we investigated it by molecular dynamics (MD) simulation in this work. Rigid and flexible carbon pieces in the form of graphene with different thicknesses and carbon nanotubes in different sizes were dispersed in a representative RTIL 1-butyl-3-methyl-imidazolium dicyanamide ([Bmim][DCA]). Our study demonstrated that the diffusion coefficients of RTILs in the presence of flexible carbons are similar to those of bulk RTILs at varying temperatures, which is in contrast to the decreased diffusion of RTILs in the presencemore » of rigid carbons. In addition, interfacial ion number density at rigid carbon surfaces was higher than that at flexible ones, which is correlated with the accessible external surface area of carbon pieces. The life time of cation-anion pair in the presence of carbon pieces also exhibited a dependence on carbon flexibility. RTILs with dispersed rigid carbon pieces showed longer ion pair life time than those with flexible ones, in consistence with the observation in diffusion coefficients. Furthermore, this work highlights the necessity of including the carbon flexibility when performing MD simulation of RTILs in the presence of dispersed carbon pieces in order to obtain the reliable dynamical and interfacial structural properties.« less

  2. Molecular simulation study of dynamical properties of room temperature ionic liquids with carbon pieces

    SciTech Connect

    Feng, Guang; Zhao, Wei; Cummings, Peter T.; Li, Song

    2016-03-29

    Room temperature ionic liquids (RTILs) with dispersed carbon pieces exhibit distinctive physiochemical properties. In order to explore the molecular mechanism, RTILs/carbon pieces mixture we investigated it by molecular dynamics (MD) simulation in this work. Rigid and flexible carbon pieces in the form of graphene with different thicknesses and carbon nanotubes in different sizes were dispersed in a representative RTIL 1-butyl-3-methyl-imidazolium dicyanamide ([Bmim][DCA]). Our study demonstrated that the diffusion coefficients of RTILs in the presence of flexible carbons are similar to those of bulk RTILs at varying temperatures, which is in contrast to the decreased diffusion of RTILs in the presence of rigid carbons. In addition, interfacial ion number density at rigid carbon surfaces was higher than that at flexible ones, which is correlated with the accessible external surface area of carbon pieces. The life time of cation-anion pair in the presence of carbon pieces also exhibited a dependence on carbon flexibility. RTILs with dispersed rigid carbon pieces showed longer ion pair life time than those with flexible ones, in consistence with the observation in diffusion coefficients. Furthermore, this work highlights the necessity of including the carbon flexibility when performing MD simulation of RTILs in the presence of dispersed carbon pieces in order to obtain the reliable dynamical and interfacial structural properties.

  3. Effect of dispersive long-range corrections to the pressure tensor: the vapour-liquid interfacial properties of the Lennard-Jones system revisited.

    PubMed

    Martínez-Ruiz, F J; Blas, F J; Mendiboure, B; Moreno-Ventas Bravo, A I

    2014-11-14

    We propose an extension of the improved version of the inhomogeneous long-range corrections of Janeček [J. Phys. Chem. B 110, 6264-6269 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] to account for the intermolecular potential energy of spherical, rigid, and flexible molecular systems, to deal with the contributions to the microscopic components of the pressure tensor due to the dispersive long-range corrections. We have performed Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of spherical Lennard-Jones molecules with different cutoff distances, r(c) = 2.5, 3, 4, and 5σ. In addition, we have also considered cutoff distances r(c) = 2.5 and 3σ in combination with the inhomogeneous long-range corrections proposed in this work. The normal and tangential microscopic components of the pressure tensor are obtained using the mechanical or virial route in combination with the recipe of Irving and Kirkwood, while the macroscopic components are calculated using the Volume Perturbation thermodynamic route proposed by de Miguel and Jackson [J. Chem. Phys. 125, 164109 (2006)]. The vapour-liquid interfacial tension is evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the Test-Area methodology. In addition to the pressure tensor and the surface tension, we also obtain density profiles, coexistence densities, vapour pressure, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the cutoff distance and the long-range corrections on these properties. According to our results, the main effect of increasing the cutoff distance (at fixed temperature) is to sharpen the vapour-liquid interface, to decrease the vapour pressure, and to increase the width of the biphasic coexistence region. As a result, the interfacial thickness

  4. Effect of dispersive long-range corrections to the pressure tensor: The vapour-liquid interfacial properties of the Lennard-Jones system revisited

    SciTech Connect

    Martínez-Ruiz, F. J.; Blas, F. J.; Mendiboure, B.; Moreno-Ventas Bravo, A. I.

    2014-11-14

    We propose an extension of the improved version of the inhomogeneous long-range corrections of Janeček [J. Phys. Chem. B 110, 6264–6269 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] to account for the intermolecular potential energy of spherical, rigid, and flexible molecular systems, to deal with the contributions to the microscopic components of the pressure tensor due to the dispersive long-range corrections. We have performed Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of spherical Lennard-Jones molecules with different cutoff distances, r{sub c} = 2.5, 3, 4, and 5σ. In addition, we have also considered cutoff distances r{sub c} = 2.5 and 3σ in combination with the inhomogeneous long-range corrections proposed in this work. The normal and tangential microscopic components of the pressure tensor are obtained using the mechanical or virial route in combination with the recipe of Irving and Kirkwood, while the macroscopic components are calculated using the Volume Perturbation thermodynamic route proposed by de Miguel and Jackson [J. Chem. Phys. 125, 164109 (2006)]. The vapour-liquid interfacial tension is evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the Test-Area methodology. In addition to the pressure tensor and the surface tension, we also obtain density profiles, coexistence densities, vapour pressure, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the cutoff distance and the long-range corrections on these properties. According to our results, the main effect of increasing the cutoff distance (at fixed temperature) is to sharpen the vapour-liquid interface, to decrease the vapour pressure, and to increase the width of the biphasic coexistence region. As a result, the interfacial

  5. Role of the interfacial area for structure and dynamics in polymer nanocomposites: molecular dynamics simulations of polystyrene with silica nanoparticles of different shapes

    NASA Astrophysics Data System (ADS)

    Liu, Shengyuan; Böhm, Michael C.; Müller-Plathe, Florian

    2016-10-01

    Polystyrene nanocomposites containing a fraction of silica nanoparticles of different geometries (sphere, cube and regular tetrahedron) have been investigated by coarse-grained molecular dynamics simulations. Structural and dynamic properties of the polymer chains in the presence of the nanoparticles have been analyzed as a function of the nanoparticle mass fraction and geometrical shape. It has been found that the dimension of the polymer chains in the interphase expands due to the polymer-nanoparticle interaction. Their global dimension (averaged over the whole sample), however, shrinks when increasing the total surface area of the nanoparticles. The conformational changes of polymer chains in the interphase are monitored by a chain orientation parameter. The profiles of the chain dimension and orientation as a function of their distance from the nanoparticle center of mass show that the interphase thickness is roughly equal to the radius of gyration of the polymer chains. Moreover, the dynamic behavior of the polymer chains in nanocomposites is analyzed by the center of mass diffusion coefficient, the relaxation time of the chain end-to-end vector and the characteristic escape time of the polymer chains from the interphase. Compared with neat polymers, both the global and local chain dynamics in nanocomposites are hindered with an increasing nanoparticle mass fraction and with an increasing surface area. The local chain dynamics in the interphase is stronger affected by the surface area of the nanoparticles than the global one. Specifically, the global diffusion coefficient of polymer chains is almost linearly reduced with the total surface area of the nanoparticles, whereas the global relaxation time of the chain end-to-end vector increases almost linearly with it. The interphase relaxation time of the polymer chains increases superlinearly with the surface area of an individual nanoparticle. Additionally, the characteristic escape time of polymer chains from

  6. Sorting cells by their dynamical properties

    NASA Astrophysics Data System (ADS)

    Henry, Ewan; Holm, Stefan H.; Zhang, Zunmin; Beech, Jason P.; Tegenfeldt, Jonas O.; Fedosov, Dmitry A.; Gompper, Gerhard

    2016-10-01

    Recent advances in cell sorting aim at the development of novel methods that are sensitive to various mechanical properties of cells. Microfluidic technologies have a great potential for cell sorting; however, the design of many micro-devices is based on theories developed for rigid spherical particles with size as a separation parameter. Clearly, most bioparticles are non-spherical and deformable and therefore exhibit a much more intricate behavior in fluid flow than rigid spheres. Here, we demonstrate the use of cells’ mechanical and dynamical properties as biomarkers for separation by employing a combination of mesoscale hydrodynamic simulations and microfluidic experiments. The dynamic behavior of red blood cells (RBCs) within deterministic lateral displacement (DLD) devices is investigated for different device geometries and viscosity contrasts between the intra-cellular fluid and suspending medium. We find that the viscosity contrast and associated cell dynamics clearly determine the RBC trajectory through a DLD device. Simulation results compare well to experiments and provide new insights into the physical mechanisms which govern the sorting of non-spherical and deformable cells in DLD devices. Finally, we discuss the implications of cell dynamics for sorting schemes based on properties other than cell size, such as mechanics and morphology.

  7. Sorting cells by their dynamical properties

    PubMed Central

    Henry, Ewan; Holm, Stefan H.; Zhang, Zunmin; Beech, Jason P.; Tegenfeldt, Jonas O.; Fedosov, Dmitry A.; Gompper, Gerhard

    2016-01-01

    Recent advances in cell sorting aim at the development of novel methods that are sensitive to various mechanical properties of cells. Microfluidic technologies have a great potential for cell sorting; however, the design of many micro-devices is based on theories developed for rigid spherical particles with size as a separation parameter. Clearly, most bioparticles are non-spherical and deformable and therefore exhibit a much more intricate behavior in fluid flow than rigid spheres. Here, we demonstrate the use of cells’ mechanical and dynamical properties as biomarkers for separation by employing a combination of mesoscale hydrodynamic simulations and microfluidic experiments. The dynamic behavior of red blood cells (RBCs) within deterministic lateral displacement (DLD) devices is investigated for different device geometries and viscosity contrasts between the intra-cellular fluid and suspending medium. We find that the viscosity contrast and associated cell dynamics clearly determine the RBC trajectory through a DLD device. Simulation results compare well to experiments and provide new insights into the physical mechanisms which govern the sorting of non-spherical and deformable cells in DLD devices. Finally, we discuss the implications of cell dynamics for sorting schemes based on properties other than cell size, such as mechanics and morphology. PMID:27708337

  8. Dynamical properties of the Rabi model

    NASA Astrophysics Data System (ADS)

    Hu, Binglu; Zhou, Huili; Chen, Shujie; Xianlong, Gao; Wang, Kelin

    2017-02-01

    We study the dynamical properties of the quantum Rabi model using a systematic expansion method. Based on the observation that the parity symmetry of the Rabi model is kept during evolution of the states, we decompose the initial state and the time-dependent one into positive and negative parity parts expanded by superposition of the coherent states. The evolutions of the corresponding positive and the negative parities are obtained, in which the expansion coefficients in the dynamical equations are known from the derived recurrence relation.

  9. Direct spontaneous growth and interfacial structural properties of inclined GaN nanopillars on r-plane sapphire

    SciTech Connect

    Adikimenakis, A.; Aretouli, K. E.; Tsagaraki, K.; Androulidaki, M.; Georgakilas, A.; Lotsari, A.; Dimitrakopulos, G. P. Kehagias, Th.; Komninou, Ph.

    2015-06-28

    The spontaneous growth of GaN nanopillars (NPs) by direct plasma-assisted molecular beam epitaxy on nitridated r-plane sapphire substrates has been studied. The emanation of metal-polarity NPs from inside an a-plane nonpolar GaN film was found to depend on both the substrate nitridation and the growth conditions. The density of NPs increased with increasing the duration of the nitridation process and the power applied on the radio-frequency plasma source, as well as the III/V flux ratio, while variation of the first two parameters enhanced the roughness of the substrate's surface. Transmission electron microscopy (TEM) techniques were employed to reveal the structural characteristics of the NPs and their nucleation mechanism from steps on the sapphire surface and/or interfacial semipolar GaN nanocrystals. Lattice strain measurements showed a possible Al enrichment of the first 5–6 monolayers of the NPs. By combining cross-sectional and plan-view TEM observations, the three-dimensional model of the NPs was constructed. The orientation relationship and interfacial accommodation between the NPs and the nonpolar a-plane GaN film were also elucidated. The NPs exhibited strong and narrow excitonic emission, suggesting an excellent structural quality.

  10. SiC (SCS-6) Fiber Reinforced-Reaction Formed SiC Matrix Composites: Microstructure and Interfacial Properties

    NASA Technical Reports Server (NTRS)

    Singh, M.; Dickerson, R. M.; Olmstead, Forrest A.; Eldridge, J. I.

    1997-01-01

    Microstructural and interfacial characterization of unidirectional SiC (SCS-6) fiber reinforced-reaction formed SiC (RFSC) composites has been carried out. Silicon-1.7 at.% molybdenum alloy was used as the melt infiltrant, instead of pure silicon, to reduce the activity of silicon in the melt as well as to reduce the amount of free silicon in the matrix. Electron microprobe analysis was used to evaluate the microstructure and phase distribution in these composites. The matrix is SiC with a bi-modal grain-size distribution and small amounts of MoSi2, silicon, and carbon. Fiber push-outs tests on these composites showed that a desirably low interfacial shear strength was achieved. The average debond shear stress at room temperature varied with specimen thickness from 29 to 64 MPa, with higher values observed for thinner specimens. Initial frictional sliding stresses showed little thickness dependence with values generally close to 30 MPa. Push-out test results showed very little change when the test temperature was increased to 800 C from room temperature, indicating an absence of significant residual stresses in the composite.

  11. Electrochemical and interfacial properties of (PEO)10LiCF3SO3-Al2O3 nanocomposite polymer electrolytes using ball milling

    NASA Astrophysics Data System (ADS)

    Shin, J. H.; Jung, B. S.; Jeong, S. S.; Kim, K. W.; Ahn, H. J.; Cho, K. K.; Ahn, J. H.

    2004-04-01

    Electrochemical and interfacial properties of (PEO)10LiCF3SO3-Al2O3 composite polymer electrolytes (CPEs) prepared by either ball milling or stirring are reported. Ball milling was introduced into a slurry preparative technique utilizing PEO, lithium salt and Al2O3 powder ranging from 5 to 15 wt.%. The ionic conductivity was increased by ball milling over a range of temperatures. In particular, a significant increase at low temperature below the melting point of crystalline PEO was observed. Interfacial stability between lithium electrode and CPE was significantly improved by the addition of alumina as well as by ball milling. The electrochemical stability window produced by (PEO)10LiCF3SO3-Al2O3 ball milling was higher than that of stirring, which was about 4.4 V. Charge/discharge performance of Li/CPE/S cells with (PEO)10LiCF3SO3-Al2O3-12 hr ball milling was superior to that of a pristine polymer electrolyte due to the low interface resistance and high ionic conductivity.

  12. Influence of an MgO interfacial layer on the properties of Pb(Zr,Ti)O3/ZnO ferroelectric-semiconductor heterostructures

    NASA Astrophysics Data System (ADS)

    Xiao, Bo; Walker, Brandon; Pradhan, Aswini K.

    2014-05-01

    We report on the study of high quality Pb(Zr,Ti)O3 thin films grown by radio-frequency magnetron sputtering on (0 0 0 1) ZnO with an MgO interfacial seed layer. A systematic investigation of the heterostructures has been performed by x-ray diffraction, atomic force microscopy (AFM) and ultraviolet-visible spectroscopy for the structural and optical properties, along with the electrical characterization and simulation. (0 1 1)-oriented perovskite phase was observed in Pb(Zr,Ti)O3 thin films which used the MgO seed layer, whereas the pyrochlore phase was dominant in the films deposited directly on ZnO. The surface morphology measured by AFM indicated that the introduction of the MgO interfacial seed layer promoted formation of a smooth surface and uniform grain structures in the thin films. The transmission spectra also showed an increase of the optical transmittance measured by ultraviolet-visible spectroscopy. The capacitance-voltage measurements exhibited butterfly-shaped capacitance curves which bear a resemblance to those of the typical metal-ferroelectric-metal structures. The characteristics of the polarization versus electric field were investigated by a simulation to understand the behaviour of the hysteresis loops in this metal-ferroelectric-insulator-semiconductor structure.

  13. Multifractal properties of ball milling dynamics

    SciTech Connect

    Budroni, M. A. Pilosu, V.; Rustici, M.; Delogu, F.

    2014-06-15

    This work focuses on the dynamics of a ball inside the reactor of a ball mill. We show that the distribution of collisions at the reactor walls exhibits multifractal properties in a wide region of the parameter space defining the geometrical characteristics of the reactor and the collision elasticity. This feature points to the presence of restricted self-organized zones of the reactor walls where the ball preferentially collides and the mechanical energy is mainly dissipated.

  14. Effect of cation dopants in zirconia on interfacial properties in nickel/zirconia systems: an atomistic modeling study

    NASA Astrophysics Data System (ADS)

    Iskandarov, Albert M.; Ding, Yingna; Umeno, Yoshitaka

    2017-02-01

    Cation doping is often used to stabilize the cubic or tetragonal phase of zirconia for enhanced thermomechanical and electrochemical properties. In the present paper we report a combined density functional theory (DFT) and molecular dynamics study of the effect of Sc, Y, and Ce dopants on properties of Ni/\\text{Zr}{{\\text{O}}2} interfaces and nickel sintering. First, we develop an MD model that is based on DFT data for various nickel/zirconia interfaces. Then, we employ the model to simulate Ni nanoparticles coalescing on a zirconia surface. The results show the possibility of particle migration by means of fast sliding over the surface when the work of separation is small (<1.0\\text{J} {{\\text{m}}-2} ). The sliding observed for the O-terminated Ni(1 1 1)/\\text{Zr}{{\\text{O}}2} (1 1 1) interface is not affected by dopants in zirconia because the work of separation of the doped interface stays small. The most pronounced effect of the dopants is observed for the Zr-terminated Ni(1 1 1)/\\text{Zr}{{\\text{O}}2} (1 1 1) interface, which possesses a large work of separation (4.4\\text{J} {{\\text{m}}-2} ) and thus restricts the sliding mechanism of Ni nanoparticle migration. DFT calculations for the interface revealed that dopants with a smaller covalent radius result in a larger energy barriers for Ni diffusion. We analyze this effect and discuss how it can be used to suppress nickel sintering by using the dopant selection.

  15. Influence of string-like cooperative atomic motion on surface diffusion in the (110) interfacial region of crystalline Ni

    PubMed Central

    Zhang, Hao; Yang, Ying; Douglas, Jack F.

    2015-01-01

    Although we often think about crystalline materials in terms of highly organized arrays of atoms, molecules, or even colloidal particles, many of the important properties of this diverse class of materials relating to their catalytic behavior, thermodynamic stability, and mechanical properties derive from the dynamics and thermodynamics of their interfacial regions, which we find they have a dynamics more like glass-forming (GF) liquids than crystals at elevated temperatures. This is a general problem arising in any attempt to model the properties of naturally occurring crystalline materials since many aspects of the dynamics of glass-forming liquids remain mysterious. We examine the nature of this phenomenon in the “simple” case of the (110) interface of crystalline Ni, based on a standard embedded-atom model potential, and we then quantify the collective dynamics in this interfacial region using newly developed methods for characterizing the cooperative dynamics of glass-forming liquids. As in our former studies of the interfacial dynamics of grain-boundaries and the interfacial dynamics of crystalline Ni nanoparticles (NPs), we find that the interface of bulk crystalline Ni exhibits all the characteristics of glass-forming materials, even at temperatures well below the equilibrium crystal melting temperature, Tm. This perspective offers a new approach to modeling and engineering the properties of crystalline materials. PMID:25725748

  16. Influence of string-like cooperative atomic motion on surface diffusion in the (110) interfacial region of crystalline Ni.

    PubMed

    Zhang, Hao; Yang, Ying; Douglas, Jack F

    2015-02-28

    Although we often think about crystalline materials in terms of highly organized arrays of atoms, molecules, or even colloidal particles, many of the important properties of this diverse class of materials relating to their catalytic behavior, thermodynamic stability, and mechanical properties derive from the dynamics and thermodynamics of their interfacial regions, which we find they have a dynamics more like glass-forming (GF) liquids than crystals at elevated temperatures. This is a general problem arising in any attempt to model the properties of naturally occurring crystalline materials since many aspects of the dynamics of glass-forming liquids remain mysterious. We examine the nature of this phenomenon in the "simple" case of the (110) interface of crystalline Ni, based on a standard embedded-atom model potential, and we then quantify the collective dynamics in this interfacial region using newly developed methods for characterizing the cooperative dynamics of glass-forming liquids. As in our former studies of the interfacial dynamics of grain-boundaries and the interfacial dynamics of crystalline Ni nanoparticles (NPs), we find that the interface of bulk crystalline Ni exhibits all the characteristics of glass-forming materials, even at temperatures well below the equilibrium crystal melting temperature, Tm. This perspective offers a new approach to modeling and engineering the properties of crystalline materials.

  17. Three-Dimensional Adhesion Map Based on Surface and Interfacial Cutting Analysis System for Predicting Adhesion Properties of Composite Electrodes.

    PubMed

    Kim, Kyuman; Byun, Seoungwoo; Cho, Inseong; Ryou, Myung-Hyun; Lee, Yong Min

    2016-09-14

    Using a surface and interfacial cutting analysis system (SAICAS) that can measure the adhesion strength of a composite electrode at a specific depth from the surface, we can subdivide the adhesion strength of a composite electrode into two classes: (1) the adhesion strength between the Al current collector and the cathode composite electrode (FAl-Ca) and (2) the adhesion strength measured at the mid-depth of the cathode composite electrode (Fmid). Both adhesion strengths, FAl-Ca and Fmid, increase with increasing electrode density and loading level. From the SAICAS measurement, we obtain a mathematical equation that governs the adhesion strength of the composite electrodes. This equation revealed a maximum accuracy of 97.2% and 96.1% for FAl-Ca and Fmid, respectively, for four randomly chosen composite electrodes varying in electrode density and loading level.

  18. Reprint of "Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)"

    NASA Astrophysics Data System (ADS)

    Prada, Stefano; Giordano, Livia; Pacchioni, Gianfranco; Goniakowski, Jacek

    2017-02-01

    We compare the performances of different DFT functionals applied to ultra-thin MgO(100) films supported on the Ag(100) surface, a prototypical system of a weakly interacting oxide/metal interface, extensively studied in the past. Beyond semi-local DFT-GGA approximation, we also use the hybrid DFT-HSE approach to improve the description of the oxide electronic structure. Moreover, to better account for the interfacial adhesion, we include the van de Waals interactions by means of either the semi-empirical force fields by Grimme (DFT-D2 and DFT-D2*) or the self-consistent density functional optB88-vdW. We compare and discuss the results on the structural, electronic, and adhesion characteristics of the interface as obtained for pristine and oxygen-deficient Ag-supported MgO films in the 1-4 ML thickness range.

  19. Dynamically hot galaxies. I - Structural properties

    NASA Technical Reports Server (NTRS)

    Bender, Ralf; Burstein, David; Faber, S. M.

    1992-01-01

    Results are reported from an analysis of the structural properties of dynamically hot galaxies which combines central velocity dispersion, effective surface brightness, and effective radius into a new 3-space (k), in which the axes are parameters that are physically meaningful. Hot galaxies are found to divide into groups in k-space that closely parallel conventional morphological classifications, namely, luminous ellipticals, compacts, bulges, bright dwarfs, and dwarf spheroidals. A major sequence is defined by luminous ellipticals, bulges, and most compacts, which together constitute a smooth continuum in k-space. Several properties vary smoothly with mass along this continuum, including bulge-to-disk ratio, radio properties, rotation, degree of velocity anisotropy, and 'unrelaxed'. A second major sequence is comprised of dwarf ellipticals and dwarf spheroidals. It is suggested that mass loss is a major factor in hot dwarf galaxies, but the dwarf sequence cannot be simply a mass-loss sequence, as it has the wrong direction in k-space.

  20. A preliminary study on the dynamic-mechanical behaviour of compression moulded polypropylene/carbon fiber composites interfacially modified by a succinic anhydride grafted atactic polypropylene from polymer wastes

    NASA Astrophysics Data System (ADS)

    García-Martínez, Jesús María; Areso, Susana; Collar, Emilia P.

    2016-05-01

    Present communication is devoted to the study of the effect of a novel interfacial agent in polypropylene/carbon fibre composites. The interfacial agent used is a succinic anhydride grafted atactic polypropylene containing both succinic bridges and side grafts (aPP-SASA) and with 5.6% (5.6.10-4g/mol) of grafting content obtained at the GIP labs. The study considers the study dynamic-mechanical behaviour with temperature at a frequency of 1 hz to ascertain the differences in the interfacial activity. The samples were compression molded in order to isolate as far as possible the effect of the solely aPP-SASA in absence of those synergetic effects due to the preferential orientation of the fibres.

  1. Effects of Post Annealing Treatments on the Interfacial Chemical Properties and Band Alignment of AlN/Si Structure Prepared by Atomic Layer Deposition.

    PubMed

    Sun, Long; Lu, Hong-Liang; Chen, Hong-Yan; Wang, Tao; Ji, Xin-Ming; Liu, Wen-Jun; Zhao, Dongxu; Devi, Anjana; Ding, Shi-Jin; Zhang, David Wei

    2017-12-01

    The influences of annealing temperature in N2 atmosphere on interfacial chemical properties and band alignment of AlN/Si structure deposited by atomic layer deposition have been investigated based on x-ray photoelectron spectroscopy and spectroscopic ellipsometry. It is found that more oxygen incorporated into AlN film with the increasing annealing temperature, resulting from a little residual H2O in N2 atmosphere reacting with AlN film during the annealing treatment. Accordingly, the Si-N bonding at the interface gradually transforms to Si-O bonding with the increasing temperature due to the diffusion of oxygen from AlN film to the Si substrate. Specially, the Si-O-Al bonding state can be detected in the 900 °C-annealed sample. Furthermore, it is determined that the band gap and valence band offset increase with increasing annealing temperature.

  2. Influences of acid-base property of membrane on interfacial interactions related with membrane fouling in a membrane bioreactor based on thermodynamic assessment.

    PubMed

    Zhao, Leihong; Qu, Xiaolu; Zhang, Meijia; Lin, Hongjun; Zhou, Xiaoling; Liao, Bao-Qiang; Mei, Rongwu; Hong, Huachang

    2016-08-01

    Failure of membrane hydrophobicity in predicting membrane fouling requires a more reliable indicator. In this study, influences of membrane acid base (AB) property on interfacial interactions in two different interaction scenarios in a submerged membrane bioreactor (MBR) were studied according to thermodynamic approaches. It was found that both the polyvinylidene fluoride (PVDF) membrane and foulant samples in the MBR had relatively high electron donor (γ(-)) component and low electron acceptor (γ(+)) component. For both of interaction scenarios, AB interaction was the major component of the total interaction. The results showed that, the total interaction monotonically decreased with membrane γ(-), while was marginally affected by membrane γ(+), suggesting that γ(-) could act as a reliable indicator for membrane fouling prediction. This study suggested that membrane modification for fouling mitigation should orient to improving membrane surface γ(-) component rather than hydrophilicity.

  3. The effects of Bi4Ti3O12 interfacial ferroelectric layer on the dielectric properties of Au/n-Si structures

    NASA Astrophysics Data System (ADS)

    Gökçen, Muharrem; Yıldırım, Mert

    2015-06-01

    Au/n-Si metal-semiconductor (MS) and Au/Bi4Ti3O12/n-Si metal-ferroelectric-semiconductor (MFS) structures were fabricated and admittance measurements were held between 5 kHz and 1 MHz at room temperature so that dielectric properties of these structures could be investigated. The ferroelectric interfacial layer Bi4Ti3O12 decreased the polarization voltage by providing permanent dipoles at metal/semiconductor interface. Depending on different mechanisms, dispersion behavior was observed in dielectric constant, dielectric loss and loss tangent versus bias voltage plots of both MS and MFS structures. The real and imaginary parts of complex modulus of MFS structure take smaller values than those of MS structure, because permanent dipoles in ferroelectric layer cause a large spontaneous polarization mechanism. While the dispersion in AC conductivity versus frequency plots of MS structure was observed at high frequencies, for MFS structure it was observed at lower frequencies.

  4. Effects of Post Annealing Treatments on the Interfacial Chemical Properties and Band Alignment of AlN/Si Structure Prepared by Atomic Layer Deposition

    NASA Astrophysics Data System (ADS)

    Sun, Long; Lu, Hong-Liang; Chen, Hong-Yan; Wang, Tao; Ji, Xin-Ming; Liu, Wen-Jun; Zhao, Dongxu; Devi, Anjana; Ding, Shi-Jin; Zhang, David Wei

    2017-02-01

    The influences of annealing temperature in N2 atmosphere on interfacial chemical properties and band alignment of AlN/Si structure deposited by atomic layer deposition have been investigated based on x-ray photoelectron spectroscopy and spectroscopic ellipsometry. It is found that more oxygen incorporated into AlN film with the increasing annealing temperature, resulting from a little residual H2O in N2 atmosphere reacting with AlN film during the annealing treatment. Accordingly, the Si-N bonding at the interface gradually transforms to Si-O bonding with the increasing temperature due to the diffusion of oxygen from AlN film to the Si substrate. Specially, the Si-O-Al bonding state can be detected in the 900 °C-annealed sample. Furthermore, it is determined that the band gap and valence band offset increase with increasing annealing temperature.

  5. Ionic Effects on Supercritical CO2-Brine Interfacial Tensions: Molecular Dynamics Simulations and a Universal Correlation with Ionic Strength, Temperature, and Pressure.

    PubMed

    Zhao, Lingling; Ji, Jiayuan; Tao, Lu; Lin, Shangchao

    2016-09-13

    For geological CO2 storage in deep saline aquifers, the interfacial tension (IFT) between supercritical CO2 and brine is critical for the storage security and design of the storage capacitance. However, currently, no predictive model exists to determine the IFT of supercritical CO2 against complex electrolyte solutions involving various mixed salt species at different concentrations and compositions. In this paper, we use molecular dynamics (MD) simulations to investigate the effect of salt ions on the incremental IFT at the supercritical CO2-brine interface with respect to that at the reference supercritical CO2-water interface. Supercritical CO2-NaCl solution, CO2-CaCl2 solution and CO2-(NaCl+CaCl2) mixed solution systems are simulated at 343 K and 20 MPa under different salinities and salt compositions. We find that the valence of the cations is the primary contributor to the variation in IFT, while the Lennard-Jones potentials for the cations pose a smaller impact on the IFT. Interestingly, the incremental IFT exhibits a general linear correlation with the ionic strength in the above three electrolyte systems, and the slopes are almost identical and independent of the solution types. Based on this finding, a universal predictive formula for IFTs of CO2-complex electrolyte solution systems is established, as a function of ionic strength, temperature, and pressure. The predicted IFTs using the established formula agree perfectly (with a high statistical confidence level of ∼96%) with a wide range of experimental data for CO2 interfacing with different electrolyte solutions, such as those involving MgCl2 and Na2SO4. This work provides an efficient and accurate route to directly predict IFTs in supercritical CO2-complex electrolyte solution systems for practical engineering applications, such as geological CO2 sequestration in deep saline aquifers and other interfacial systems involving complex electrolyte solutions.

  6. Structural and dynamical properties of complex networks

    NASA Astrophysics Data System (ADS)

    Ghoshal, Gourab

    Recent years have witnessed a substantial amount of interest within the physics community in the properties of networks. Techniques from statistical physics coupled with the widespread availability of computing resources have facilitated studies ranging from large scale empirical analysis of the worldwide web, social networks, biological systems, to the development of theoretical models and tools to explore the various properties of these systems. Following these developments, in this dissertation, we present and solve for a diverse set of new problems, investigating the structural and dynamical properties of both model and real world networks. We start by defining a new metric to measure the stability of network structure to disruptions, and then using a combination of theory and simulation study its properties in detail on artificially generated networks; we then compare our results to a selection of networks from the real world and find good agreement in most cases. In the following chapter, we propose a mathematical model that mimics the structure of popular file-sharing websites such as Flickr and CiteULike and demonstrate that many of its properties can solved exactly in the limit of large network size. The remaining part of the dissertation primarily focuses on the dynamical properties of networks. We first formulate a model of a network that evolves under the addition and deletion of vertices and edges, and solve for the equilibrium degree distribution for a variety of cases of interest. We then consider networks whose structure can be manipulated by adjusting the rules by which vertices enter and leave the network. We focus in particular on degree distributions and show that, with some mild constraints, it is possible by a suitable choice of rules to arrange for the network to have any degree distribution we desire. In addition we define a simple local algorithm by which appropriate rules can be implemented in practice. Finally, we conclude our

  7. Dynamical properties of transportation on complex networks

    NASA Astrophysics Data System (ADS)

    Shen, Bo; Gao, Zi-You

    2008-02-01

    We study the dynamical properties of transportation considering the topology structure of networks and congestion effects, based on a proposed simple model. We analyze the behavior of the model for finding out the relationship between the properties of transportation and the structure of network. Analysis and numerical results demonstrate that the transition from free flow to congested regime can be observed for both single link load and network load, but it is discontinuous for single link and continuous for network. We also find that networks with large average degree have small average link betweenness and are more tolerant to congestion, and networks with homogeneous structure can hold more vehicles in stationary state at the subcritical region. Furthermore, by allotting capacity with different mode to links, a manner of enhancing the performance of networks is introduced, which should be helpful in the design of traffic networks.

  8. Correlations between electrical and elastic properties of solid-liquid composites with interfacial energy-controlled equilibrium microstructures

    NASA Astrophysics Data System (ADS)

    Pervukhina, Marina; Kuwahara, Yasuto

    2008-01-01

    Electrical conductivity and seismic velocity are studied for plausible pore geometries in the Earth's interior for reliable quantitative analysis of experimental data such as seismic tomography and magnetotelluric explorations. Electrical conductivity of a two-phase system with equilibrium, interfacial energy-controlled phase geometry is calculated for the dihedral angles θ = 40°-100° that are typical for rock-aqueous fluid and θ = 20°-60° for rock-melt systems of lower crust and upper mantle for the case of tetrakaidecahedral grains. Electrical conductivity vs. seismic velocity correlations are acquired by combining of the simulated electrical conductivities with the seismic velocity calculated with the help of equilibrium geometry model Takei [Takei, Y., Effect of pore geometry on VP/ VS: From equilibrium geometry to crack. J. Geophys. Res. 107 (2002): 10.1029/2001JB000522.] for the same pore geometries. The results show that electrical conductivity gradually decreases reaching zero when seismic velocities reach seismic velocities of intact rock for rock-melt systems, while for rock-aqueous fluid systems with θ ≥ 60° conductivity drops to zero at velocities up to 10% smaller. This can explain the seeming discrepancy of the low seismic velocity region, attributed to the high fluid fraction, and the low electrical conductivity of the same region, which is sometimes faced at collocated electromagnetic and seismic experiments.

  9. Multilayered poly(vinylidene fluoride) composite membranes with improved interfacial compatibility: correlating pervaporation performance with free volume properties.

    PubMed

    An, Quanfu; Chen, Jung-Tsai; De Guzman, Manuel; Hung, Wei-Song; Lee, Kueir-Rarn; Lai, Juin-Yih

    2011-09-06

    A spin-coating process integrated with an ozone-induced graft polymerization technique was applied in this study. The purpose was to improve the poor interfacial compatibility between a selective layer of poly(2-hydroxyethyl methacrylate) (PHEMA) and the surface of a poly(vinylidene fluoride) (PVDF) substrate. The composite membranes thus fabricated were tested for their pervaporation performance in dehydrating an ethyl acetate/water mixture. Furthermore, the composite membranes were characterized by field emission scanning electron microscopy (FE-SEM) for morphological change observation and by Fourier transform infrared spectroscopy equipped with attenuated total reflectance (ATR-FTIR) for surface chemical composition analysis. Effects of grafting density and spin-coating speed on pervaporation performance were examined. The composite membrane pervaporation performance was elucidated by means of free volume and depth profile data obtained with the use of a variable monoenergy slow positron beam (VMSPB). Results indicated that a smaller free volume was correlated with a higher pervaporation performance of a composite membrane consisting of a selective layer of spin-coated PHEMA on a PHEMA-grafted PVDF substrate (S-PHEMA/PHEMA-g-PVDF). The composite membrane depth profile illustrated that an S-PHEMA layer spin-coated at a higher revolutions per minute (rpm) was thinner and denser than that at a lower rpm.

  10. Dynamical properties of Bose-Einstein condensates

    NASA Astrophysics Data System (ADS)

    Navarro, Rafael

    Bose-Einstein condensates (BECs) provide a testbed for a wide array of coherent structures with complex dynamical properties. Of these structures, vortices and two-component BECs are at the forefront in understanding fundamental properties of BECs and have been under intense scrutiny in both experiments and theoretical studies. The behavior of these structures elucidates the mechanics of nonlinear processes that give rise to patterns in vortex lattices and patterns in binary BECs. This has lead to the integration of BECs into the new field of emergent phenomena that has unified many seemingly unrelated disciplines because at a fundamental level, the nonlinear processes provide a blueprint to give rise to coherence out of randomness. First, we study the interactions between two atomic species in a binary BEC to determine conditions for miscibility, oscillations between species, steady state solutions and their stability. Second, the two component system is extended to a quasi-2D systems for a pancake-shaped condensate. Third, the shape of the background atomic density as well as the background with a vortex is studied to determine the role of the phase and background on the precession of a vortex. Lastly, the dynamics of small clusters of same charge vortices in a trapped BEC is studied giving fixed point configurations that rotate at a constant speed.

  11. Composition dependent interfacial thermal stability, band alignment and electrical properties of Hf1-xTixO2/Si gate stacks

    NASA Astrophysics Data System (ADS)

    Zhang, J. W.; He, G.; Liu, M.; Chen, H. S.; Liu, Y. M.; Sun, Z. Q.; Chen, X. S.

    2015-08-01

    The optical properties, interface chemistry and band alignment of Hf1-xTixO2 (x = 0.03, 0.08, 0.12 and 0.20) high-k gate dielectric thin films, deposited by RF sputtering on Si substrate, have been systematically investigated. The effect of TiO2 incorporation on the interfacial chemical structure and energy-band discontinuities has been investigated by using X-ray photoelectron spectroscopy (XPS) and ultraviolet-visible spectroscopy (UV-vis). It has been found that the band gap and band offsets of the Hf1-xTixO2 thin film decrease with the increase of TiO2 concentration. Meanwhile, the obtained band offsets are all over 1 eV. Thin film capacitors fabricated with the MOS configuration of Al/Hf1-xTixO2/n-Si/Al exhibits excellent electrical properties with low interface state density, hysteresis voltage and low leakage current density. The suitable band gap, symmetrical band offsets relative to Si and prominent electrical properties render sputtering-derived Hf1-xTixO2 with 9% TiO2 films as promising candidates for high-k gate dielectrics.

  12. The influence of interfacial properties on two-phase liquid flow of organic contaminants in groundwater. Progress report, September 1, 1993--August 31, 1994

    SciTech Connect

    Demond, A.H.; Hayes, K.F.

    1994-04-01

    Wettability is sometimes described as the most important factor influencing two-phase flow in porous media. A groundwater aquifer is often thought of as water-wet. But that state, in reality, depends on the nature of the aquifer solids, the composition of the groundwater and the properties of the organic liquid contaminant. The primary purpose of the research conducted here is to examine quantitatively the impact on wettability of a range of factors which may be critical at actual DOE waste sites. The goal is to understand how sorption at the various interfaces of the system modifies interfacial properties, primarily wettability, and then how, in turn, wettability determines the soil transport property of capillary pressure as a function of saturation. Specifically, this research seeks to (1) determine the range of wettability changes that may occur for DOE waste sites using wettability measures suitable for complex systems, (2) establish a correlation between these alternate measures of wettability and the contact angle, (3) establish the mechanism by which metals, organic solutes and soil particle coatings impact wettability, (4) evaluate whether the methodology developed in previous project periods among sorption, contact angle, and capillary pressure can be extended to more complex systems.

  13. Nondestructive Investigation of Heterojunction Interfacial Properties Using Two-Wavelength Raman Spectroscopy on Thin-Film CdS/CdTe Solar Cells.

    PubMed

    Zeng, Guanggen; Harrison, Paul; Kidman, Ali; Al-Mebir, Alaa; Feng, Lianghuan; Wu, Judy

    2016-09-01

    Raman spectra specific to CdS and CdTe were obtained on the CdS/CdTe heterojunction interface by employing two excitation wavelengths of λ1 = 488 nm and λ2 = 633 nm, respectively, from the glass side of Glass/FTO/CdS/CdTe/HgTe:Cu:graphite/Ag solar cells fabricated using pulsed-laser deposition (PLD). This two-wavelength Raman spectroscopy approach, with one wavelength selected below the absorption edge of the window layer (λ2 in this case), allows nondestructive characterization of the CdS/CdTe heterojunction and therefore correlation of the interfacial properties with the solar cell performance. In this study, the evolution of the interfacial strain relaxation during cell fabrication process was found to be affected not only by the inter-diffusion of S and Te corresponding to the formation of CdSxTe1-x ternary alloy with a various x from ∼0.01 to ∼0.067, but also by the variation in misfit dislocations (MDs) at CdS/CdTe interface from Raman TO/LO ratio ∼2.85 for as-deposited sample to TO/LO ∼4.44 for the cells post treatment. This is consistent with the change of the Urbach energy from 0.03 eV to 0.09 eV, indicative of the deterioration of crystalline quality of CdTe at interface although improved CdTe crystalline quality was observed away from the interface after the CdCl2 annealing. This difference crucially impacted on the rectification characteristics of the CdS/CdTe heterojunction and therefore the solar cell performance.

  14. Droplets in microchannels: dynamical properties of the lubrication film

    NASA Astrophysics Data System (ADS)

    Huerre, Axel; Theodoly, Olivier; Leshansky, Alexander; Valignat, Marie-Pierre; Cantat, Isabelle; Jullien, Marie-Caroline

    2015-11-01

    The motion of droplets or bubbles in confined geometries has been extensively studied; showing an intrinsic relationship between the lubrication film thickness and the droplet velocity. When capillary forces dominate, the lubrication film thickness evolves non linearly with the capillary number due to viscous dissipation both in the droplet and between meniscus and wall. However, this film may become thin enough (tens of nanometers) that intermolecular forces come into play and affect classical scalings. Our experiments yield highly resolved topographies of the shape of the interface and allow us to bring new insights into droplet dynamics in microfluidics. We find and characterize two distinct dynamical regimes, dominated respectively by capillary and intermolecular forces. In the first regime, we also identified a model with interfacial boundary condition considering only viscous stress continuity that agrees well with film thickness dynamics and interface velocity measurement.

  15. Mechanics of interfacial composite materials.

    PubMed

    Subramaniam, Anand Bala; Abkarian, Manouk; Mahadevan, L; Stone, Howard A

    2006-11-21

    Recent experiments and simulations have demonstrated that particle-covered fluid/fluid interfaces can exist in stable nonspherical shapes as a result of the steric jamming of the interfacially trapped particles. The jamming confers the interface with solidlike properties. We provide an experimental and theoretical characterization of the mechanical properties of these armored objects, with attention given to the two-dimensional granular state of the interface. Small inhomogeneous stresses produce a plastic response, while homogeneous stresses produce a weak elastic response. Shear-driven particle-scale rearrangements explain the basic threshold needed to obtain the near-perfect plastic deformation that is observed. Furthermore, the inhomogeneous stress state of the interface is exhibited experimentally by using surfactants to destabilize the particles on the surface. Since the interfacially trapped particles retain their individual characteristics, armored interfaces can be recognized as a kind of composite material with distinct chemical, structural, and mechanical properties.

  16. Understanding the interfacial behavior in isopycnic Lennard-Jones mixtures by computer simulations.

    PubMed

    Garrido, José Matías; Piñeiro, Manuel M; Mejía, Andrés; Blas, Felipe J

    2016-01-14

    The physical characterization of the singular interfacial behavior of heterogeneous fluid systems is a very important step in preliminary stages of the design process, and also in the subsequent procedures for the determination of the optimal operating conditions. Molar isopycnicity or molar density inversion is a special case of phase equilibrium behavior that directly affects the relative position of phases in heterogeneous mixtures, without being affected by gravitational fields. This work is dedicated to characterize the impact of molar density inversion on the interfacial properties of Lennard-Jones binary mixtures. The results and specific trends of the molar density inversion phenomena on the peculiar calculated composition profiles across the interface and interfacial tensions are explored by using canonical molecular dynamics simulations of the Lennard-Jones binary mixtures. Our results show that the density inversion causes drastic changes in the density profiles of the mixtures. In particular, symmetrical and equal-sized Lennard-Jones mixtures always exhibit desorption along the interfacial zone, i.e. the interfacial concentration profiles show a relative minimum at the interface of the total density profiles that increases when the dispersive energy parameter (ε(ij)) between unlike species decreases. However, as the asymmetry of the Lennard-Jones mixtures increases (σ(i) ≠ σ(j)), the concentration profiles display a relative maximum at the interface, which implies the adsorption of the total density profiles along the interfacial zone.

  17. A comparative study on the effects of ultrathin luminescent graphene oxide quantum dot (GOQD) and graphene oxide (GO) nanosheets on the interfacial interactions and mechanical properties of an epoxy composite.

    PubMed

    Karimi, B; Ramezanzadeh, B

    2017-05-01

    The reinforcement effect of graphene oxide nanosheets on the mechanical properties of an epoxy coating has been extensively studied. However, the effect of graphene oxide quantum dot (GOQD) as a new unique carbon based nanomaterial (with lateral dimension of 5-6nm and thickness of one carbon atom) on the mechanical properties of epoxy coating has not been reported and compared with GO yet. So this study aims at fabrication of a high-performance polymer composite with unique mechanical properties using GOQD nanosheets. GO and GOQD were obtained through two different strategies of "top-down" synthesis from an expandable graphite by a modified Hummers' method and an easy "bottom-up" method by carbonizing citric acid, respectively. The morphology, size distribution, microstructure and chemistry of the GO and GOQD were compared by utilizing X-ray diffraction (XRD) analysis, atomic force microscopy (AFM), high resolution-transmission electron microscopy (HR-TEM), high resolution field-emission scanning electron microscopy (FE-SEM), thermal gravimetric analysis (TGA), Fourier transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS). Results obtained from these analyses confirmed successful synthesize of GOQD and GO nanosheets. The reinforcement effect of GO and GOQD nanosheets on the mechanical properties of the epoxy coating was studied by dynamic mechanical thermal analysis (DMTA) and tensile test. It was found that the GOQD could remarkably enhance the energy of break, Young's modulus, tensile stress and interfacial interactions compared to the neat epoxy and the one reinforced with GO nanosheets. GOQD improved the fracture toughness by factor of 175% and 700% compared to the GO/Epoxy and neat epoxy, respectively.

  18. An approach towards tailoring interfacial structures and properties of multiphase renewable thermoplastics from lignin–nitrile rubber

    SciTech Connect

    Bova, Tony; Tran, Chau D.; Balakshin, Mikhail Y.; Chen, Jihua; Capanema, Ewellyn A.; Naskar, Amit K.

    2016-08-08

    Lignin-derived thermoplastics and elastomers with both versatile performance and commercialization potential have been an elusive pursuit for the past several decades. Lignin content has been limited to about 30 wt %, often requiring chemical modification, solvent fractionation of lignin, or prohibitively expensive additives. Each of these factors is a deterrent to industrial adoption of lignin-based polymers, limiting the potential of this renewable resource. Herein we describe high-performance multiphase thermoplastics made with a blend of 41 wt % unmodified industrial lignin and low-cost additives in a matrix of general-purpose acrylonitrile-butadiene rubber (NBR). Hardwood soda lignin (HSL) and softwood kraft lignin (SKL) were blended under high shear conditions with NBR, carbon black (CB), polyethylene oxide (PEO), boric acid (BA), and dicumyl peroxide (DCP). This combination with SKL lignin in the proper proportions resulted in a thermoplastic with a tensile strength and failure strain of 25.2 MPa and 9 %, respectively; it exhibited an unexpected tensile yield, similar to that of ABS, a commodity thermoplastic. The analogous HSL lignin compositions are tough materials with tensile strengths of 7.3 16.7 MPa and failure strain of 80 140 %. The contrasting ductility and yield stress behavior were analyzed based on the compositions morphology and interfacial structure arising from the nature of each lignin studied. Lastly, the roles of CB as a reinforcement in the rubbery phase, DCP and BA as cross-linkers to create multiphase networks, and PEO to promote the adhesion and compatibility of lignin in commercial-grade NBR are also discussed in detail.

  19. Effect of Interfacial Microstructure Evolution on Mechanical Properties and Fracture Behavior of Friction Stir-Welded Al-Cu Joints

    NASA Astrophysics Data System (ADS)

    Xue, P.; Xiao, B. L.; Ma, Z. Y.

    2015-07-01

    The interfacial microstructure evolution of Al-Cu joints during friction stir welding and post-welding annealing and its influence on the tensile strength and the fracture behavior were investigated in detail. An obvious interface including three sub-layers of α-Al, Al2Cu, and Al4Cu9 intermetallic compound (IMC) layers is generated in the as-FSW joint. With the development of annealing process, the α-Al layer disappeared and a new IMC layer of AlCu formed between initial two IMC layers of Al2Cu and Al4Cu9. The growth rate of IMC layers was diffusion controlled before the formation of Kirkendall voids, with activation energy of 117 kJ/mol. When the total thickness of IMC layers was less than the critical value of 2.5 μm, the FSW joints fractured at the heat-affected zone of Al side with a high ultimate tensile strength (UTS) of ~100 MPa. When the thickness of IMC layers exceeded 2.5 μm, the joints fractured at the interface. For relatively thin IMC layer, the joints exhibited a slightly decreased UTS of ~90 MPa and an inter-granular fracture mode with crack propagating mainly between the Al2Cu and AlCu IMC layers. However, when the IMC layer was very thick, crack propagated in the whole IMC layers and the fracture exhibited trans-granular mode with a greatly decreased UTS of 50-60 MPa.

  20. An approach towards tailoring interfacial structures and properties of multiphase renewable thermoplastics from lignin–nitrile rubber

    DOE PAGES

    Bova, Tony; Tran, Chau D.; Balakshin, Mikhail Y.; ...

    2016-08-08

    Lignin-derived thermoplastics and elastomers with both versatile performance and commercialization potential have been an elusive pursuit for the past several decades. Lignin content has been limited to about 30 wt %, often requiring chemical modification, solvent fractionation of lignin, or prohibitively expensive additives. Each of these factors is a deterrent to industrial adoption of lignin-based polymers, limiting the potential of this renewable resource. Herein we describe high-performance multiphase thermoplastics made with a blend of 41 wt % unmodified industrial lignin and low-cost additives in a matrix of general-purpose acrylonitrile-butadiene rubber (NBR). Hardwood soda lignin (HSL) and softwood kraft lignin (SKL)more » were blended under high shear conditions with NBR, carbon black (CB), polyethylene oxide (PEO), boric acid (BA), and dicumyl peroxide (DCP). This combination with SKL lignin in the proper proportions resulted in a thermoplastic with a tensile strength and failure strain of 25.2 MPa and 9 %, respectively; it exhibited an unexpected tensile yield, similar to that of ABS, a commodity thermoplastic. The analogous HSL lignin compositions are tough materials with tensile strengths of 7.3 16.7 MPa and failure strain of 80 140 %. The contrasting ductility and yield stress behavior were analyzed based on the compositions morphology and interfacial structure arising from the nature of each lignin studied. Lastly, the roles of CB as a reinforcement in the rubbery phase, DCP and BA as cross-linkers to create multiphase networks, and PEO to promote the adhesion and compatibility of lignin in commercial-grade NBR are also discussed in detail.« less

  1. Interfacial enhancement of carbon fiber composites by generation 1-3 dendritic hexamethylenetetramine functionalization

    NASA Astrophysics Data System (ADS)

    Ma, Lichun; Meng, Linghui; Fan, Dapeng; He, Jinmei; Yu, Jiali; Qi, Meiwei; Chen, Zhongwu; Huang, Yudong

    2014-03-01

    PAN-based carbon fibers (CF) were functionalized with generation (n) 1-3 dendritic hexamethylenetetramine (HMTA) (denoted as CF-Gn-HMTA, n = 1, 2 and 3) in an attempt to improve the interfacial properties between carbon fibers and epoxy matrix. Scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), dynamic contact angle analysis (DCA), interfacial shear strength (IFSS) and single fiber tensile testing were carried out to investigate the functionalization process of carbon fibers and the interfacial properties of the composites. Experimental results showed that generation (n) 1-3 dendritic hexamethylenetetramine was grafted uniformly on the fiber surface through the chemical reaction, and then it increased significantly the fiber surface polarity and roughness. The surface energy and IFSS of carbon fibers increased obviously after the graft CF-G3-HMTA, by 147.6% and 81%, respectively. Generation (n) 1-3 dendritic hexamethylenetetramine enhanced effectively the interfacial adhesion of the composites by improving resin wettability, increasing chemical bonding and mechanical interlocking, and the interfacial adhesion increased with dendritic generation number. Moreover, the grafting of generation (n) 1-3 dendritic hexamethylenetetramine on the carbon fiber surface improved the fiber tensile strength, which is beneficial to the in-plane properties of the resulting composites.

  2. Brownian Dynamics Simulation of Protein Solutions: Structural and Dynamical Properties

    PubMed Central

    Mereghetti, Paolo; Gabdoulline, Razif R.; Wade, Rebecca C.

    2010-01-01

    The study of solutions of biomacromolecules provides an important basis for understanding the behavior of many fundamental cellular processes, such as protein folding, self-assembly, biochemical reactions, and signal transduction. Here, we describe a Brownian dynamics simulation procedure and its validation for the study of the dynamic and structural properties of protein solutions. In the model used, the proteins are treated as atomically detailed rigid bodies moving in a continuum solvent. The protein-protein interaction forces are described by the sum of electrostatic interaction, electrostatic desolvation, nonpolar desolvation, and soft-core repulsion terms. The linearized Poisson-Boltzmann equation is solved to compute electrostatic terms. Simulations of homogeneous solutions of three different proteins with varying concentrations, pH, and ionic strength were performed. The results were compared to experimental data and theoretical values in terms of long-time self-diffusion coefficients, second virial coefficients, and structure factors. The results agree with the experimental trends and, in many cases, experimental values are reproduced quantitatively. There are no parameters specific to certain protein types in the interaction model, and hence the model should be applicable to the simulation of the behavior of mixtures of macromolecules in cell-like crowded environments. PMID:21112303

  3. Nb and Ta layer doping effects on the interfacial energetics and electronic properties of LaAlO3/SrTiO3 heterostructure: first-principles analysis.

    PubMed

    Nazir, Safdar; Behtash, Maziar; Cheng, Jianli; Luo, Jian; Yang, Kesong

    2016-01-28

    The two-dimensional electron gas (2DEG) formed at the n-type (LaO)(+1)/(TiO2)(0) interface in the polar/nonpolar LaAlO3/SrTiO3 (LAO/STO) heterostructure (HS) has emerged as a prominent research area because of its great potential for nanoelectronic applications. Due to its practical implementation in devices, desired physical properties such as high charge carrier density and mobility are vital. In this respect, 4d and 5d transition metal doping near the interfacial region is expected to tailor electronic properties of the LAO/STO HS system effectively. Herein, we studied Nb and Ta-doping effects on the energetics, electronic structure, interfacial charge carrier density, magnetic moment, and the charge confinements of the 2DEG at the n-type (LaO)(+1)/(TiO2)(0) interface of LAO/STO HS using first-principles density functional theory calculations. We found that the substitutional doping of Nb(Ta) at Ti [Nb(Ta)@Ti] and Al [Nb(Ta)@Al] sites is energetically more favorable than that at La [Nb(Ta)@La] and Sr [Nb(Ta)@Sr] sites, and under appropriate thermodynamic conditions, the changes in the interfacial energy of HS systems upon Nb(Ta)@Ti and Nb(Ta)@Al doping are negative, implying that the formation of these structures is energetically favored. Our calculations also showed that Nb(Ta)@Ti and Nb(Ta)@Al doping significantly improve the interfacial charge carrier density with respect to that of the undoped system, which is because the Nb(Ta) dopant introduces excess free electrons into the system, and these free electrons reside mainly on the Nb(Ta) ions and interfacial Ti ions. Hence, along with the Ti 3d orbitals, the Nb 4d and Ta 5d orbitals also contribute to the interfacial metallic states; accordingly, the magnetic moments on the interfacial Ti ions increase significantly. As expected, the Nb@Al and Ta@Al doped LAO/STO HS systems show higher interfacial charge carrier density than the undoped and other doped systems. In contrast, Nb@Ti and Ta@Ti doped systems may

  4. The influence of starch oxidization and aluminate coupling agent on interfacial interaction, rheological behavior, mechanical and thermal properties of poly(propylene carbonate)/starch blends

    NASA Astrophysics Data System (ADS)

    Jiang, Guo; Zhang, Shui-Dong; Huang, Han-Xiong; The Key Laboratory of Polymer Processing Engineering of the Ministry of Education Team

    Poly(propylene carbonate) (PPC) is a kind of new biodegradable polymer that is synthesized by copolymerization of propylene oxide and carbon dioxide. In this work, PPC end-capped with maleic anhydride (PPCMA)/thermoplastic starch (TPS), PPCMA/thermoplastic oxidized starch (TPOS) and PPCMA/AL-TPOS (TPOS modified by aluminate coupling agent) blends were prepared by melt blending to improve its thermal and mechanical properties. FTIR results showed that there existed hydrogen-bonding interaction between PPCMA and starch. SEM observation revealed that the compatibility between PPCMA and TPOS was improved by the oxidation of starch. The enhanced interfacial interactions between PPCMA and TPOS led to a better performance of PPC blends such as storage modulus (G'), loss modulus (G''), complex viscosity (η*), tensile strength and thermal properties. Furthermore, the modification of TPOS by aluminate coupling agent (AL) facilitated the dispersion of oxidized starch in PPC matrix, and resulted in increasing the tensile strength and thermal stability. National Natural Science Foundation of China, National Science Fund of Guangdong Province.

  5. Temperature-dependent interfacial properties of hydrophobically end-modified poly(2-isopropyl-2-oxazoline)s assemblies at the air/water interface and on solid substrates.

    PubMed

    Obeid, Rodolphe; Park, Jin-Young; Advincula, Rigoberto C; Winnik, Françoise M

    2009-12-15

    We describe herein the properties at the air/water (A/W) interface of hydrophobically end-modified (HM) poly(2-isopropyl-2-oxazoline)s (PiPrOx) bearing an n-octadecyl chain on both termini (telechelic HM-PiPrOx) or on one chain end (semitelechelic HM-PiPrOx) for different subphase temperatures and spreading solvents using the Langmuir film balance technique. The polymer interfacial properties revealed by the pi-A isotherms depend markedly on the architecture and molecular weight of the polymer. On cold water subphases (14 degrees C), diffusion of PiPrOx chains onto water takes place for all polymers in the intermediate compressibility region (5mNm(-1)). At higher subphase temperatures (36 and 48 degrees C), the HM-PiPrOx film exhibited remarkable stability with time. Brewster angle microscopy (BAM) imaging of the A/W interface showed that the polymer assembly was not uniform and that large domains formed, either isolated grains or pearl necklaces, depending on the polymer structure, the concentration of the spreading solution and the subphase temperature. The Langmuir films were transferred onto hydrophilic substrates (silica) by the Langmuir-Blodgett (LB) technique and onto hydrophobic substrates (gold) by Langmuir-Schaefer (LS) film deposition, resulting in the formation of adsorbed particles ranging in size from 200 to 500nm, depending on the polymer architecture and the substrate temperature. The particles presented "Janus"-like hydrophilic/hydrophobic characteristics.

  6. Interfacial Behavior and Its Effect on Mechanical Properties of Cf/SiC Composite/TiAl6V4 Joint Brazed with TiZrCuNi

    NASA Astrophysics Data System (ADS)

    Fan, Dongyu; Huang, Jihua; Cui, Bing; Yang, Jian; Chen, Shuhai; Zhao, Xingke

    2017-02-01

    In order to characterize the interfacial behavior of brazed joints and offer theoretical basis for the applications of TiZrCuNi-based composite fillers, Cf/SiC composite and TC4 were brazed by TiZrCuNi filler, and the microstructures of joints versus temperature and versus holding time were systematically studied in this paper. The mechanical properties of brazed joints were measured and analyzed. The results showed that Ti(Zr)C, Ti5Si3, Ti2Cu, TiNi, TiZrCu2, Ti2(Cu,Ni) and Ti(s,s) were the predominant compounds in the joints. Brazing temperature had a distinct effect on the microstructures of joints: with the increase of brazing temperature, the structure of brazed joints was reduced from four parts to three parts, and the wavy reaction layer became continuous and much thicker. While holding time had a similar but weaker effect on microstructures: with the extension of holding time, the reaction layer became thicker, but it was difficult to induce the decrease in the structural parts of joint. The thickness of reaction layer determined the mechanical properties of joints. The results were beneficial for the selection of reinforced phases and the design of composite fillers to obtain better mechanical performances. When the brazing temperature was 940 °C and the holding time was 25 min, the maximum shear strength of brazed joints attained a value of 143.2 MPa.

  7. Amino-Functionalized Multiwalled Carbon Nanotubes Lead to Successful Ring-Opening Polymerization of Poly(ε-caprolactone): Enhanced Interfacial Bonding and Optimized Mechanical Properties.

    PubMed

    Roumeli, Eleftheria; Papageorgiou, Dimitrios G; Tsanaktsis, Vasilios; Terzopoulou, Zoe; Chrissafis, Konstantinos; Avgeropoulos, Apostolos; Bikiaris, Dimitrios N

    2015-06-03

    In this work, the synthesis, structural characteristics, interfacial bonding, and mechanical properties of poly(ε-caprolactone) (PCL) nanocomposites with small amounts (0.5, 1.0, and 2.5 wt %) of amino-functionalized multiwalled carbon nanotubes (f-MWCNTs) prepared by ring-opening polymerization (ROP) are reported. This method allows the creation of a covalent-bonding zone on the surface of nanotubes, which leads to efficient debundling and therefore satisfactory dispersion and effective load transfer in the nanocomposites. The high covalent grafting extent combined with the higher crystallinity provide the basis for a significant enhancement of the mechanical properties, which was detected in the composites with up to 1 wt % f-MWCNTs. Increasing filler concentration encourages intrinsic aggregation forces, which allow only minor grafting efficiency and poorer dispersion and hence inferior mechanical performance. f-MWCNTs also cause a significant improvement on the polymerization reaction of PCL. Indeed, the in situ polymerization kinetics studies reveal a significant decrease in the reaction temperature, by a factor of 30-40 °C, combined with accelerated the reaction kinetics during initiation and propagation and a drastically reduced effective activation energy.

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

    NASA Astrophysics Data System (ADS)

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

    2017-01-01

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

  9. Interfacial Ca(2+) environments in nanocrystalline apatites revealed by dynamic nuclear polarization enhanced (43)Ca NMR spectroscopy.

    PubMed

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

    2017-01-27

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

  10. The effect of structural modifications on the solution and interfacial properties of straight and branched aliphatic alcohols: the role of hydrophobic effects.

    PubMed

    Fong, Celesta; Greaves, Tamar L; Healy, Thomas W; Drummond, Calum J

    2015-07-01

    The effect of structural modifications, such as branching of the hydrocarbon chain on the solution and interfacial properties of short-chain aliphatic alcohols has been investigated. Surface tension measurements have been used to study the adsorption of the alcohols at the aqueous solution/air interface from water/alcohol mixtures, and to determine the aqueous solubilities of the alcohols. The related process of the partitioning behaviour of the alcohols between two immiscible phases has also been studied. Standard free energies of adsorption at the aqueous solution/air interface, standard free energies of transfer between water and hexane, and standard free energies of solution were obtained for the alcohols. A linear "Traube" relationship, an elegant demonstration of the hydrophobic effect, was found to exist between the various free energies for the normal alcohols and the number of carbon atoms in the alcohol molecule. The free energies showed that structurally modified alcohols have less negative free energy of adsorption, transfer or solution compared to the normal alcohol with the same number of carbon atoms. We assign effective numbers of carbon atoms for each branched alcohol for each transfer process. The position of the hydroxyl group relative to the branched part of the molecule was found to be a factor which influences the hydrophobic contribution to the free energy of each transfer process. An attempt has been made to ascertain whether there is a correlation between the molecular surface area, or the molecular volume, and the interfacial and solution thermodynamic properties of an alcohol in aqueous solution. The standard free energies of some of the branched alcohols have been found to be inconsistent with the values expected from the energetic of the adsorption and the water/hexane transfer processes. This is thought to reflect the different modes of association of the branched and normal alcohols in the liquid state as revealed by small and wide

  11. The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS2 on Metal Substrates

    SciTech Connect

    Yan, Zhequan; Chen, Liang; Yoon, Mina; Kumar, Satish

    2016-11-08

    In this paper, we investigate the role of interfacial electronic properties on the phonon transport in two-dimensional MoS2 adsorbed on metal substrates (Au and Sc) using first-principles density functional theory and the atomistic Green’s function method. Our study reveals that the different degree of orbital hybridization and electronic charge distribution between MoS2 and metal substrates play a significant role in determining the overall phonon–phonon coupling and phonon transmission. The charge transfer caused by the adsorption of MoS2 on Sc substrate can significantly weaken the Mo–S bond strength and change the phonon properties of MoS2, which result in a significant change in thermal boundary conductance (TBC) from one lattice-stacking configuration to another for same metallic substrate. In a lattice-stacking configuration of MoS2/Sc, weakening of the Mo–S bond strength due to charge redistribution results in decrease in the force constant between Mo and S atoms and substantial redistribution of phonon density of states to low-frequency region which affects overall phonon transmission leading to 60% decrease in TBC compared to another configuration of MoS2/Sc. Strong chemical coupling between MoS2 and the Sc substrate leads to a significantly (~19 times) higher TBC than that of the weakly bound MoS2/Au system. Our findings demonstrate the inherent connection among the interfacial electronic structure, the phonon distribution, and TBC, which helps us understand the mechanism of phonon transport at the MoS2/metal interfaces. Finally, the results provide insights for the future design of MoS2-based electronics and a way of enhancing heat dissipation at the interfaces of MoS2-based nanoelectronic devices.

  12. Dynamical Properties of Polymers: Computational Modeling

    SciTech Connect

    CURRO, JOHN G.; ROTTACH, DANA; MCCOY, JOHN D.

    2001-01-01

    The free volume distribution has been a qualitatively useful concept by which dynamical properties of polymers, such as the penetrant diffusion constant, viscosity, and glass transition temperature, could be correlated with static properties. In an effort to put this on a more quantitative footing, we define the free volume distribution as the probability of finding a spherical cavity of radius R in a polymer liquid. This is identical to the insertion probability in scaled particle theory, and is related to the chemical potential of hard spheres of radius R in a polymer in the Henry's law limit. We used the Polymer Reference Interaction Site Model (PRISM) theory to compute the free volume distribution of semiflexible polymer melts as a function of chain stiffness. Good agreement was found with the corresponding free volume distributions obtained from MD simulations. Surprisingly, the free volume distribution was insensitive to the chain stiffness, even though the single chain structure and the intermolecular pair correlation functions showed a strong dependence on chain stiffness. We also calculated the free volume distributions of polyisobutylene (PIB) and polyethylene (PE) at 298K and at elevated temperatures from PRISM theory. We found that PIB has more of its free volume distributed in smaller size cavities than for PE at the same temperature.

  13. Interfacial free energy and stiffness of aluminum during rapid solidification

    DOE PAGES

    Brown, Nicholas T.; Martinez, Enrique; Qu, Jianmin

    2017-05-01

    Using molecular dynamics simulations and the capillary fluctuation method, we have calculated the anisotropic crystal-melt interfacial free energy and stiffness of aluminum in a rapid solidification system where a temperature gradient is applied to enforce thermal non-equilibrium. To calculate these material properties, the standard capillary fluctuation method typically used for systems in equilibrium has been modified to incorporate a second-order Taylor expansion of the interfacial free energy term. The result is a robust method for calculating interfacial energy, stiffness and anisotropy as a function of temperature gradient using the fluctuations in the defined interface height. This work includes the calculationmore » of interface characteristics for temperature gradients ranging from 11 to 34 K/nm. The captured results are compared to a thermal equilibrium case using the same model and simulation technique with a zero gradient definition. We define the temperature gradient as the change in temperature over height perpendicular to the crystal-melt interface. The gradients are applied in MD simulations using defined thermostat regions on a stable solid-liquid interface initially in thermal equilibrium. The results of this work show that the interfacial stiffness and free energy for aluminum are dependent on the magnitude of the temperature gradient, however the anisotropic parameters remain independent of the non-equilibrium conditions applied in this analysis. As a result, the relationships of the interfacial free energy/stiffness are determined to be linearly related to the thermal gradient, and can be interpolated to find material characteristics at additional temperature gradients.« less

  14. An Investigation into the Effects of Interface Stress and Interfacial Arrangement on Temperature Dependent Thermal Properties of a Biological and a Biomimetic Material

    SciTech Connect

    Tomar, Vikas

    2015-01-12

    A significant effort in the biomimetic materials research is on developing materials that can mimic and function in the same way as biological tissues, on bio-inspired electronic circuits, on bio-inspired flight structures, on bio-mimetic materials processing, and on structural biomimetic materials, etc. Most structural biological and biomimetic material properties are affected by two primary factors: (1) interfacial interactions between an organic and an inorganic phase usually in the form of interactions between an inorganic mineral phase and organic protein network; and (2) structural arrangement of the constituents. Examples are exoskeleton structures such as spicule, nacre, and crustacean exoskeletons. A significant effort is being directed towards making synthetic biomimetic materials based on a manipulation of the above two primary factors. The proposed research is based on a hypothesis that in synthetic materials with biomimetic morphology thermal conductivity, k, (how fast heat is carried away) and thermal diffusivity, D, (how fast a material’s temperature rises: proportional to the ratio of k and heat capacity) can be engineered to be either significantly low or significantly high based on a combination of chosen interface orientation and interfacial arrangement in comparison to conventional material microstructures with the same phases and phase volume fractions. METHOD DEVELOPMENT 1. We have established a combined Raman spectroscopy and nanomechanical loading based experimental framework to perform environment (liquid vs. air vs. vacuum) dependent and temperature dependent (~1000 degree-C) in-situ thermal diffusivity measurements in biomaterials at nanoscale to micron scale along with the corresponding analytical theoretic calculations. (Zhang and Tomar, 2013) 2. We have also established a new classical molecular simulation based framework to measure thermal diffusivity in biomolecular interfaces. We are writing a publication currently (Qu and Tomar

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

    PubMed Central

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

    2017-01-01

    The interfaces within bones, teeth and other hybrid biomaterials are of paramount importance but remain particularly difficult to characterize at the molecular level because both sensitive and selective techniques are mandatory. Here, it is demonstrated that unprecedented insights into calcium environments, for example the differentiation of surface and core species of hydroxyapatite nanoparticles, can be obtained using solid-state NMR, when combined with dynamic nuclear polarization. Although calcium represents an ideal NMR target here (and de facto for a large variety of calcium-derived materials), its stable NMR-active isotope, calcium-43, is a highly unreceptive probe. Using the sensitivity gains from dynamic nuclear polarization, not only could calcium-43 NMR spectra be obtained easily, but natural isotopic abundance 2D correlation experiments could be recorded for calcium-43 in short experimental time. This opens perspectives for the detailed study of interfaces in nanostructured materials of the highest biological interest as well as calcium-based nanosystems in general. PMID:28128197

  16. Mechanobiology of interfacial growth

    NASA Astrophysics Data System (ADS)

    Ciarletta, P.; Preziosi, L.; Maugin, G. A.

    2013-03-01

    A multiscale analysis integrating biomechanics and mechanobiology is today required for deciphering the crosstalk between biochemistry, geometry and elasticity in living materials. In this paper we derive a unified thermomechanical theory coupling growth processes with mass transport phenomena across boundaries and/or material interfaces. Inside a living system made by two contiguous bodies with varying volumes, an interfacial growth mechanism is considered to force fast but continuous variations of the physical fields inside a narrow volume across the material interface. Such a phenomenon is modelled deriving homogenized surface fields on a growing non-material discontinuity, possibly including a singular edge line. A number of balance laws is derived for imposing the conservation of the thermomechanical properties of the biological system. From thermodynamical arguments we find that the normal displacement of the non-material interface is governed by the jump of a new form of material mechanical-energy flux, also involving the kinetic energies and the mass fluxes. Furthermore, the configurational balance indicates that the surface Eshelby tensor is the tangential stress measure driving the material inhomogeneities on the non-material interface. Accordingly, stress-dependent evolution laws for bulk and interfacial growth processes are derived for both volume and surface fields. The proposed thermomechanical theory is finally applied to three biological system models. The first two examples are focused on stress-free growth problems, concerning the morphogenesis of animal horns and of seashells. The third application finally deals with the stress-driven surface evolution of avascular tumours with heterogeneous structures. The results demonstrate that the proposed theory can successfully model those biological systems where growth and mass transport phenomena interact at different length-scales. Coupling biological, mechanical and geometrical factors, the proposed

  17. Interfacial Control of Magnetic Properties at LaMnO3/LaNiO3 Interfaces.

    PubMed

    Gibert, M; Viret, M; Torres-Pardo, A; Piamonteze, C; Zubko, P; Jaouen, N; Tonnerre, J-M; Mougin, A; Fowlie, J; Catalano, S; Gloter, A; Stéphan, O; Triscone, J-M

    2015-11-11

    The functional properties of oxide heterostructures ultimately rely on how the electronic and structural mismatches occurring at interfaces are accommodated by the chosen materials combination. We discuss here LaMnO3/LaNiO3 heterostructures, which display an intrinsic interface structural asymmetry depending on the growth sequence. Using a variety of synchrotron-based techniques, we show that the degree of intermixing at the monolayer scale allows interface-driven properties such as charge transfer and the induced magnetic moment in the nickelate layer to be controlled. Further, our results demonstrate that the magnetic state of strained LaMnO3 thin films dramatically depends on interface reconstructions.

  18. Effect of plasma surface treatment of recycled carbon fiber on carbon fiber-reinforced plastics (CFRP) interfacial properties

    NASA Astrophysics Data System (ADS)

    Lee, Hooseok; Ohsawa, Isamu; Takahashi, Jun

    2015-02-01

    We studied the effects of plasma surface treatment of recycled carbon fiber on adhesion of the fiber to polymers after various treatment times. Conventional surface treatment methods have been attempted for recycled carbon fiber, but most require very long processing times, which may increase cost. Hence, in this study, plasma processing was performed for 0.5 s or less. Surface functionalization was quantified by X-ray photoelectron spectroscopy. O/C increased from approximately 11% to 25%. The micro-droplet test of adhesion properties and the mechanical properties of CFRP were also investigated.

  19. Interfacial behavior of polymer electrolytes

    SciTech Connect

    Kerr, John; Kerr, John B.; Han, Yong Bong; Liu, Gao; Reeder, Craig; Xie, Jiangbing; Sun, Xiaoguang

    2003-06-03

    Evidence is presented concerning the effect of surfaces on the segmental motion of PEO-based polymer electrolytes in lithium batteries. For dry systems with no moisture the effect of surfaces of nano-particle fillers is to inhibit the segmental motion and to reduce the lithium ion transport. These effects also occur at the surfaces in composite electrodes that contain considerable quantities of carbon black nano-particles for electronic connection. The problem of reduced polymer mobility is compounded by the generation of salt concentration gradients within the composite electrode. Highly concentrated polymer electrolytes have reduced transport properties due to the increased ionic cross-linking. Combined with the interfacial interactions this leads to the generation of low mobility electrolyte layers within the electrode and to loss of capacity and power capability. It is shown that even with planar lithium metal electrodes the concentration gradients can significantly impact the interfacial impedance. The interfacial impedance of lithium/PEO-LiTFSI cells varies depending upon the time elapsed since current was turned off after polarization. The behavior is consistent with relaxation of the salt concentration gradients and indicates that a portion of the interfacial impedance usually attributed to the SEI layer is due to concentrated salt solutions next to the electrode surfaces that are very resistive. These resistive layers may undergo actual phase changes in a non-uniform manner and the possible role of the reduced mobility polymer layers in dendrite initiation and growth is also explored. It is concluded that PEO and ethylene oxide-based polymers are less than ideal with respect to this interfacial behavior.

  20. Improving the electrical properties of lanthanum silicate films on ge metal oxide semiconductor capacitors by adopting interfacial barrier and capping layers.

    PubMed

    Choi, Yu Jin; Lim, Hajin; Lee, Suhyeong; Suh, Sungin; Kim, Joon Rae; Jung, Hyung-Suk; Park, Sanghyun; Lee, Jong Ho; Kim, Seong Gyeong; Hwang, Cheol Seong; Kim, HyeongJoon

    2014-05-28

    The electrical properties of La-silicate films grown by atomic layer deposition (ALD) on Ge substrates with different film configurations, such as various Si concentrations, Al2O3 interfacial passivation layers, and SiO2 capping layers, were examined. La-silicate thin films were deposited using alternating injections of the La[N{Si(CH3)3}2]3 precursor with O3 as the La and O precursors, respectively, at a substrate temperature of 310 °C. The Si concentration in the La-silicate films was further controlled by adding ALD cycles of SiO2. For comparison, La2O3 films were also grown using [La((i)PrCp)3] and O3 as the La precursor and oxygen source, respectively, at the identical substrate temperature. The capacitance-voltage (C-V) hysteresis decreased with an increasing Si concentration in the La-silicate films, although the films showed a slight increase in the capacitance equivalent oxide thickness. The adoption of Al2O3 at the interface as a passivation layer resulted in lower C-V hysteresis and a low leakage current density. The C-V hysteresis voltages of the La-silicate films with Al2O3 passivation and SiO2 capping layers was significantly decreased to ∼0.1 V, whereas the single layer La-silicate film showed a hysteresis voltage as large as ∼1.0 V.

  1. Influence of the micro- and nanoscale local mechanical properties of the interfacial transition zone on impact behavior of concrete made with different aggregates

    SciTech Connect

    Erdem, Savas Dawson, Andrew Robert; Thom, Nicholas Howard

    2012-02-15

    The influence of the microscale local mechanical properties of the interfacial transition zone (ITZ) on macro-level mechanical response and impact behavior is studied for concretes made with copper slag and gravel aggregates. 3D nanotech vertical scanning interferometry, scanning electron microscopy coupled with energy dispersive X-ray micro-analysis, digital image analysis, and 3D X-ray computed tomography were used to characterize the microstructures and the ITZs. It was deduced that a stronger and denser ITZ in the copper slag specimen would reduce its vulnerability to stiffness loss and contribute to its elastic and more ductile response under impact loading. The analysis also indicated that a significant degeneration in the pore structure of the gravel specimen associated with a relatively weaker and non-homogeneous ITZ occurred under impact. Finally, it was also concluded that increased roughness of ITZ may contribute to the load-carrying capacity of concrete under impact by improving contact point interactions and energy dissipation.

  2. Influence of nonionic surfactants on the surface and interfacial film properties of asphaltenes investigated by Langmuir balance and Brewster angle microscopy.

    PubMed

    Fan, Yanru; Simon, Sébastien; Sjöblom, Johan

    2010-07-06

    The interfacial film properties of asphaltenes and their mixtures with nonionic surfactants (polyoxyethylene nonylphenols) have been investigated using a Langmuir trough and a Brewster angle microscope (BAM). The effects of asphaltene concentration, surfactant/asphaltene ratio, and surfactant HLB (hydrophilic-lipophilic balance) have been studied at the air-water interface. The BAM image for asphaltenes show irregular domains with various structures even before compression, indicating preaggregation of asphaltenes in the spreading solution. The film morphology depends on both concentration and total amount of asphaltenes in the spreading solution. Lower proportions of surfactant (5 wt %) compared to asphaltenes increases the film compressibility and disperses the asphaltene domains; however, the behavior of the surface film is still dominated by asphaltenes. When the proportion of surfactant is increased to 50 wt %, surfactant molecules can occupy the interface top layer with multilayer formation by asphaltenes beneath this layer, and a relatively homogeneous film is observed by BAM. At the oil-water interface, surfactant was examined as both an inhibitor and a demulsifier for water-in-oil emulsions. Surfactants with intermediate HLB = 14.2 are most efficient in both cases preventing asphaltene adsorption at the interface by competitive adsorption and breaking the existing asphaltene film by displacement of asphaltenes from the interface.

  3. Three-Dimensional Visualization of Interfacial Phenomena Using Confocal Microscopy

    NASA Astrophysics Data System (ADS)

    Shieh, Ian C.

    Surfactants play an integral role in numerous functions ranging from stabilizing the emulsion in a favorite salad dressing to organizing the cellular components that make life possible. We are interested in lung surfactant, which is a mixture of lipids and proteins essential for normal respiration because it modulates the surface tension of the air-liquid interface of the thin fluid lining in the lungs. Through this surface tension modulation, lung surfactant ensures effortless lung expansion and prevents lung collapse during exhalation, thereby effecting proper oxygenation of the bloodstream. The function of lung surfactant, as well as numerous interfacial lipid systems, is not solely dictated by the behavior of materials confined to the two-dimensional interface. Rather, the distributions of materials in the liquid subphase also greatly influence the performance of interfacial films of lung surfactant. Therefore, to better understand the behavior of lung surfactant and other interfacial lipid systems, we require a three-dimensional characterization technique. In this dissertation, we have developed a novel confocal microscopy methodology for investigating the interfacial phenomena of surfactants at the air-liquid interface of a Langmuir trough. Confocal microscopy provides the excellent combination of in situ, fast, three-dimensional visualization of multiple components of the lung surfactant system that other characterization techniques lack. We detail the solutions to the numerous challenges encountered when imaging a dynamic air-liquid interface with a high-resolution technique like confocal microscopy. We then use confocal microscopy to elucidate the distinct mechanisms by which a polyelectrolyte (chitosan) and nonadsorbing polymer (polyethylene glycol) restore the function of lung surfactant under inhibitory conditions mimicking the effects of lung trauma. Beyond this physiological model, we also investigate several one- and two-component interfacial films

  4. Ordered mesoporous materials based on interfacial assembly and engineering.

    PubMed

    Li, Wei; Yue, Qin; Deng, Yonghui; Zhao, Dongyuan

    2013-10-04

    Ordered mesoporous materials have inspired prominent research interest due to their unique properties and functionalities and potential applications in adsorption, separation, catalysis, sensors, drug delivery, energy conversion and storage, and so on. Thanks to continuous efforts over the past two decades, great achievements have been made in the synthesis and structural characterization of mesoporous materials. In this review, we summarize recent progresses in preparing ordered mesoporous materials from the viewpoint of interfacial assembly and engineering. Five interfacial assembly and synthesis are comprehensively highlighted, including liquid-solid interfacial assembly, gas-liquid interfacial assembly, liquid-liquid interfacial assembly, gas-solid interfacial synthesis, and solid-solid interfacial synthesis, basics about their synthesis pathways, princples and interface engineering strategies.

  5. Understanding controls on interfacial wetting at epitaxial graphene: Experiment and Theory

    SciTech Connect

    Kent, Paul R

    2011-01-01

    The interaction of interfacial water with graphitic carbon at the atomic scale is studied as a function of the hydrophobicity of epitaxial graphene. High resolution x-ray reflectivity shows that the graphene-water contact angle is controlled by the average graphene thickness, due to the fraction of the film surface expressed as the epitaxial buffer layer whose contact angle (contact angle {Theta}{sub c} = 73{sup o}) is substantially smaller than that of multilayer graphene ({Theta}{sub c} = 93{sup o}). Classical and ab initio molecular dynamics simulations show that the reduced contact angle of the buffer layer is due to both its epitaxy with the SiC substrate and the presence of interfacial defects. This insight clarifies the relationship between interfacial water structure and hydrophobicity, in general, and suggests new routes to control interface properties of epitaxial graphene.

  6. Influence of Zn Interlayer on Interfacial Microstructure and Mechanical Properties of TIG Lap-Welded Mg/Al Joints

    NASA Astrophysics Data System (ADS)

    Gao, Qiong; Wang, Kehong

    2016-03-01

    This study explored 6061 Al alloy and AZ31B Mg alloy joined by TIG lap welding with Zn foils of varying thicknesses, with the additional Zn element being imported into the fusion zone to alloy the weld seam. The microstructures and chemical composition in the fusion zone near the Mg substrate were examined by SEM and EDS, and tensile shear strength tests were conducted to investigate the mechanical properties of the Al/Mg joints, as well as the fracture surfaces, and phase compositions. The results revealed that the introduction of an appropriate amount of Zn transition layer improves the microstructure of Mg/Al joints and effectively reduces the formation of Mg-Al intermetallic compounds (IMCs). The most common IMCs in the fusion zone near the Mg substrate were Mg-Zn and Mg-Al-Zn IMCs. The type and distribution of IMCs generated in the weld zone differed according to Zn additions; Zn interlayer thickness of 0.4 mm improved the sample's mechanical properties considerably compared to thicknesses of less than 0.4 mm; however, any further increase in Zn interlayer thickness of above 0.4 mm caused mechanical properties to deteriorate.

  7. The influence of interfacial growth patterns on the transmission properties of carriers through nonabrupt GaAs/Al xGa 1- xAs single barriers

    NASA Astrophysics Data System (ADS)

    Lima, M. C. A.; Junior, J. M. Pereira; Farias, G. A.; Freire, V. N.

    1995-06-01

    The influence of interfacial growth patterns on the tunelling of carriers through nonabrupt GaAs/Al xCa 1- xAs single barriers is studied. Five interfacial growth patterns are considered, all of them representative of interfacial alloy variations generated by different growth techniques. With a generalization of the scheme proposed previously by Freire et al [Superlatt. Microstruct. 1, 17 (1992)], the inter-related single barrier potential and effective mass is obtained. The envelope function equation with a position dependent kinetic energy operator is solved with a multistep scheme. The position of the resonant peaks, their peak-to-valley ratios, and the mean width of the resonance structures are shown to depend on the interfacial growth patterns.

  8. Air-water interfacial areas in unsaturated soils: Evaluation of interfacial domains

    NASA Astrophysics Data System (ADS)

    Costanza-Robinson, Molly S.; Brusseau, Mark L.

    2002-10-01

    A gas-phase miscible-displacement method, using decane as an interfacial tracer, was used to measure air-water interfacial areas for a sand with water contents ranging from ˜2% to 20%. The expected trend of decreasing interfacial areas with increasing water contents was observed. The maximum estimated interfacial area of 19,500 cm-1 appears reasonable given it is smaller than the measured surface area of the porous medium (60,888 cm-1). Comparison of the experimental data presented herein with literature data provided further insight into the characterization of the air-water interface in unsaturated porous media. Specifically, comparison of interfacial areas measured using gas-phase versus aqueous-phase methods indicates that the gas-phase method generally yields larger interfacial areas than the aqueous-phase methods, even when accounting for differences in water content and physical properties of the porous media. The observations are consistent with proposed differences in interfacial accessibility of the aqueous- and gas-phase tracers. Evaluation of the data in light of functional interfacial domains, described herein, yields the hypothesis that aqueous interfacial tracers measure primarily air-water interfaces formed by "capillary water," while gas-phase tracers measure air-water interfaces formed by both capillary and surface-adsorbed (film) water. The gas- and aqueous-phase methods may each provide interfacial area information that is more relevant to specific problems of interest. For example, gas-phase interfacial area measurements may be most relevant to contaminant transport in unsaturated systems, where retention at the air-water interface may be significant. Conversely, the aqueous-phase methods may yield information with direct bearing on multiphase flow processes that are dominated by capillary-phase behavior.

  9. The dynamic properties of voided polymers

    NASA Astrophysics Data System (ADS)

    Wu, Lei

    2001-11-01

    A laser-Based FEA technique has been developed to determine the complex dynamic elastic moduli of viscoelastic materials. The thesis has systematically studied the laser-based FEA technique. A lot of numerical and experimental features have been analyzed in details to improve the performance of the technique. The topography of the objective function in the parameter space defining by the elastic moduli was understood. The topography of the objective function is directly related to the sensitivity of the inverse technique. The analysis showed that best results are obtained the Young and shear moduli as the parameters for the inversion. The existence of "dead zone" for rectangular sample of low lossy materials is due to insensitivity of surface velocities to the material properties. The shape of the sample and location of measurement points are optimized based on sensitivity analysis. In the thesis, the laser-based FEA technique was calibrated. The results for temperature measurement form 7°C to 40°C and pressure measurement up to 500 psi were presented and discussed. Numerical modeling for layered samples and samples with macroscopic heterogeneity were performed for future experimental investigation.

  10. Microrheology and Particle Dynamics at Liquid-Liquid Interfaces

    NASA Astrophysics Data System (ADS)

    Song, Yanmei

    The rheological properties at liquid-liquid interfaces are important in many industrial processes such as manufacturing foods, pharmaceuticals, cosmetics, and petroleum products. This dissertation focuses on the study of linear viscoelastic properties at liquid-liquid interfaces by tracking the thermal motion of particles confined at the interfaces. The technique of interfacial microrheology is first developed using one- and two-particle tracking, respectively. In one-particle interfacial microrheology, the rheological response at the interface is measured from the motion of individual particles. One-particle interfacial microrheology at polydimethylsiloxane (PDMS) oil-water interfaces depends strongly on the surface chemistry of different tracer particles. In contrast, by tracking the correlated motion of particle pairs, two-particle interfacial microrheology significantly minimizes the effects from tracer particle surface chemistry and particle size. Two-particle interfacial microrheology is further applied to study the linear viscoelastic properties of immiscible polymer-polymer interfaces. The interfacial loss and storage moduli at PDMS-polyethylene glycol (PEG) interfaces are measured over a wide frequency range. The zero-shear interfacial viscosity, estimated from the Cross model, falls between the bulk viscosities of two individual polymers. Surprisingly, the interfacial relaxation time is observed to be an order of magnitude larger than that of the PDMS bulk polymers. To explore the fundamental basis of interfacial nanorheology, molecular dynamics (MD) simulations are employed to investigate the nanoparticle dynamics. The diffusion of single nanoparticles in pure water and low-viscosity PDMS oils is reasonably consistent with the prediction by the Stokes-Einstein equation. To demonstrate the potential of nanorheology based on the motion of nanoparticles, the shear moduli and viscosities of the bulk phases and interfaces are calculated from single

  11. Enhanced Bulk and Interfacial Charge Transfer Dynamics for Efficient Photoelectrochemical Water Splitting: The Case of Hematite Nanorod Arrays.

    PubMed

    Wang, Jian; Feng, Bo; Su, Jinzhan; Guo, Liejin

    2016-09-07

    Charge transport in the bulk and across the semiconductor/electrolyte interface is one of the major issues that limits photoelectrochemical (PEC) performance in hematite photoelectrodes. Efficient charge transport in the entire hematite is of great importance to obtaining high photoelectrochemical properties. Herein, to reach this goal, we employed both TiO2 underlayer and overlayer deposition on hematite nanorod films, followed by a fast annealing treatment. The TiO2 underlayer and overlayer not only serve as dopant sources for carrier density increase but also reduce charge recombination at the fluorine-doped tin oxide (FTO)/hematite interface and accelerate charge transfer across the hematite/electrolyte interface. This synergistic doping and interface modifying effects give rise to an enhanced photoelectrochemical water oxidation performance of hematite nanorod arrays, generating an impressive photocurrent density of 1.49 mA cm(-2) at 1.23 V vs RHE. This is the first report on using both underlayer and overlayer modification with the same material to improve charge transport through the entire electron transport path in hematite, which provides a novel way to manipulate charge transfer across the semiconductor interface for a high-performance photoelectrode.

  12. Femtosecond fluorescence dynamics of porphyrin in solution and solid films: the effects of aggregation and interfacial electron transfer between porphyrin and TiO2.

    PubMed

    Luo, Liyang; Lo, Chen-Fu; Lin, Ching-Yao; Chang, I-Jy; Diau, Eric Wei-Guang

    2006-01-12

    The excited-state relaxation dynamics of a synthetic porphyrin, ZnCAPEBPP, in solution, coated on a glass substrate as solid films, mixed with PMMA and coated on a glass substrate as solid films, and sensitized on nanocrystalline TiO2 films were investigated by using femtosecond fluorescence up-conversion spectroscopy with excitation in the Soret band, S2. We found that the S2--> S1 electronic relaxation of ZnCAPEBPP in solution and on PMMA films occurs in 910 and 690 fs, respectively, but it becomes extremely rapid, <100 fs, in solid films and TiO2 films due to formation of porphyrin aggregates. When probed in the S1 state of porphyrin, the fluorescence transients of the solid films show a biphasic kinetic feature with the rapid and slow components decaying in 1.9-2.4 and 19-26 ps, respectively. The transients in ZnCAPEBPP/TiO2 films also feature two relaxation processes but they occur on different time scales, 100-300 fs and 0.8-4.1 ps, and contain a small offset. According to the variation of relaxation period as a function of molecular density on a TiO2 surface, we assigned the femtosecond component of the TiO2 films as due to indirect interfacial electron transfer through a phenylethynyl bridge attached to one of four meso positions of the porphyrin ring, and the picosecond component arising from intermolecular energy transfer among porphyrins. The observed variation of aggregate-induced relaxation periods between solid and TiO2 films is due mainly to aggregation of two types: J-type aggregation is dominant in the former case whereas H-type aggregation prevails in the latter case.

  13. Interfacial Properties of Organic Semiconductor-Inorganic Magnetic Oxide Hybrid Spintronic Systems Fabricated Using Pulsed Laser Deposition.

    PubMed

    Majumdar, Sayani; Grochowska, Katarzyna; Sawczak, Miroslaw; Śliwiński, Gerard; Huhtinen, Hannu; Dahl, Johnny; Tuominen, Marjukka; Laukkanen, Pekka; Majumdar, Himadri S

    2015-10-14

    We report fabrication of a hybrid organic semiconductor-inorganic complex oxide interface of rubrene and La0.67Sr0.33MnO3 (LSMO) for spintronic devices using pulsed laser deposition (PLD) and investigate the interface structure and chemical bonding-dependent magnetic properties. Our results demonstrate that with proper control of growth parameters, thin films of organic semiconductor rubrene can be deposited without any damage to the molecular structure. Rubrene, a widely used organic semiconductor with high charge-carrier mobility and spin diffusion length, when grown as thin films on amorphous and crystalline substrates such as SiO2-glass, indium-tin oxide (ITO), and LSMO by PLD at room temperature and a laser fluence of 0.19 J/cm2, reveals amorphous structure. The Raman spectra verify the signatures of both Ag and Bg Raman active modes of rubrene molecules. X-ray reflectivity measurements indicate a well-defined interface formation between surface-treated LSMO and rubrene, whereas X-ray photoelectron spectra indicate the signature of hybridization of the electronic states at this interface. Magnetic measurements show that the ferromagnetic property of the rubrene-LSMO interface improves by >230% compared to the pristine LSMO surface due to this proposed hybridization. Intentional disruption of the direct contact between LSMO and rubrene by insertion of a dielectric AlOx layer results in an observably decreased ferromagnetism. These experimental results demonstrate that by controlling the interface formation between organic semiconductor and half-metallic oxide thin films, it is possible to engineer the interface spin polarization properties. Results also confirm that by using PLD for consecutive growth of different layers, contamination-free interfaces can be obtained, and this finding is significant for the well-controlled and reproducible design of spin-polarized interfaces for future hybrid spintronics devices.

  14. Interfacial Properties of Polyethylene Glycol/Vinyltriethoxysilane (PEG/VTES) Copolymers and their Application to Stain Resistance.

    PubMed

    Chao, Yin-Chun; Su, Shuenn-Kung; Lin, Ya-Wun; Hsu, Wan-Ting; Huang, Kuo-Shien

    2012-05-01

    In this study, polyethylene glycol (PEG) and vinyltriethoxysilane (VTES) were used in different proportions to produce a series of PEG-VTES copolymers. The copolymer molecular structures were confirmed by FTIR spectroscopy. In addition, their surface activities were evaluated by evaluating the surface tension, contact angle, and foaming properties. The results showed that these surfactants exhibited excellent surface activities and wetting power, as well as low foaming. Consequently, the application of a series of PEG/VTES copolymers can make cotton fabrics stain resistant.

  15. Impact of Copper-Doped Titanium Dioxide Interfacial Layers on the Interface-State and Electrical Properties of Si-based MOS Devices

    NASA Astrophysics Data System (ADS)

    Akin, Seçkİn; Sönmezoğlu, Savaş

    2015-09-01

    The current study presents the interface-state and electrical properties of silicon (Si)-based metal-oxide-semiconductor (MOS) devices using copper-doped titanium dioxide (Cu:TiO2) nanoparticles for possible applications as an interfacial layer in scaled high-k/metal gate MOSFET technology. The structural properties of the Cu:TiO2 nanoparticles have been obtained by means of X-ray diffraction (XRD), UV-Vis-NIR spectrometry, atomic force microscopy, and scanning electron microscopy measurements; they were compared with pure TiO2 thin film. With the incorporation of Cu, rutile-dominated anatase/rutile multiphase crystalline was revealed by XRD analysis. To understand the nature of this structure, the electronic parameters controlling the device performance were calculated using current-voltage ( I- V), capacitance-voltage ( C- V), and conductance-voltage ( G- V) measurements. The ideality factor ( n) was 1.21 for the Al/Cu:TiO2/ p-Si MOS device, while the barrier height ϕ b was 0.75 eV with semi-log I- V characteristics. This is in good agreement with 0.78 eV measured by the Norde model. Possible reasons for the deviation of the ideality factor from unity have been addressed. From the C- V measurements, the values of diffusion potential, barrier height, and carrier concentration were extracted as 0.67, 0.98 eV, and 8.73 × 1013 cm-3, respectively. Our results encourage further work to develop process steps that would allow the Cu-doped TiO2 film/Si interface to play a major role in microelectronic applications.

  16. Tacticity Effects on the Local Conformation and Interfacial Properties of poly (methyl methacrylate) at the Liquid-Vapor Interface

    NASA Astrophysics Data System (ADS)

    Jha, Kshitij C.; Zhu, He; Dhinojwala, Ali; Tsige, Mesfin

    2013-03-01

    The orientation of functional groups of poly (methyl methacrylate) (PMMA) play a key role in understanding functionalities like wettability, aggregation and solvent interaction. We have studied the orientation of different functional groups such as the α-methyl, ester methyl, methylene and carbonyl groups of the PMMA chain through all atom Molecular Dynamics (MD) simulations for different chain lengths of the polymer. Through orientational correlation, and number density computations we are able to establish the identity and extent of groups coming to the surface. Surface tensions are computed to validate our PMMA model. Analysis has been carried out for all three tacticities-atactic, syndiotactic, and isotactic. Sum Frequency Generation (SFG) spectroscopy also provides insight into the orientation of various groups at the liquidvapor interface. Characterization of the SFG peaks is the point of some debate and MD simulations aim to aid in the understanding of local ordering.

  17. Elastocapillary-mediated interfacial assembly

    NASA Astrophysics Data System (ADS)

    Evans, Arthur

    2015-11-01

    Particles confined to an interface are present in a large number of industrial applications and ubiquitous in cellular biophysics. Interactions mediated by the interface, such as capillary effects in the presence of surface tension, give rise to rafts and aggregates whose structure is ultimately determined by geometric characteristics of these adsorbed particles. A common strategy for assembling interfacial structures relies on exploiting these interactions by tuning particle anisotropy, either by constructing rigid particles with heterogeneous wetting properties or fabricating particles that have a naturally anisotropic shape. Less explored, however, is the scenario where the interface causes the particles to deform. In this talk I will discuss the implications for interfacial assembly using elastocapillary-mediated interactions. The competition between surface energy and elasticity can wrinkle and buckle adsorbed soft particles, leading to complicated (but programmable) aggregates.

  18. Parametrization of optical properties of indium-tin-oxide thin films by spectroscopic ellipsometry: Substrate interfacial reactivity

    NASA Astrophysics Data System (ADS)

    Losurdo, M.; Giangregorio, M.; Capezzuto, P.; Bruno, G.; de Rosa, R.; Roca, F.; Summonte, C.; Plá, J.; Rizzoli, R.

    2002-01-01

    Indium-tin-oxide (ITO) films deposited by sputtering and e-gun evaporation on both transparent (Corning glass) and opaque (c-Si, c-Si/SiO2) substrates and in c-Si/a-Si:H/ITO heterostructures have been analyzed by spectroscopic ellipsometry (SE) in the range 1.5-5.0 eV. Taking the SE advantage of being applicable to absorbent substrate, ellipsometry is used to determine the spectra of the refractive index and extinction coefficient of the ITO films. The effect of the substrate surface on the ITO optical properties is focused and discussed. To this aim, a parametrized equation combining the Drude model, which considers the free-carrier response at the infrared end, and a double Lorentzian oscillator, which takes into account the interband transition contribution at the UV end, is used to model the ITO optical properties in the useful UV-visible range, whatever the substrate and deposition technique. Ellipsometric analysis is corroborated by sheet resistance measurements.

  19. Recovery of small bioparticles by interfacial partitioning.

    PubMed

    Jauregi, P; Hoeben, M A; van der Lans, R G J M; Kwant, G; van der Wielen, L A M

    2002-05-20

    In this article, a qualitative study of the recovery of small bioparticles by interfacial partitioning in liquid-liquid biphasic systems is presented. A range of crystallised biomolecules with varying polarities have been chosen such as glycine, phenylglycine and ampicillin. Liquid-liquid biphasic systems in a range of polarity differences were selected such as an aqueous two-phase system (ATPS), water-butanol and water-hexanol. The results indicate that interfacial partitioning of crystals occurs even when their density exceeds that of the individual liquid phases. Yet, not all crystals partition to the same extent to the interface to form a stable and thick interphase layer. This indicates some degree of selectivity. From the analysis of these results in relation to the physicochemical properties of the crystals and the liquid phases, a hypothetical mechanism for the interfacial partitioning is deduced. Overall these results support the potential of interfacial partitioning as a large scale separation technology.

  20. Interfacial protein engineering for spray-dried emulsions - part I: effects on protein distribution and physical properties.

    PubMed

    Moisio, Timo; Damerau, Annelie; Lampi, Anna-Maija; Piironen, Vieno; Forssell, Pirkko; Partanen, Riitta

    2014-02-01

    Distribution of protein and oil in aqueous and spray-dried emulsions and the effect of protein cross-linking on emulsion properties and matrix-water interactions were investigated. Sodium caseinate and sunflower oil were used to make emulsions which were spray dried using maltodextrin as a wall material. 3% Na-caseinate concentration showed optimum emulsion and process stability as observed in CLSM images, droplet size data and in the amount of heptane-extractable oil from spray-dried emulsions. Transglutaminase cross-linking prior to emulsification slightly increased the amount of protein both on the oil droplet interface and on the particle surface as confirmed by analysis of continuous phase protein in the feed emulsion and by XPS measurements from the powder surface. DSC and water sorption measurements were used to study the physical state of the matrix. Glass transition occurred between RH 54% and 75% at room temperature and it was not affected by cross-linking.

  1. Interfacial interactions in aprotic ionic liquid based protonic membrane and its correlation with high temperature conductivity and thermal properties.

    PubMed

    Mistry, Mayur K; Subianto, Surya; Choudhury, Namita Roy; Dutta, Naba K

    2009-08-18

    Novel supported liquid membranes (SLMs) have been developed by impregnating Nafion and Hyflon membranes with ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (BMI-BTSI). These supported liquid membranes were characterized in terms of their ionic liquid uptake behavior, leaching of ionic liquid by water, thermal stability, mechanical properties, glass transition temperature, ion exchange capacity, and proton conductivity. In general, modified membranes are more flexible than unmodified samples due to the plasticization effects of the ionic liquid. However, these supported liquid membranes exhibit a significant increase in their operational stability and proton conductivity over unmodified membranes. We also demonstrate that proton conductivity of these supported liquid membranes allows conduction of protons in anhydrous conditions with conductivity increasing with temperature. Conductivity of up to 3.58 mS cm(-1) has been achieved at 160 degrees C in dry conditions, making these materials promising for various electrochemical applications.

  2. Influence of interfacial interactions on deformation mechanism and interface viscosity in α-chitin-calcite interfaces.

    PubMed

    Qu, Tao; Verma, Devendra; Alucozai, Milad; Tomar, Vikas

    2015-10-01

    The interfaces between organic and inorganic phases in natural materials have a significant effect on their mechanical properties. This work presents a quantification of the interface stress as a function of interface chemical changes (water, organic molecules) in chitin-calcite (CHI-CAL) interfaces using classical non-equilibrium molecular dynamics (NEMD) simulations and steered molecular dynamics (SMD) simulations. NEMD is used to investigate interface stress as a function of applied strain based on the virial stress formulation. SMD is used to understand interface separation mechanism and to calculate interfacial shear stress based on a viscoplastic interfacial sliding model. Analyses indicate that interfacial shear stress combined with shear viscosity can result in variations to the mechanical properties of the examined interfacial material systems. It is further verified with Kelvin-Voigt and Maxwell viscoelastic analytical models representing viscous interfaces and outer matrix. Further analyses show that overall mechanical deformation depends on maximization of interface shear strength in such materials. This work establishes lower and upper bounds of interface strength in the interfaces examined.

  3. Interfacial Effects on the Thermal and Mechanical Properties of Graphite/Copper Composites. Final Contractor Report Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Devincent, Sandra Marie

    1995-01-01

    Graphite surfaces are not wet by pure copper. This lack of wetting has been responsible for a debonding phenomenon that has been found in continuous graphite fiber reinforced copper matrix composites subjected to elevated temperatures. By suitably alloying copper, its ability to wet graphite surfaces can be enhanced. Information obtained during sessile drop testing has led to the development of a copper-chromium alloy that suitably wets graphite. Unidirectionally reinforced graphite/copper composites have been fabricated using a pressure infiltration casting procedure. P100 pitch-based fibers have been used to reinforce copper and copper-chromium alloys. X-ray radiography and optical microscopy have been used to assess the fiber distribution in the cast composites. Scanning electron microscopy and Auger electron spectroscopy analyses were conducted to study the distribution and continuity of the chromium carbide reaction phase that forms at the fiber/matrix interface in the alloyed matrix composites. The effects of the chromium in the copper matrix on the mechanical and thermal properties of P100Gr/Cu composites have been evaluated through tensile testing, three-point bend testing, thermal cycling and thermal conductivity calculations. The addition of chromium has resulted in an increased shear modulus and essentially zero thermal expansion in the P100Gr/Cu-xCr composites through enhanced fiber/matrix bonding. The composites have longitudinal tensile strengths in excess of 700 MPa with elastic moduli of 393 GPa. After 100 hr at 760 deg C 84 percent of the as-cast strength is retained in the alloyed matrix composites. The elastic moduli are unchanged by the thermal exposure. It has been found that problems with spreading of the fiber tows strongly affect the long transverse tensile properties and the short transverse thermal conductivity of the P100Gr/Cu-xCr composites. The long transverse tensile strength is limited by rows of touching fibers which are paths of

  4. Interfacial characterization of Pluronic PE9400 at biocompatible (air-water and limonene-water) interfaces.

    PubMed

    Pérez-Mosqueda, Luis M; Maldonado-Valderrama, Julia; Ramírez, Pablo; Cabrerizo-Vílchez, Miguel A; Muñoz, José

    2013-11-01

    In this work, we provide an accurate characterization of non-ionic triblock copolymer Pluronic PE9400 at the air-water and limonene-water interfaces, comprising a systematic analysis of surface tension isotherms, dynamic curves, dilatational rheology and desorption profiles. The surface pressure isotherms display two different slopes of the Π-c plot suggesting the existence of two adsorption regimes for PE9400 at both interfaces. Application of a theoretical model, which assumes the coexistence of different adsorbed states characterized by their molar areas, allows quantification of the conformational changes occurring at the adsorbed layer, indentifying differences between the conformations adopted at the air-water and the limonene-water interface. The presence of two maxima in the dilatational modulus vs. interfacial pressure importantly corroborates this conformational change from a 2D flat conformation to 3D brush one. Moreover, the dilatational response provides mechanical diferences between the interfacial layers formed at the two interfaces analyzed. Dynamic surface pressure data were transformed into a dimensionless form and fitted to another model which considers the influence of the reorganization process on the adsorption dynamics. Finally, the desorption profiles reveal that Pluronic PE9400 is irreversibly adsorbed at both interfaces regardless of the interfacial conformation and nature of the interface. The systematic characterization presented in this work provides important new findings on the interfacial properties of pluronics which can be applied in the rational development of new products, such as biocompatible limonene-based emulsions and/or microemulsions.

  5. Interfacial structures and acidity of edge surfaces of ferruginous smectites

    NASA Astrophysics Data System (ADS)

    Liu, Xiandong; Cheng, Jun; Sprik, Michiel; Lu, Xiancai; Wang, Rucheng

    2015-11-01

    We report an FPMD (first-principles molecular dynamics) study of the interfacial structures and acidity constants of the edge surfaces of ferruginous smectites. To understand the effects of Fe oxidation states on the interfacial properties, we investigated both the oxidized and reduced states of the (0 1 0)-type edges of two clay models with different Fe contents. The coordination states of edge Fe atoms are determined from the free energy curves for the desorption of the H2O ligands. The results of both clay models show that for Fe(III), only the 6-coordinate states are stable, whereas for Fe(II), both the 6- and 5-coordinate states are stable. Using the FPMD-based vertical energy gap technique, the pKa values of the edge sites are evaluated for both oxidation states. The results indicate that for both clay models, both the octahedral and tetrahedral sites become much less acidic upon Fe reduction. Therefore, the comparison reveals that the interfacial structures and protonation states are strongly dependent on the Fe oxidation states. Using the calculated results, we have derived the pH-dependent surface complexing mechanisms of ferruginous smectites.

  6. Interfacial, electrical, and spin-injection properties of epitaxial Co{sub 2}MnGa grown on GaAs(100)

    SciTech Connect

    Damsgaard, C. D.; Hickey, M. C.; Holmes, S. N.; Feidenhans'l, R.; Mariager, S. O.; Jacobsen, C. S.; Hansen, J. B.

    2009-06-15

    The interfacial, electrical, and magnetic properties of the Heusler alloy Co{sub 2}MnGa grown epitaxially on GaAs(100) are presented with an emphasis on the use of this metal-semiconductor combination for a device that operates on the principles of spin-injection between the two materials. Through systematic growth optimization the stoichiometry in the bulk Co{sub 2}MnGa can be controlled to better than +-2%, although the interface is disordered and limits the spin-injection efficiency in a practical spintronic device irrespective of the half-metallic nature of the bulk metal. Molecular beam epitaxial growth was monitored in situ by reflection high energy electron diffraction and the bulk composition was measured ex situ with inductively coupled plasma optical emission spectroscopy. The Co{sub 2}MnGa L2{sub 1} cubic structure is strained below a thickness of 20 nm on GaAs(100) but relaxed in films thicker than 20 nm. Electrical measurements on the Co{sub 2}MnGa reveal general characteristics of a disordered electron system with insulating behavior for layer thicknesses <4 nm. Thicker layers show a negative magnetoresistance with extraordinary Hall effect constants up to 30 OMEGA T{sup -1}. Spin polarization transfer across the interface between Co{sub 2}MnGa and GaAs is approximately 6.4% at 5 K in the current of a GaAs p-i-n diode even with compositional disorder at the interface.

  7. Regulation of Sticholysin II-Induced Pore Formation by Lipid Bilayer Composition, Phase State, and Interfacial Properties.

    PubMed

    Palacios-Ortega, Juan; García-Linares, Sara; Åstrand, Mia; Al Sazzad, Md Abdullah; Gavilanes, José G; Martínez-del-Pozo, Álvaro; Slotte, J Peter

    2016-04-12

    Sticholysin II (StnII) is a pore-forming toxin that uses sphingomyelin (SM) as the recognition molecule in targeting membranes. After StnII monomers bind to SM, several toxin monomers act in concert to oligomerize into a functional pore. The regulation of StnII binding to SM, and the subsequent pore-formation process, is not fully understood. In this study, we examined how the biophysical properties of bilayers, originating from variations in the SM structure, from the presence of sterol species, or from the presence of increasingly polyunsaturated glycerophospholipids, affected StnII-induced pore formation. StnII-induced pore formation, as determined from calcein permeabilization, was fastest in the pure unsaturated SM bilayers. In 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC)/saturated SM bilayers (4:1 molar ratio), pore formation became slower as the chain length of the saturated SMs increased from 14 up to 24 carbons. In the POPC/palmitoyl-SM (16:0-SM) 4:1 bilayers, SM could not support pore formation by StnII if dimyristoyl-PC was included at 1:1 stoichiometry with 16:0-SM, suggesting that free clusters of SM were required for toxin binding and/or pore formation. Cholesterol and other sterols facilitated StnII-induced pore formation markedly, but the efficiency did not appear to correlate with the sterol structure. Benzyl alcohol was more efficient than sterols in enhancing the pore-formation process, suggesting that the effect on pore formation originated from alcohol-induced alteration of the hydrogen-bonding network in the SM-containing bilayers. Finally, we observed that pore formation by StnII was enhanced in the PC/16:0-SM 4:1 bilayers, in which the PC was increasingly unsaturated. We conclude that the physical state of bilayer lipids greatly affected pore formation by StnII. Phase boundaries were not required for pore formation, although SM in a gel state attenuated pore formation.

  8. High temperature interfacial superconductivity

    SciTech Connect

    Bozovic, Ivan; Logvenov, Gennady; Gozar, Adrian Mihai

    2012-06-19

    High-temperature superconductivity confined to nanometer-scale interfaces has been a long standing goal because of potential applications in electronic devices. The spontaneous formation of a superconducting interface in bilayers consisting of an insulator (La.sub.2CuO.sub.4) and a metal (La.sub.1-xSr.sub.xCuO.sub.4), neither of which is superconducting per se, is described. Depending upon the layering sequence of the bilayers, T.sub.c may be either .about.15 K or .about.30 K. This highly robust phenomenon is confined to within 2-3 nm around the interface. After exposing the bilayer to ozone, T.sub.c exceeds 50 K and this enhanced superconductivity is also shown to originate from a 1 to 2 unit cell thick interfacial layer. The results demonstrate that engineering artificial heterostructures provides a novel, unconventional way to fabricate stable, quasi two-dimensional high T.sub.c phases and to significantly enhance superconducting properties in other superconductors. The superconducting interface may be implemented, for example, in SIS tunnel junctions or a SuFET.

  9. Dynamic mechanical properties and thermal stability of furfuryl alcohol and nano-SiO2 treated poplar wood

    NASA Astrophysics Data System (ADS)

    Dong, Youming; Shen, Xiaoyan; Zhang, Shifeng; Li, Jianzhang

    2015-07-01

    Wood polymer nanocomposites (WPNC) were prepared from the furfuryl alcohol and nano-SiO2 using a method of vacuum impregnation. Dynamic mechanical properties in storage modulus and mechanical loss factor, as well as the thermal stability of the WPNC were evaluated. The interface interaction between the organic and inorganic compounds was also studied by the scanning electron microscope and energy dispersive X-ray spectrometer. The dynamic mechanical analysis showed the improvement in the storage modulus and mechanical loss factor of WPNC as a result of the strong interfacial interaction between the organic and inorganic matrix. Additionally, with an increase in nanoparticles content in the composites, the thermo-stability of WPNC improved significantly.

  10. Investigation of the efect of the coal particle sizes on the interfacial and rheological properties of coal-water slurry fuels

    SciTech Connect

    Kihm, K.D.; Deignan, P.

    1995-11-01

    Experiments were conducted to investigate the effect of particle size on coal-water slurry (CWS) surface tension properties. Two different coal powder samples of different size ranges were obtained through sieving of coal from the Upper Elkhorn Seam. The surfactant (anionic DDBS-soft, dodecylbenzene sulfonic acid) concentration varied from 0 to 1.0% in weight while the coal loading remained at 40% in weight for all the cases. A du Nouy ring tensiometer and a maximum bubble pressure tensiometer measured the static and dynamic surface tensions, respectively, The results show that both static and dynamic surface tensions tend to increase with decreasing coal particle sizes suspended in CWS fuels. Examination of the peak pressure, minimum pressure, surfactant diffusion time, and dead time were also made to correlate these microscopic pressure behavior with the macroscopic dynamic surface tension and to examine the accuracy of the experiment.

  11. Dynamic strength properties of permeable fibrous materials

    SciTech Connect

    Ivanchuk, A.A.; Karpinos, D.M.; Kondrat'ev, Yu.V.; Nezhentsev, Yu.I.; Rutkovskii, A.E.; Bikernieks, V.Ya.; Peterson, O.O.; Pekhovich, V.A.

    1986-11-01

    The authors assess the porosity and fracture properties of porous samples of molybdenum, tungsten, and steel-Kh18N9T through a variety of mechanical tests including impact, bend, and notch. They study the interplay and interdependence of these properties in view of looking for materials suited for processes of transpiration cooling and sound and vibration damping.

  12. Interfacial interactions between natural RBC membranes and synthetic polymeric nanoparticles

    NASA Astrophysics Data System (ADS)

    Luk, Brian T.; Jack Hu, Che-Ming; Fang, Ronnie H.; Dehaini, Diana; Carpenter, Cody; Gao, Weiwei; Zhang, Liangfang

    2014-02-01

    The unique structural features and stealth properties of a recently developed red blood cell membrane-cloaked nanoparticle (RBC-NP) platform raise curiosity over the interfacial interactions between natural cellular membranes and polymeric nanoparticle substrates. Herein, several interfacial aspects of the RBC-NPs are examined, including completeness of membrane coverage, membrane sidedness upon coating, and the effects of polymeric particles' surface charge and surface curvature on the membrane cloaking process. The study shows that RBC membranes completely cover negatively charged polymeric nanoparticles in a right-side-out manner and enhance the particles' colloidal stability. The membrane cloaking process is applicable to particle substrates with a diameter ranging from 65 to 340 nm. Additionally, the study reveals that both surface glycans on RBC membranes and the substrate properties play a significant role in driving and directing the membrane-particle assembly. These findings further the understanding of the dynamics between cellular membranes and nanoscale substrates and provide valuable information toward future development and characterization of cellular membrane-cloaked nanodevices.The unique structural features and stealth properties of a recently developed red blood cell membrane-cloaked nanoparticle (RBC-NP) platform raise curiosity over the interfacial interactions between natural cellular membranes and polymeric nanoparticle substrates. Herein, several interfacial aspects of the RBC-NPs are examined, including completeness of membrane coverage, membrane sidedness upon coating, and the effects of polymeric particles' surface charge and surface curvature on the membrane cloaking process. The study shows that RBC membranes completely cover negatively charged polymeric nanoparticles in a right-side-out manner and enhance the particles' colloidal stability. The membrane cloaking process is applicable to particle substrates with a diameter ranging from

  13. Interfacial Shear Rheology of Coffee Samples

    NASA Astrophysics Data System (ADS)

    Läuger, Jörg; Heyer, Patrick

    2008-07-01

    Both oscillatory and rotational measurements on the film formation process and on interfacial rheological properties of the final film of coffee samples with different concentrations are presented. As higher the concentration as faster the film formation process is, whereas the concentration does not have a large effect on the visco-elastic properties of the final films. Two geometries, a biconical geometry and a Du Noüy ring have been employed. The presented results show that interfacial shear rheology allows detailed investigations on coffee films. Although with a Du Noüy ring it is possible to measure the qualitative behavior and relative differences only the biconical geometry is sensitive enough to test weak films and to reveal real absolute values for the interfacial shear rheological quantities.

  14. Surface dilational rheological properties in the nonlinear domain.

    PubMed

    Bykov, A G; Liggieri, L; Noskov, B A; Pandolfini, P; Ravera, F; Loglio, G

    2015-08-01

    The interfacial tension response to dilational deformation of interfacial area exhibits a (more or less) nonlinear behavior, depending on the amplitude of the deformation. Studies of such observable interfacial properties in the nonlinear domain suggest valuable information about the two-dimensional microstructure of the interfacial layer, as well as about the structure time-evolution. In this article, the emphasis is centered on the available mathematical methods for quantitatively analyzing and describing the magnitude and the characteristics of the nonlinear interfacial viscoelastic properties. Specifically, in periodic oscillation experiments the nonlinear behavior can be represented by the combination of a linear part (the surface dilational modulus), with an additional complementary Fourier analysis parameterizing the nonlinearity. Also asymmetric Lissajous plots, of interfacial tension versus deformation, are useful tools for expanding the response nonlinearity into four distinct components relevant to significant points of the cyclic loop. In connection with the mathematical methods, nonequilibrium thermodynamic formulations provide a powerful theoretical framework for investigating the interfacial dynamic properties of multiphase systems. Experimental results for adsorption layers of complex components, available in the literature, show notable nonlinear interfacial viscoelastic behavior. In particular in this review, data are illustrated for solutions of polymers and of polyelectrolyte/surfactant complexes. The observed nonlinear findings reveal formation of complexes, patches, and other different interfacial structures.

  15. Interfacial electronic and magnetic properties of a Y0.6Pr0.4Ba2Cu3O7/La2/3Ca1/3MnO3 superlattice

    NASA Astrophysics Data System (ADS)

    Liu, Jian; Kirby, B. J.; Gray, B.; Kareev, M.; Habermeier, H.-U.; Cristiani, G.; Freeland, J. W.; Chakhalian, J.

    2011-09-01

    Resonant soft x-ray absorption spectroscopy and diffuse neutron scattering were used to study the interfacial properties of Y0.6Pr0.4Ba2Cu3O7/La2/3Ca1/2MnO3 superlattices. Dramatic changes from the bulk in the spectral line shape, energy position, and linear-polarization dependence of the Cu L3-edge reveal a striking interfacial modification. The similarities to the case without Pr substitution confirm the strongly hybridized covalent Cu-O-Mn bond as the underlying driving mechanism. On the other hand, relative differences, including reduced charge transfer and interfacial orbital reconstruction, are observed and attributed to raising of the Fermi level of the cuprate layer with Pr substitution. Neutron reflectometry reveals an oscillatory behavior in the rapidly increasing diffuse scattering with decreasing temperature. Temperature- and field-dependent measurements indicate that the origin is associated with the buckling caused by the structural phase transition of the SrTiO3 substrate rather than the superconducting or magnetic transition.

  16. Interfacial dislocation motion and interactions in single-crystal superalloys

    SciTech Connect

    Liu, B.; Raabe, D.; Roters, F.; Arsenlis, A.

    2014-10-01

    The early stage of high-temperature low-stress creep in single-crystal superalloys is characterized by the rapid development of interfacial dislocation networks. Although interfacial motion and dynamic recovery of these dislocation networks have long been expected to control the subsequent creep behavior, direct observation and hence in-depth understanding of such processes has not been achieved. Incorporating recent developments of discrete dislocation dynamics models, we simulate interfacial dislocation motion in the channel structures of single-crystal superalloys, and investigate how interfacial dislocation motion and dynamic recovery are affected by interfacial dislocation interactions and lattice misfit. Different types of dislocation interactions are considered: self, collinear, coplanar, Lomer junction, glissile junction, and Hirth junction. The simulation results show that strong dynamic recovery occurs due to the short-range reactions of collinear annihilation and Lomer junction formation. The misfit stress is found to induce and accelerate dynamic recovery of interfacial dislocation networks involving self-interaction and Hirth junction formation, but slow down the steady interfacial motion of coplanar and glissile junction forming dislocation networks. The insights gained from these simulations on high-temperature low-stress creep of single-crystal superalloys are also discussed.

  17. Dilution method study on the interfacial composition, thermodynamic properties and structural parameters of W/O microemulsions stabilized by 1-pentanol and surfactants in absence and presence of sodium chloride.

    PubMed

    Paul, Bidyut K; Nandy, Debdurlav

    2007-12-15

    The phase behaviors, interfacial composition, thermodynamic properties and structural characteristics of water-in-oil microemulsions under varied molar ratio of water to surfactant (omega) at 303 K and also by varying temperatures at a fixed omega(=40) by mixing with 1-pentanol and decane or dodecane in absence and presence of sodium chloride have been studied by the method of dilution. The surfactants used were cetyl pyridinium chloride (CPC), sodium dodecyl sulfate (SDS) and polyoxyethylene (23) lauryl ether (Brij-35). The compositions of 1-pentanol and the surfactant at the interfacial region, the distribution of 1-pentanol between the interfacial region and the continuous oil phase, and the effective packing parameter (P(eff)) at the threshold level of stability have been estimated. The thermodynamics of transfer of 1-pentanol from the continuous oil phase to the interface have been evaluated. The structural parameters viz. radii of the droplet (R(e)) and the waterpool (R(w)), effective thickness of the interfacial layer (d(I)), average aggregation numbers of surfactants (N (s)) and the cosurfactant (1-pentanol) (N (a)) and the number of droplets (N(d)) have also been estimated. The prospect of using these w/o microemulsions for the synthesis of nanoparticles with small size, have been discussed in the light of the radii of the droplet, and waterpool, the extent of variation of effective thickness of the droplet under varied molar ratio of water to surfactant and temperature. An attempt has been made to rationalize the results in a comprehensive manner.

  18. Semiconductor nanostructure properties. Molecular Dynamic Simulations

    NASA Astrophysics Data System (ADS)

    Podolska, N. I.; Zhmakin, A. I.

    2013-08-01

    The need for research is based on the fact that development of non-planar semiconductor nanosystems and nanomaterials with controlled properties is an important scientific and industrial problem. So, final scientific and technological problem is the creation of adequate modern methods and software for growth and properties simulation and optimization of various III-V (GaAs, InAs, InP, InGaAs etc.) nanostructures (e.g. nanowires) with controlled surface morphology, crystal structure, optical, transport properties etc. Accordingly, now we are developing a specialized computer code for atomistic simulation of structural (distribution of atoms and impurities, elastic and force constants, strain distribution etc.) and thermodynamic (mixing energy, interaction energy, surface energy etc.) properties of the nanostructures. Some simulation results are shown too.

  19. Properties of earthquakes generated by fault dynamics

    NASA Technical Reports Server (NTRS)

    Carlson, J. M.; Langer, J. S.

    1989-01-01

    A model for fault dynamics consisting of a uniform chain of blocks and springs pulled slowly across a rough surface is presented. The only nonlinear element of the model is a slip-stick friction force between the blocks and the surface. It is found that this model gives rise to events of all sizes. The numerical evaluation of the distribution of earthquake magnitudes results in a power-law spectrum similar to what is observed in nature. Like certain other dissipative dynamical systems, the observed large fluctuations in earthquake magnitude persist because the system is in a state of marginal stability.

  20. Convection and interfacial mass exchange

    NASA Astrophysics Data System (ADS)

    Colinet, P.; Legros, J. C.; Dauby, P. C.; Lebon, G.; Bestehorn, M.; Stephan, P.; Tadrist, L.; Cerisier, P.; Poncelet, D.; Barremaecker, L.

    2005-10-01

    Mass-exchange through fluid interfaces is ubiquitous in many natural and industrial processes. Yet even basic phase-change processes such as evaporation of a pure liquid are not fully understood, in particular when coupled with fluid motions in the vicinity of the phase-change interface, or with microscopic physical phenomena in the vicinity of a triple line (where the interface meets a solid). Nowadays, many industries recognise that this lack of fundamental knowledge is hindering the optimisation of existing processes. Their modelling tools are too dependent on empirical correlations with a limited - and often unknown - range of applicability. In addition to the intrinsic multiscale nature of the phenomena involved in typical industrial processes linked to interfacial mass exchange, their study is highly multi-disciplinary, involving tools and techniques belonging to physical chemistry, chemical engineering, fluid dynamics, non-linear physics, non-equilibrium thermodynamics, chemistry and statistical physics. From the experimental point of view, microgravity offers a unique environment to obtain valuable data on phase-change processes, greatly reducing the influence of body forces and allowing the detailed and accurate study of interfacial dynamics. In turn, such improved understanding leads to optimisation of industrial processes and devices involving phase-change, both for space and ground applications.

  1. Interfacial band configuration and electrical properties of LaAlO3/Al2O3/hydrogenated-diamond metal-oxide-semiconductor field effect transistors

    NASA Astrophysics Data System (ADS)

    Liu, J. W.; Liao, M. Y.; Imura, M.; Oosato, H.; Watanabe, E.; Tanaka, A.; Iwai, H.; Koide, Y.

    2013-08-01

    In order to search a gate dielectric with high permittivity on hydrogenated-diamond (H-diamond), LaAlO3 films with thin Al2O3 buffer layers are fabricated on the H-diamond epilayers by sputtering-deposition (SD) and atomic layer deposition (ALD) techniques, respectively. Interfacial band configuration and electrical properties of the SD-LaAlO3/ALD-Al2O3/H-diamond metal-oxide-semiconductor field effect transistors (MOSFETs) with gate lengths of 10, 20, and 30 μm have been investigated. The valence and conduction band offsets of the SD-LaAlO3/ALD-Al2O3 structure are measured by X-ray photoelectron spectroscopy to be 1.1 ± 0.2 and 1.6 ± 0.2 eV, respectively. The valence band discontinuity between H-diamond and LaAlO3 is evaluated to be 4.0 ± 0.2 eV, showing that the MOS structure acts as the gate which controls a hole carrier density. The leakage current density of the SD-LaAlO3/ALD-Al2O3/H-diamond MOS diode is smaller than 10-8 A cm-2 at gate bias from -4 to 2 V. The capacitance-voltage curve in the depletion mode shows sharp dependence, small flat band voltage, and small hysteresis shift, which implies low positive and trapped charge densities. The MOSFETs show p-type channel and complete normally off characteristics with threshold voltages changing from -3.6 ± 0.1 to -5.0 ± 0.1 V dependent on the gate length. The drain current maximum and the extrinsic transconductance of the MOSFET with gate length of 10 μm are -7.5 mA mm-1 and 2.3 ± 0.1 mS mm-1, respectively. The enhancement mode SD-LaAlO3/ALD-Al2O3/H-diamond MOSFET is concluded to be suitable for the applications of high power and high frequency electrical devices.

  2. Emulsions for interfacial filtration.

    SciTech Connect

    Grillet, Anne Mary; Bourdon, Christopher Jay; Souza, Caroline Ann; Welk, Margaret Ellen; Hartenberger, Joel David; Brooks, Carlton, F.

    2006-11-01

    We have investigated a novel emulsion interfacial filter that is applicable for a wide range of materials, from nano-particles to cells and bacteria. This technology uses the interface between the two immiscible phases as the active surface area for adsorption of targeted materials. We showed that emulsion interfaces can effectively collect and trap materials from aqueous solution. We tested two aqueous systems, a bovine serum albumin (BSA) solution and coal bed methane produced water (CBMPW). Using a pendant drop technique to monitor the interfacial tension, we demonstrated that materials in both samples were adsorbed to the liquid-liquid interface, and did not readily desorb. A prototype system was built to test the emulsion interfacial filter concept. For the BSA system, a protein assay showed a progressive decrease in the residual BSA concentration as the sample was processed. Based on the initial prototype operation, we propose an improved system design.

  3. Dynamical properties of the Lorentz gas

    NASA Astrophysics Data System (ADS)

    Sharma, K. C.; Ranganathan, S.; Egelstaff, P. A.; Soper, A. K.

    1987-07-01

    A Lorentz gas interacting with a Lennard-Jones (LJ) potential and obeying classical equations of motion has been simulated by the molecular-dynamics method. A system of 255 Ar particles and one H2 molecule at a reduced Ar density 0.413 and temperature 2.475 is simplified by allowing the ``argon'' to have infinite mass, and the hydrogen molecule interacts with Ar atoms via the LJ potential. The simulated incoherent dynamic structure factor Ss(Q,ω) for the hydrogen molecule, which is corrected for the rotational states, is found to be in reasonable agreement with the experimental data of Egelstaff et al. (unpublished). One-parameter phenomenological model calculations are also compared to these data.

  4. Polyunsaturation in lipid membranes: dynamic properties and lateral pressure profiles.

    PubMed

    Ollila, Samuli; Hyvönen, Marja T; Vattulainen, Ilpo

    2007-03-29

    We elucidate the influence of unsaturation on single-component membrane properties, focusing on their dynamical aspects and lateral pressure profiles across the membrane. To this end, we employ atomistic molecular dynamics simulations to study five different membrane systems with varying degrees of unsaturation, starting from saturated membranes and systematically increasing the level of unsaturation, ending up with a bilayer of phospholipids containing the docosahexaenoic acid. For an increasing level of unsaturation, we find considerable effects on dynamical properties, such as accelerated dynamics of the phosphocholine head groups and glycerol backbones and speeded up rotational dynamics of the lipid molecules. The lateral pressure profile is found to be altered by the degree of unsaturation. For an increasing number of double bonds, the peak in the middle of the bilayer decreases. This is compensated for by changes in the membrane-water interface region in terms of increasing peak heights of the lateral pressure profile. Implications of the findings are briefly discussed.

  5. Exchange bias mediated by interfacial nanoparticles (invited)

    SciTech Connect

    Berkowitz, A. E.; Sinha, S. K.; Fullerton, E. E.; Smith, D. J.

    2015-05-07

    The objective of this study on the iconic exchange-bias bilayer Permalloy/CoO has been to identify those elements of the interfacial microstructure and accompanying magnetic properties that are responsible for the exchange-bias and hysteretic properties of this bilayer. Both epitaxial and polycrystalline samples were examined. X-ray and neutron reflectometry established that there existed an interfacial region, of width ∼1 nm, whose magnetic properties differed from those of Py or CoO. A model was developed for the interfacial microstructure that predicts all the relevant properties of this system; namely; the temperature and Permalloy thickness dependence of the exchange-bias, H{sub EX}, and coercivity, H{sub C}; the much smaller measured values of H{sub EX} from what was nominally expected; the different behavior of H{sub EX} and H{sub C} in epitaxial and polycrystalline bilayers. A surprising result is that the exchange-bias does not involve direct exchange-coupling between Permalloy and CoO, but rather is mediated by CoFe{sub 2}O{sub 4} nanoparticles in the interfacial region.

  6. Interfacial rheology: an overview of measuring techniques and its role in dispersions and electrospinning.

    PubMed

    Pelipenko, Jan; Kristl, Julijana; Rošic, Romana; Baumgartner, Saša; Kocbek, Petra

    2012-06-01

    Interfacial rheological properties have yet to be thoroughly explored. Only recently, methods have been introduced that provide sufficient sensitivity to reliably determine viscoelastic interfacial properties. In general, interfacial rheology describes the relationship between the deformation of an interface and the stresses exerted on it. Due to the variety in deformations of the interfacial layer (shear and expansions or compressions), the field of interfacial rheology is divided into the subcategories of shear and dilatational rheology. While shear rheology is primarily linked to the long-term stability of dispersions, dilatational rheology provides information regarding short-term stability. Interfacial rheological characteristics become relevant in systems with large interfacial areas, such as emulsions and foams, and in processes that lead to a large increase in the interfacial area, such as electrospinning of nanofibers.

  7. Correlation of Microstructure, Chip-Forming Properties, and Dynamic Torsional Properties in Free-Machining Steels

    NASA Astrophysics Data System (ADS)

    Kim, Yongjin; Kim, Hyunmin; Kang, Minju; Rhee, Kiho; Shin, Sang Yong; Lee, Sunghak

    2013-10-01

    Four free-machining steels were fabricated by varying volume fractions of MnS and soft metal additives of Pb and Bi, and their microstructures, tensile properties, chip-forming properties, and dynamic torsional properties were analyzed. Machining and dynamic torsional tests were conducted on the four steels to investigate chip-forming and dynamic torsional properties, respectively. In the Pb-S- and Bi-S-based steels, the chip thickness and ridge area of the 1st chip obtained from the machining test were smaller than in the S-based steels and were not changed much after repeated machining processes. These chip-forming properties were closely related with dynamic torsional properties. Dynamic maximum shear strains of the Pb-S- and Bi-S-based steels were higher than those of the S-based steels, while dynamic maximum shear stresses were lower, thereby leading to the relatively homogeneous dynamic shear deformation and to the better chip-forming properties and machinability.

  8. Coarsening kinetics, thermodynamic properties, and interfacial characteristics of δ' precipitates in Al-Li alloys taking into account the Gibbs-Thomson effect

    NASA Astrophysics Data System (ADS)

    Tsao, C.-S.; Chen, C.-Y.; Huang, J.-Y.

    2004-11-01

    The structure factor model of small-angle x-ray scattering (SAXS) analysis is validated herein by transmission electron microscopy (TEM) result regarding the volume fraction and size of δ' precipitates. The kinetic behaviors of the number density and volume fraction of δ' precipitates in Al-Li alloys during the coarsening stage are quantitatively investigated by SAXS. The results indicate that the conventional kinetic law must be replaced by a more general equation that incorporates the Gibbs-Thomson effect and the time-dependence of the volume fraction during Ostwald ripening. This work also proposes new methods that combine the Gibbs-Thomson effect and the traditional SAXS equation to resolve more reliably and model independently the interfacial energy, the concentration of solute Li in the α matrix in equilibrium with δ' particles of a nanoscale radius Cαr , the equilibrium solubility of the α phase Ceα and the equilibrium concentration of δ' particles. The Gibbs-Thomson effect considers the effects of the interfacial energy and particle size on the equilibrium concentration. This effect quantitatively clarifies that the Cαr value is size-dependent and is related to the Ceα value and the interfacial energy. The traditional SAXS equation determines the Li concentrations in the δ' particles and the matrix from the measured scattering contrast. The traditionally determined solubility is in fact the Cαr value and is mistakenly regarded as the equilibrium concentration Ceα (corresponding to the radius is infinite). These results are compared to other results obtained by SAXS, TEM, and calculation. The time evolution of the transition interfacial layers between δ' particles and the matrix is extensively investigated using SAXS.

  9. Axisymmetric Drop Shape Analysis: Computational Methods for the Measurement of Interfacial Properties from the Shape and Dimensions of Pendant and Sessile Drops.

    PubMed

    Río; Neumann

    1997-12-15

    State-of-the-art axisymmetric drop shape analysis (ADSA) techniques for the computation of interfacial tensions and contact angles by fitting the Laplace equation of capillarity to the shape and dimensions of pendant and sessile drops are presented. More accurate, efficient, and reliable versions of the technique for the measurement of contact angles from the volume and diameter of sessile drops [axisymmetric drop shape analysis-diameter (ADSA-D)] and for interfacial tension measurements from a series of arbitrary profile coordinates of sessile and pendant drops [axisymmetric drop shape analysis-profile (ADSA-P)] have been developed. Advanced numerical methods have been used to improve the numerical stability and global convergence, for more accurate results and a wider range of applicability of the methods. A new technique called axisymmetric drop shape analysis-height and diameter (ADSA-HD) has been developed to estimate interfacial tensions from the height and diameter of sessile and pendant drops. Numerical simulations using numerically generated drop profiles were used to evaluate the accuracy and applicability of the methods. Copyright 1997 Academic Press.

  10. CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES: Shielding Effect and Emission Criterion of a Screw Dislocation Near an Interfacial Crisscross Crack

    NASA Astrophysics Data System (ADS)

    Song, Hao-Peng; Fang, Qi-Hong; Liu, You-Wen

    2010-04-01

    Shielding effect and emission criterion of a screw dislocation near an interfacial crisscross crack are dealt with in this paper. Utilizing the conformal mapping technique, the closed-form solutions are derived for complex potentials and stress fields due to a screw dislocation located near the interfacial crisscross crack. The stress intensity factor on the crack tips and the critical stress intensity factor for dislocation emission are also calculated. The influence of the orientation of the dislocation and the morphology of the crisscross crack as well as the material elastic dissimilarity on the shielding effect and the emission criterion is discussed in detail. The results show that positive screw dislocations can reduce the stress intensity factor of the interfacial crisscross crack tip (shielding effect). The shielding effect increases with the increase of the shear modulus of the lower half-plane, but it decreases with the increase of the dislocation azimuth angle and the distance between the dislocation and the crack tip. The critical loads at infinity for dislocation emission increases with the increase of emission angle and the vertical length of the crisscross crack, and the most probable angle for screw dislocation emission is zero. The present solutions contain previous results as special cases.

  11. Optical techniques for determining dynamic material properties

    SciTech Connect

    Paisley, D.L.; Stahl, D.B.

    1996-12-31

    Miniature plates are laser-launched with a 10-Joule Nd:YAG for one-dimensional (1-D) impacts on to target materials much like gas gun experiments and explosive plane wave plate launch. By making the experiments small, flyer plates (3 mm diameter x 50 micron thick) and targets (10 mm diameter x 200 micron thick), 1-D impact experiments can be performed in a standard laser-optical laboratory with minimum confinement and collateral damage. The laser-launched plates do not require the traditional sabot on gas guns nor the explosives needed for explosive planewave lenses, and as a result are much more amenable to a wide variety of materials and applications. Because of the small size very high pressure gradients can be generated with relative ease. The high pressure gradients result in very high strains and strain rates that are not easily generated by other experimental methods. The small size and short shock duration (1 - 20 ns) are ideal for dynamically measuring bond strengths of micron-thick coatings. Experimental techniques, equipment, and dynamic material results are reported.

  12. Microfluidic destabilization of viscous stratifications: Interfacial waves and droplets

    NASA Astrophysics Data System (ADS)

    Hu, Xiaoyi; Cubaud, Thomas

    2016-11-01

    Microfluidic two-fluid flows with large differences in viscosity are experimentally investigated to examine the role of fluid properties on hydrodynamic destabilization processes at the small scale. Two- and three-layer flow configurations are systematically studied in straight square microchannels using miscible and immiscible fluid pairs. We focus our attention on symmetric three-layer stratifications with a fast central stream made of low-viscosity fluid and a slow sheath flow composed of high-viscosity fluid. We quantify the influence of the capillary and the Reynolds numbers on the formation and evolution of droplets and wavy stratifications. Several functional relationships are developed for the morphology and dynamics of droplets and interfacial waves including size, celerity and frequency. In the wavy stratification regime, the formation and entrainment of thin viscous ligaments from wave crests display a rich variety of dynamics either in the presence or in the absence of interfacial tension between liquids. This work is supported by NSF (CBET-1150389).

  13. Comparison Studies of Interfacial Electronic and Energetic Properties of LaAlO3/TiO2 and TiO2/LaAlO3 Heterostructures from First-Principles Calculations.

    PubMed

    Cheng, Jianli; Luo, Jian; Yang, Kesong

    2017-03-01

    By using first-principles electronic structure calculations, we studied electronic and energetic properties of perovskite oxide heterostructures with different epitaxial growth order between anatase TiO2 and LaAlO3. Two types of heterostructures, i.e., TiO2 film grown on LaAlO3 substrate (TiO2/LaAlO3) and LaAlO3 film grown on TiO2 substrate (LaAlO3/TiO2), were modeled. The TiO2/LaAlO3 model is intrinsically metallic and thus does not exhibit an insulator-to-metal transition as TiO2 film thickness increases; in contrast, the LaAlO3/TiO2 model shows an insulator-to-metal transition as the LaAlO3 film thickness increases up to 4 unit cells. The former model has a larger interfacial charge carrier density (n ∼ 10(14) cm(-2)) and smaller electron effective mass (0.47me) than the later one (n ∼ 10(13) cm(-2), and 0.70me). The interfacial energetics calculations indicate that the TiO2/LaAlO3 model is energetically more favorable than the LaAlO3/TiO2 model, and the former has a stronger interface cohesion than the later model. This research provides fundamental insights into the different interfacial electronic and energetic properties of TiO2/LaAlO3 and LaAlO3/TiO2 heterostructures.

  14. Modulation of organic interfacial spin polarization by interfacial angle

    NASA Astrophysics Data System (ADS)

    Zhang, Zhao; Li, Ying; Zhang, Guang-ping; Ren, Jun-feng; Wang, Chuan-kui; Hu, Gui-chao

    2017-01-01

    Based on ab initio theory, we theoretically investigated the interfacial spin polarization by adsorbing a benzene-dithiolate molecule onto a nickel surface with different interfacial angles. A variable magnitude and even an inversion of the interfacial spin polarization are observed with the increase of the interfacial angle. The orbital analysis shows that the interfacial spin polarization is codetermined by two kinds of orbital hybridization between the molecule and the ferromagnet, the pz-d hybridization and the sp3-d hybridization, which show different dependence on the angle. These results indicate a new way to manipulate the spin polarization at organic spinterface.

  15. Meteoroids at 1 AU: Dynamic and Properties

    NASA Astrophysics Data System (ADS)

    McDonnell, J. A. M.; McBride, N.

    1996-12-01

    Lines of evidence from both retrieved spacecraft and meteoroid studies have been examined to define the properties and understanding of the particulate impact environment at 1 AU. Key studies include: From LDEF and Eureca experiments comprising both thin foils and thick targets, exposed under identical exposures, have permitted physical properties of the meteoroids to be deduced such as shape factor and density. Comparison of such detectors pointing in different directions on the same spacecraft permits the velocity of meteoroids to be assessed and compared with that of radar meteoroids. Results are compared with velocity distributions currently used for ESABASE. Comparison of science experiments exposed on LDEF and Eureca, where different altitude stabilisation configurations apply, leads to a measure for the upper limit of space debris without recourse to chemical analyses. Radar meteoroids provide the only effective measure of the velocity distribution at 1 AU; but the meteor phenomenon differs (in sensitivity to velocity) from the impact cratering. Modelling has been performed, therefore, to derive Apex to Anti-Apex flux distributions appropriate to spacecraft environment modelling as in e.g. ESABASE. High sensitivity in-situ detectors in deep space, in particular HEOS II and Pioneers 8 and 9, provide evidence of the changing distributions and directivity of meteoroids and a swing to beta meteoroids which are being expelled from the solar system. Advances in the characterisation of these populations are presented.

  • Global Dynamical Properties of the Yeast Cell Cycle Network

    NASA Astrophysics Data System (ADS)

    Tang, Chao

    2004-03-01

    The interactions between proteins, DNA, and RNA in living cells constitute molecular networks that govern various cellular functions. To investigate the global dynamical properties and stabilities of such networks, we studied the network regulating the cell division (cell cycle) of the budding yeast. With the use of both discrete (Boolean) and continuous (ODEs) dynamical models, it was demonstrated that the cell-cycle network is extremely stable and robust for its function. The biological stationary state--the G1 state--is a global attractor of the dynamics. The biological pathway--the cell-cycle sequence of protein states--is a globally attracting trajectory of the dynamics. These properties are largely preserved with respect to small perturbations to the network. These results suggest that cellular regulatory networks are robustly designed for their functions.

  • Dynamic and rheological properties of soft biological cell suspensions

    PubMed Central

    Yazdani, Alireza; Li, Xuejin

    2016-01-01

    Quantifying dynamic and rheological properties of suspensions of soft biological particles such as vesicles, capsules, and red blood cells (RBCs) is fundamentally important in computational biology and biomedical engineering. In this review, recent studies on dynamic and rheological behavior of soft biological cell suspensions by computer simulations are presented, considering both unbounded and confined shear flow. Furthermore, the hemodynamic and hemorheological characteristics of RBCs in diseases such as malaria and sickle cell anemia are highlighted. PMID:27540271

  • Effect of poly(vinyl alcohol-co-vinyl acetate) copolymer blockiness on the dynamic interfacial tension and dilational viscoelasticity of polymer-anionic surfactant complex at the water-1-chlorobutane interface.

    PubMed

    Atanase, Leonard Ionut; Bistac, Sophie; Riess, Gérard

    2015-04-07

    Poly(vinyl alcohol-co-vinyl acetate) (PVA) copolymers obtained by partial hydrolysis of poly(vinyl acetate) (PVAc) are of practical importance for many applications, including emulsion and suspension polymerization processes. Their molecular characteristics have a major influence on the colloidal and interfacial properties. The most significant characteristics are represented by the average degree of hydrolysis D̅H̅, average degree of polymerization D̅P̅w̅ but also by the average acetate sequence length n(VAc)(0) which designates the so-called blockiness. Colloidal aggregates were observed in the aqueous PVA solutions having a D̅H̅ value of 73 mol%. The volume fraction of these aggregates at a given D̅H̅ value is directly correlated to the blockiness. Three PVA samples with identical D̅H̅ and D̅P̅w̅ but different blockiness were examined. By pendant drop and oscillating pendant drop techniques it was shown that the PVA sample having the lowest blockiness and thus the lowest volume fraction of colloidal aggregates has lower interfacial tension and elastic modulus E' values. On the contrary, the corresponding values are highest for PVA sample of higher blockiness. In the presence of sodium dodecyl sulfate (SDS), the colloidal aggregates are disaggregated by complex formation due to the hydrophobic-hydrophobic interactions. The PVA-SDS complex acts as a partial polyelectrolyte that induces the stretching of the chains and thus a reduction of the interface thickness. In this case, the interfacial tension and the elastic modulus both increase with increasing SDS concentration for all three PVA samples and the most significant effect was noticed for the most "blocky" copolymer sample.

  • Dynamical Properties of Collisionless Star Streams

    NASA Astrophysics Data System (ADS)

    Carlberg, R. G.

    2015-02-01

    A sufficiently extended satellite in the tidal field of a host galaxy loses mass to create nearly symmetric leading and trailing tidal streams. We study the case in which tidal heating drives mass loss from a low mass satellite. The stream effectively has two dynamical components, a common angular momentum core superposed with episodic pulses with a broader angular momentum distribution. The pulses appear as spurs on the stream, oscillating above and below the stream centerline, stretching and blurring in configuration space as they move away from the cluster. Low orbital eccentricity streams are smoother and have less differential motion than high eccentricity streams. The tail of a high eccentricity stream can develop a fan of particles that wraps around at apocenter in a shell feature. We show that scaling the essentially stationary action-angle variables with the cube root of the satellite mass allows a low mass satellite stream to accurately predict the features in the stream from a satellite a thousand times more massive. As a practical astrophysical application, we demonstrate that narrow gaps in a moderate eccentricity stream, such as GD-1, blur out to 50% contrast over approximately six radial periods. A high eccentricity stream, such as Pal 5, will blur small gaps in only two radial orbits as can be understood from the much larger dispersion of angular momentum in the stream.

  • Dynamical properties of water-methanol solutions

    NASA Astrophysics Data System (ADS)

    Mallamace, Francesco; Corsaro, Carmelo; Mallamace, Domenico; Vasi, Cirino; Vasi, Sebastiano; Stanley, H. Eugene

    2016-02-01

    We study the relaxation times tα in the water-methanol system. We examine new data and data from the literature in the large temperature range 163 < T < 335 K obtained using different experimental techniques and focus on how tα affects the hydrogen bond structure of the system and the hydrophobicity of the alcohol methyl group. We examine the relaxation times at a fixed temperature as a function of the water molar fraction XW and observe two opposite behaviors in their curvature when the system moves from high to low T regimes. This behavior differs from that of an ideal solution in that it has excess values located at different molar fractions (XW = 0.5 for high T and 0.75 in the deep supercooled regime). We analyze the data and find that above a crossover temperature T ˜ 223 K, hydrophobicity plays a significant role and below it the water tetrahedral network dominates. This temperature is coincident with the fragile-to-strong dynamical crossover observed in confined water and supports the liquid-liquid phase transition hypothesis. At the same time, the reported data suggest that this crossover temperature (identified as the Widom line temperature) also depends on the alcohol concentration.

    1. Dynamical properties in glass forming polymers

      NASA Astrophysics Data System (ADS)

      Crupi, V.; Majolino, D.; Migliardo, P.; Venuti, V.

      1998-07-01

      Raman low-frequency depolarized light scattering measurements were performed on polymers, namely isotactic polypropylene (iPP), polyethylene (PE) and their blends with hydrogenated oligo cyclo pentadiene (HOCP) at the melting point. In the solid state these blends have a lamellar morphology, crystalline iPP layers alternating to amorphous iPP + HOCP layers. Detailed study of the experimental data showed the main role played by the effective vibrational density of states in comparison with the reorientational diffusion contribution. On the other hand the existence of a boson peak, characteristic of glass forming systems, whose centre-frequency shifts towards higher values, increasing the percentage of HOCP, denotes the disorder effect connected with the presence of this component in the polymeric blends, the occurrence of which is also shown by the evolution of the dynamical correlation length, Rc. Furthermore, in the very low-frequency range a crossover ( ωco˜0.1 THz) from a spectral phonon-like contribution to a fracton-like contribution is detected.

    2. Interfacial free energy of the NaCl crystal-melt interface from capillary wave fluctuations.

      PubMed

      Benet, Jorge; MacDowell, Luis G; Sanz, Eduardo

      2015-04-07

      In this work we study, by means of molecular dynamics simulations, the solid-liquid interface of NaCl under coexistence conditions. By analysing capillary waves, we obtain the stiffness for different orientations of the solid and calculate the interfacial free energy by expanding the dependency of the interfacial free energy with the solid orientation in terms of cubic harmonics. We obtain an average value for the solid-fluid interfacial free energy of 89 ± 6 mN m(-1) that is consistent with previous results based on the measure of nucleation free energy barriers [Valeriani et al., J. Chem. Phys. 122, 194501 (2005)]. We analyse the influence of the simulation setup on interfacial properties and find that facets prepared as an elongated rectangular stripe give the same results as those prepared as squares for all cases but the 111 face. For some crystal orientations, we observe at small wave-vectors a behaviour not consistent with capillary wave theory and show that this behavior does not depend on the simulation setup.

    3. Modification of the Interfacial Interaction between Carbon Fiber and Epoxy with Carbon Hybrid Materials.

      PubMed

      Yu, Kejing; Wang, Menglei; Wu, Junqing; Qian, Kun; Sun, Jie; Lu, Xuefeng

      2016-05-12

      The mechanical properties of the hybrid materials and epoxy and carbon fiber (CF) composites were improved significantly as compared to the CF composites made from unmodified epoxy. The reasons could be attributed to the strong interfacial interaction between the CF and the epoxy composites for the existence of carbon nanomaterials. The microstructure and dispersion of carbon nanomaterials were characterized by transmission electron microscopy (TEM) and optical microscopy (OM). The results showed that the dispersion of the hybrid materials in the polymer was superior to other carbon nanomaterials. The high viscosity and shear stress characterized by a rheometer and the high interfacial friction and damping behavior characterized by dynamic mechanical analysis (DMA) indicated that the strong interfacial interaction was greatly improved between fibers and epoxy composites. Remarkably, the tensile tests presented that the CF composites with hybrid materials and epoxy composites have a better reinforcing and toughening effect on CF, which further verified the strong interfacial interaction between epoxy and CF for special structural hybrid materials.

    4. Modification of the Interfacial Interaction between Carbon Fiber and Epoxy with Carbon Hybrid Materials

      PubMed Central

      Yu, Kejing; Wang, Menglei; Wu, Junqing; Qian, Kun; Sun, Jie; Lu, Xuefeng

      2016-01-01

      The mechanical properties of the hybrid materials and epoxy and carbon fiber (CF) composites were improved significantly as compared to the CF composites made from unmodified epoxy. The reasons could be attributed to the strong interfacial interaction between the CF and the epoxy composites for the existence of carbon nanomaterials. The microstructure and dispersion of carbon nanomaterials were characterized by transmission electron microscopy (TEM) and optical microscopy (OM). The results showed that the dispersion of the hybrid materials in the polymer was superior to other carbon nanomaterials. The high viscosity and shear stress characterized by a rheometer and the high interfacial friction and damping behavior characterized by dynamic mechanical analysis (DMA) indicated that the strong interfacial interaction was greatly improved between fibers and epoxy composites. Remarkably, the tensile tests presented that the CF composites with hybrid materials and epoxy composites have a better reinforcing and toughening effect on CF, which further verified the strong interfacial interaction between epoxy and CF for special structural hybrid materials. PMID:28335217

    5. Surface Tension Prediction Using Characteristics of the Density Profile Through the Interfacial Region

      NASA Astrophysics Data System (ADS)

      Wemhoff, A. P.; Carey, V. P.

      2006-03-01

      A simple surface tension estimation technique is described that is based solely upon the characteristics of the density profile in the interfacial region and the physical properties of the molecules in the fluid. This method, denoted free energy integration (FEI), links interfacial tension to known interfacial region density profile characteristics obtained via experiment or simulation. The general FEI methodology is provided here, and specific relations are derived for a methodology that incorporates the Redlich-Kwong fluid model. The Redlich-Kwong based FEI method was used to predict interfacial tension using the density profile characteristics of molecular dynamics (MD) simulations of argon using the Lennard-Jones potential, diatomic nitrogen using the two-center Lennard-Jones potential, and water using the extended simple point-charge (SPC/E) model. These results for argon compare favorably to values calculated by the traditional virial approach, known values from the literature using the finite-size scaling technique, and ASHRAE recommended values. In addition, the FEI predictions agree well with ASHRAE values and predictions using the virial method for nitrogen for the simulated range of temperatures in this study, and for water for reduced temperatures above 0.7. In addition, the FEI method results agree well with other established theoretical techniques for predictions of the surface tension of sulfur hexafluoride close to the critical point.

    6. OPTICAL AND DYNAMIC PROPERTIES OF UNDOPED AND DOPED SEMICONDUCTOR NANOSTRUCTURES

      SciTech Connect

      Grant, C D; Zhang, J Z

      2007-09-28

      This chapter provides an overview of some recent research activities on the study of optical and dynamic properties of semiconductor nanomaterials. The emphasis is on unique aspects of these properties in nanostructures as compared to bulk materials. Linear, including absorption and luminescence, and nonlinear optical as well as dynamic properties of semiconductor nanoparticles are discussed with focus on their dependence on particle size, shape, and surface characteristics. Both doped and undoped semiconductor nanomaterials are highlighted and contrasted to illustrate the use of doping to effectively alter and probe nanomaterial properties. Some emerging applications of optical nanomaterials are discussed towards the end of the chapter, including solar energy conversion, optical sensing of chemicals and biochemicals, solid state lighting, photocatalysis, and photoelectrochemistry.

    7. Particle-laden interfaces: direct calculation of interfacial stress from a discrete particle simulation of a pendant drop

      NASA Astrophysics Data System (ADS)

      Gu, Chuan; Botto, Lorenzo

      2015-11-01

      The adsorption of solid particles to fluid interfaces is exploited in several multiphase flow technologies, and plays a fundamental role in the dynamics of particle-laden drops. A fundamental question is how the particles modify the effective mechanical properties of the interface. Using a fast Eulerian-Lagrangian model for interfacial colloids, we have simulated a pendant drop whose surface is covered with spherical particles having short-range repulsion. The interface curvature induces non-uniform and anisotropic interfacial stresses, which we calculate by an interfacial extension of the Irving-Kirkwood formula. The isotropic component of this stress, related to the effective surface tension, is in good agreement with that calculated by fitting the drop shape to the Young-Laplace equation. The anisotropic component, related to the interfacial shear elasticity, is highly non uniform: small at the drop apex, significant along the drop sides. The reduction in surface tension can be substantial even below maximum surface packing. We illustrate this point by simulating phase-coarsening of a two-phase mixture in which the presence of interfacial particles ``freezes'' the coarsening process, for surface coverage well below maximum packing This work is supported by the EU through the Marie Curie Grant FLOWMAT (618335).

    8. Dynamic properties of the posterior cricoarytenoid muscle.

      PubMed

      Cooper, D S; Shindo, M; Sinha, U; Hast, M H; Rice, D H

      1994-12-01

      The aim of this research was to investigate the contractile properties of the posterior cricoarytenoid (PCA) muscle. Simultaneous measurements were made of the isometric force, temperature, and electromyographic activity of the dorsal cricoarytenoid muscle of anesthetized dogs during supramaximal stimulation of the recurrent laryngeal nerve for twitch and tetanic contraction. The conduction delay between stimulation of the recurrent nerve at the level of the larynx and the onset of the muscle action potential averaged 2.0 +/- 0.2 milliseconds (ms), and the latent period between the onset of electrical activity of the muscle and the onset of contraction had a mean duration of 3.3 +/- 0.8 ms. The mean of isometric contraction times found was 33.3 +/- 2.0 ms, shorter than most previous studies of canine PCA muscle. Tetanic frequency defined as smooth contraction was higher than previous estimates. Considerations of scaling of physiological time based on animal mass were applied to analysis of the experimental findings to make possible systematic comparison of previous findings across species and animal size.

    9. Curvature dependence of the interfacial heat and mass transfer coefficients

      NASA Astrophysics Data System (ADS)

      Glavatskiy, K. S.; Bedeaux, D.

      2014-03-01

      Nucleation is often accompanied by heat transfer between the surroundings and a nucleus of a new phase. The interface between two phases gives an additional resistance to this transfer. For small nuclei the interfacial curvature is high, which affects not only equilibrium quantities such as surface tension, but also the transport properties. In particular, high curvature affects the interfacial resistance to heat and mass transfer. We develop a framework for determining the curvature dependence of the interfacial heat and mass transfer resistances. We determine the interfacial resistances as a function of a curvature. The analysis is performed for a bubble of a one-component fluid and may be extended to various nuclei of multicomponent systems. The curvature dependence of the interfacial resistances is important in modeling transport processes in multiphase systems.

    10. Interfacial instabilities in vibrated fluids

      NASA Astrophysics Data System (ADS)

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

      2016-07-01

      Vibrations induce a range of different interfacial phenomena in fluid systems depending on the frequency and orientation of the forcing. With gravity, (large) interfaces are approximately flat and there is a qualitative difference between vertical and horizontal forcing. Sufficient vertical forcing produces subharmonic standing waves (Faraday waves) that extend over the whole interface. Horizontal forcing can excite both localized and extended interfacial phenomena. The vibrating solid boundaries act as wavemakers to excite traveling waves (or sloshing modes at low frequencies) but they also drive evanescent bulk modes whose oscillatory pressure gradient can parametrically excite subharmonic surface waves like cross-waves. Depending on the magnitude of the damping and the aspect ratio of the container, these locally generated surfaces waves may interact in the interior resulting in temporal modulation and other complex dynamics. In the case where the interface separates two fluids of different density in, for example, a rectangular container, the mass transfer due to vertical motion near the endwalls requires a counterflow in the interior region that can lead to a Kelvin-Helmholtz type instability and a ``frozen wave" pattern. In microgravity, the dominance of surface forces favors non-flat equilibrium configurations and the distinction between vertical and horizontal applied forcing can be lost. Hysteresis and multiplicity of solutions are more common, especially in non-wetting systems where disconnected (partial) volumes of fluid can be established. Furthermore, the vibrational field contributes a dynamic pressure term that competes with surface tension to select the (time averaged) shape of the surface. These new (quasi-static) surface configurations, known as vibroequilibria, can differ substantially from the hydrostatic state. There is a tendency for the interface to orient perpendicular to the vibrational axis and, in some cases, a bulge or cavity is induced

    11. Mass properties measurement system: Dynamics and statics measurements

      NASA Technical Reports Server (NTRS)

      Doty, Keith L.

      1993-01-01

      This report presents and interprets experimental data obtained from the Mass Properties Measurement System (MPMS). Statics measurements yield the center-of-gravity of an unknown mass and dynamics measurements yield its inertia matrix. Observations of the MPMS performance has lead us to specific design criteria and an understanding of MPMS limitations.

    12. Dynamical freezing, magnetic ordering, and the magnetocaloric effect in nanostructured Fe/Cu thin films

      SciTech Connect

      Desautels, R. D.; Shueh, C.; Lin, K. -W.; Freeland, J. W.; van Lierop, J.

      2016-04-25

      Dynamical freezing of Fe nanocrystallites in a Cu matrix with magnetic ordering of an FeCu interfacial phase provides a unique window into the magnetocaloric effect. The FeCu alloy altered the Fe nanocrystallite surface atoms, and with a magnetic ordering temperature comparable to the dynamical freezing temperature of the nanocrystallites enabled Fe surface atoms to contribute to the overall magnetization. Tuning the amount of interfacial alloy resulted in the control of the magnetic ordering temperature and the magnetocaloric properties.

    13. Iridium Interfacial Stack (IRIS)

      NASA Technical Reports Server (NTRS)

      Spry, David James (Inventor)

      2015-01-01

      An iridium interfacial stack ("IrIS") and a method for producing the same are provided. The IrIS may include ordered layers of TaSi.sub.2, platinum, iridium, and platinum, and may be placed on top of a titanium layer and a silicon carbide layer. The IrIS may prevent, reduce, or mitigate against diffusion of elements such as oxygen, platinum, and gold through at least some of its layers.

    14. Tunable magnetic properties by interfacial manipulation of L1(0)-FePt perpendicular ultrathin film with island-like structures.

      PubMed

      Feng, C; Wang, S G; Yang, M Y; Zhang, E; Zhan, Q; Jiang, Y; Li, B H; Yu, G H

      2012-02-01

      Based on interfacial manipulation of the MgO single crystal substrate and non-magnetic AIN compound, a L1(0)-FePt perpendicular ultrathin film with the structure of MgO/FePt-AIN/Ta was designed, prepared, and investigated. The film is comprised of L1(0)-FePt "magnetic islands," which exhibits a perpendicular magnetic anisotropy (PMA), tunable coercivity (Hc), and interparticle exchange coupling (IEC). The MgO substrate promotes PMA of the film because of interfacial control of the FePt lattice orientation. The AIN compound is doped to increase the difference of surface energy between FePt layer and MgO substrate and to suppress the growth of FePt grains, which takes control of island growth mode of FePt atoms. The AIN compound also acts as isolator of L1(0)-FePt islands to pin the sites of FePt domains, resulting in the tunability of Hc and IEC of the films.

    15. Interfacial adhesion - Theory and experiment

      NASA Technical Reports Server (NTRS)

      Ferrante, John; Banerjea, Amitava; Bozzolo, Guillermo H.; Finley, Clarence W.

      1988-01-01

      Adhesion, the binding of different materials at an interface, is of general interest to many branches of technology, e.g., microelectronics, tribology, manufacturing, construction, etc. However, there is a lack of fundamental understanding of such diverse interfaces. In addition, experimental techniques generally have practical objectives, such as the achievement of sufficient strength to sustain mechanical or thermal effects and/or have the proper electronic properties. In addition, the theoretical description of binding at interfaces is quite limited, and a proper data base for such theoretical analysis does not exist. This presentation will review both experimental and theoretical aspects of adhesion in nonpolymer materials. The objective will be to delineate the critical parameters needed, governing adhesion testing along with an outline of testing objectives. A distinction will be made between practical and fundamental objectives. Examples are given where interfacial bonding may govern experimental consideration. The present status of theory is presented along with recommendations for future progress and needs.

    16. Interfacial adhesion: Theory and experiment

      NASA Technical Reports Server (NTRS)

      Ferrante, John; Bozzolo, Guillermo H.; Finley, Clarence W.; Banerjea, Amitava

      1988-01-01

      Adhesion, the binding of different materials at an interface, is of general interest to many branches of technology, e.g., microelectronics, tribology, manufacturing, construction, etc. However, there is a lack of fundamental understanding of such diverse interfaces. In addition, experimental techniques generally have practical objectives, such as the achievement of sufficient strength to sustain mechanical or thermal effects and/or have the proper electronic properties. In addition, the theoretical description of binding at interfaces is quite limited, and a proper data base for such theoretical analysis does not exist. This presentation will review both experimental and theoretical aspects of adhesion in nonpolymer materials. The objective will be to delineate the critical parameters needed, governing adhesion testing along with an outline of testing objectives. A distinction will be made between practical and fundamental objectives. Examples are given where interfacial bonding may govern experimental consideration. The present status of theory is presented along wiith recommendations for future progress and needs.

    17. Investigating interfacial contact configuration and behavior of single-walled carbon nanotube-based nanodevice with atomistic simulations

      NASA Astrophysics Data System (ADS)

      Cui, Jianlei; Zhang, Jianwei; He, Xiaoqiao; Mei, Xuesong; Wang, Wenjun; Yang, Xinju; Xie, Hui; Yang, Lijun; Wang, Yang

      2017-03-01

      Carbon nanotubes (CNTs), including single-walled carbon nanotubes (SWNTs) and multi-walled carbon nanotubes (MWNTs), are considered to be the promising candidates for next-generation interconnects with excellent physical and chemical properties ranging from ultrahigh mechanical strength, to electrical properties, to thermal conductivity, to optical properties, etc. To further study the interfacial contact configurations of SWNT-based nanodevice with a 13.56-Å diameter, the corresponding simulations are carried out with the molecular dynamic method. The nanotube collapses dramatically into the surface with the complete collapse on the Au/Ag/graphite electrode surface and slight distortion on the Si/SiO2 substrate surface, respectively. The related dominant mechanism is studied and explained. Meanwhile, the interfacial contact configuration and behavior, depended on other factors, are also analyzed in this article.

    18. Molecular dynamics study of grain boundary structure and properties at high temperatures

      NASA Astrophysics Data System (ADS)

      Fensin, Saryu Jindal

      This thesis reports research involving the development and application of atomistic simulation methods to study the effects of high homologous temperatures on the structural, thermodynamic, kinetic and mechanical properties of grain boundaries in metals. Our interest in these properties is due to the role they play in governing the evolution of microstructure and deformation of metals during solidification processing. The interest in developing more predictive models for the formation of solidification defects highlights a need to better understand the thermodynamic driving forces underlying grain-boundary premelting and the mobility and shear strength of these interfaces at high temperatures. In this work we study two different elemental systems, namely Ni and Cu, and consider a variety of grain boundary structures characterized by different misorientation angles, twist/tilt character and zero-temperature energies. A method to calculate the disjoining potential from molecular dynamics (MD) is developed and applied to grain boundaries in Ni. The disjoining potential characterizes the variation in grain-boundary free energy as a function of the width of a premelted interfacial layer. The MD method for the calculation of this property is applied to grain boundaries that display continuous premelting transitions, as well as a boundary characterized by a disordered atomic structure displaying a finite interfacial width at the melting temperature. The disjoining potential represents an important input property to larger scale models of solidification and grain coalescence. We further develop analysis methods to characterize the change in the atomic structure of an asymmetric tilt grain boundary in elemental Cu as a function of temperature. This boundary is characterized by a potential-energy surface with multiple minima as a function of the relative translation of the grains parallel to the interface plane. The more complex structure of this boundary, relative to the

    19. Investigation of interfacial rheology & foam stability.

      SciTech Connect

      Yaklin, Melissa A.; Cote, Raymond O.; Grillet, Anne Mary; Walker, Lynn M.; Koehler, Timothy P.; Reichert, Matthew D.; Castaneda, Jaime N.; Mondy, Lisa Ann; Brooks, Carlton, F.

      2010-05-01

      The rheology at gas-liquid interfaces strongly influences the stability and dynamics of foams and emulsions. Several experimental techniques are employed to characterize the rheology at liquid-gas interfaces with an emphasis on the non-Newtonian behavior of surfactant-laden interfaces. The focus is to relate the interfacial rheology to the foamability and foam stability of various aqueous systems. An interfacial stress rheometer (ISR) is used to measure the steady and dynamic rheology by applying an external magnetic field to actuate a magnetic needle suspended at the interface. Results are compared with those from a double wall ring attachment to a rotational rheometer (TA Instruments AR-G2). Micro-interfacial rheology (MIR) is also performed using optical tweezers to manipulate suspended microparticle probes at the interface to investigate the steady and dynamic rheology. Additionally, a surface dilatational rheometer (SDR) is used to periodically oscillate the volume of a pendant drop or buoyant bubble. Applying the Young-Laplace equation to the drop shape, a time-dependent surface tension can be calculated and used to determine the effective dilatational viscosity of an interface. Using the ISR, double wall ring, SDR, and MIR, a wide range of sensitivity in surface forces (fN to nN) can be explored as each experimental method has different sensitivities. Measurements will be compared to foam stability.

    20. Investigation of the interfacial condition between bioceramic coatings and metallic substrates using guided waves

      NASA Astrophysics Data System (ADS)

      Saffari, Nader; Ong, Chuon-Szen

      2001-04-01

      The work reported here is on the characterization of the interfacial properties between plasma-sprayed Hydroxyapatite coatings on titanium substrates as used in cement-less hip orthopaedic implants. The phase velocity dispersion for the first Rayleigh-type mode for the coating-substrate system has been shown to be sensitive to the interfacial stiffness. Different interfacial conditions between the coating and substrate have been obtained by cyclic loading of the specimens in a four-point bend fatigue machine. The measured interfacial stiffness is then correlated with the interfacial fracture strength obtained by standard destructive shear tests.

    1. Evolution properties of the community members for dynamic networks

      NASA Astrophysics Data System (ADS)

      Yang, Kai; Guo, Qiang; Li, Sheng-Nan; Han, Jing-Ti; Liu, Jian-Guo

      2017-03-01

      The collective behaviors of community members for dynamic social networks are significant for understanding evolution features of communities. In this Letter, we empirically investigate the evolution properties of the new community members for dynamic networks. Firstly, we separate data sets into different slices, and analyze the statistical properties of new members as well as communities they joined in for these data sets. Then we introduce a parameter φ to describe community evolution between different slices and investigate the dynamic community properties of the new community members. The empirical analyses for the Facebook, APS, Enron and Wiki data sets indicate that both the number of new members and joint communities increase, the ratio declines rapidly and then becomes stable over time, and most of the new members will join in the small size communities that is s ≤ 10. Furthermore, the proportion of new members in existed communities decreases firstly and then becomes stable and relatively small for these data sets. Our work may be helpful for deeply understanding the evolution properties of community members for social networks.

    2. Interfacial characteristics and properties of a low-clad-ratio AA4045/AA3003 cladding billet fabricated by semi-continuous casting

      NASA Astrophysics Data System (ADS)

      Han, Xing; Zhang, Hai-tao; Shao, Bo; Li, Lei; Qin, Ke; Cui, Jian-zhong

      2016-09-01

      A low-clad-ratio AA4045/AA3003 cladding billet was fabricated using a semi-continuous casting process and was subsequently extruded indirectly into a cladding pipe. The temperature distribution near the interface was measured. The microstructures, elemental distribution, Vickers hardness around the bonding interface, and the interfacial shear strength were examined. The results showed that the interface temperature rebounded when AA4045 melt contacted the supporting layer. The two alloys bonded well, with few defects, via the diffusion of Si and Mn in the temperature range from 569°C to 632°C. The mean shear strength of the bonding interface was 82.3 MPa, which was greater than that of AA3003 (75.8 MPa), indicating that the two alloys bonded with each other metallurgically via elemental interdiffusion. Moreover, no relative slip occurred between the two alloys during the extrusion process.

    3. Tailoring liquid/solid interfacial energy transfer: fabrication and application of multiscale metallic surfaces with engineered heat transfer and electrolysis properties via femtosecond laser surface processing techniques

      NASA Astrophysics Data System (ADS)

      Anderson, Troy P.; Wilson, Chris; Zuhlke, Craig A.; Kruse, Corey; Hassebrook, Anton; Somanas, Isra; Ndao, Sidy; Gogos, George; Alexander, Dennis

      2014-03-01

      Femtosecond Laser Surface Processing (FLSP) is a powerful technique for the fabrication of self-organized multiscale surface structures on metals that are critical for advanced control over energy transfer at a liquid/solid interface in applications such as electrolysis. The efficiency of the hydrogen evolution reaction on stainless steel 316 electrodes in a 1 molar potassium hydroxide solution is used to analyze the role of surface geometry to facilitate the phase conversion of the liquid to a gaseous state in the vicinity of the interface. It is found that the efficiency of the electrolysis process is directly related to the separation of micro-scale features on an electrode surface. The enhancement is attributed to the size of the valleys between microstructures controlling the contact between an evolving vapor bubble and the electrode surface. The results suggest an alternative pathway for the tailoring of interfacial energy transfer on structured surfaces separate from traditional benchmarks such as surface area and contact angle.

    4. Surfactant adsorption and interfacial tension investigations on cyclopentane hydrate.

      PubMed

      Aman, Zachary M; Olcott, Kyle; Pfeiffer, Kristopher; Sloan, E Dendy; Sum, Amadeu K; Koh, Carolyn A

      2013-02-26

      Gas hydrates represent an unconventional methane resource and a production/safety risk to traditional oil and gas flowlines. In both systems, hydrate may share interfaces with both aqueous and hydrocarbon fluids. To accurately model macroscopic properties, such as relative permeability in unconventional systems or dispersion viscosity in traditional systems, knowledge of hydrate interfacial properties is required. This work presents hydrate cohesive force results measured on a micromechanical force apparatus, and complementary water-hydrocarbon interfacial tension data. By combining a revised cohesive force model with experimental data, two interfacial properties of cyclopentane hydrate were estimated: hydrate-water and hydrate-cyclopentane interfacial tension values at 0.32 ± 0.05 mN/m and 47 ± 5 mN/m, respectively. These fundamental physiochemical properties have not been estimated or measured for cyclopentane hydrate to date. The addition of surfactants in the cyclopentane phase significantly reduced the cyclopentane hydrate cohesive force; we hypothesize this behavior to be the result of surfactant adsorption on the hydrate-oil interface. Surface excess quantities were estimated for hydrate-oil and water-oil interfaces using four carboxylic and sulfonic acids. The results suggest the density of adsorbed surfactant may be 2× larger for the hydrate-oil interface than the water-oil interface. Additionally, hydrate-oil interfacial tension was observed to begin decreasing from the baseline value at significantly lower surfactant concentrations (1-3 orders of magnitude) than those for the water-oil interfacial tension.

    5. Statistical properties of chaotic dynamical systems which exhibit strange attractors

      SciTech Connect

      Jensen, R.V.; Oberman, C.R.

      1981-07-01

      A path integral method is developed for the calculation of the statistical properties of turbulent dynamical systems. The method is applicable to conservative systems which exhibit a transition to stochasticity as well as dissipative systems which exhibit strange attractors. A specific dissipative mapping is considered in detail which models the dynamics of a Brownian particle in a wave field with a broad frequency spectrum. Results are presented for the low order statistical moments for three turbulent regimes which exhibit strange attractors corresponding to strong, intermediate, and weak collisional damping.

    6. Dynamic Mechanical Properties of Natural Rubber/Polyaniline Composites

      NASA Astrophysics Data System (ADS)

      Najidha, S.; Predeep, P.; Saxena, N. S.

      2008-04-01

      The Dynamic Mechanical properties of polymer composite containing Natural Rubber (NR) as the matrix and polyaniline as filler has been studied. The composites were prepared by mechanical mixing in a roll mill and vulcanized in a hot press. The dynamic modulus such as tanδ, storage modulus and loss modulus of the composite were evaluated. The glass transition (Tg) temperature of the Natural Rubber phase in the composite was shifted to lower temperature indicating that the polyaniline content strongly affects the behavior of the composite. Addition of polyaniline lowered the crosslinking degree, but produced a reinforcing effect in the elastomer.

    7. Structural and dynamical properties of hot dense matter by a Thomas-Fermi-Dirac molecular dynamics

      NASA Astrophysics Data System (ADS)

      Lambert, F.; Clérouin, J.; Mazevet, S.

      2006-09-01

      We use a model combining, in a consistent way, orbital-free density functional theory (OF-DFT) and molecular dynamics (MD), to compute the thermodynamical, structural and dynamical properties of Fe and Au plasmas at conditions relevant to astrophysics and inertial confinement fusion (ICF). The newly developed parallel numerical scheme presented here allows to propagate hundreds of particles and to obtain accurate transport properties. This allows us to investigate the validity of the commonly used one-component plasma (OCP) model in predicting the pair correlation, the diffusion and viscosity coefficients for these two high-temperature high-density plasmas.

    8. Interfacial tension and interfacial profiles: an equation-of-state approach.

      PubMed

      Panayiotou, Costas

      2003-11-15

      A quasi-thermodynamic approach of inhomogeneous systems is used for modeling the fluid-fluid interface. It is based on the recently introduced QCHB (quasi-chemical hydrogen bonding) equation-of-state model of fluids and their mixtures, which is used for the estimation of the Helmholtz free energy density difference, Deltapsi(0), between the system with interface and another system of the same constitution but without interface. Consistent expressions for the interfacial tension and interfacial profiles for various properties are presented. The interfacial tension is proportional to the integral of Deltapsi(0) along the full height of the system, the proportionality constant being equal to 1, when no density gradient contributions are taken into consideration, 2, when the Cahn-Hilliard approximation is adopted, and 4, when the full density gradient contributions are taken into consideration. A satisfactory agreement is obtained between experimental and calculated surface tensions. Extension of the approach to mixtures is examined along with the associated problems for the numerical calculations of the interfacial profiles. A new equation is derived for the chemical potentials in the interfacial region, which facilitates very much the calculation of the composition profiles across the interface.

    9. The influence of a compatibilizer on the thermal and dynamic mechanical properties of PEEK/carbon nanotube composites.

      PubMed

      Díez-Pascual, A M; Naffakh, M; Gómez, M A; Marco, C; Ellis, G; González-Domínguez, J M; Ansón, A; Martínez, M T; Martínez-Rubi, Y; Simard, B; Ashrafi, B

      2009-08-05

      The effect of polyetherimide (PEI) as a compatibilizing agent on the morphology, thermal, electrical and dynamic mechanical properties of poly(ether ether ketone) (PEEK)/single-walled carbon nanotube (SWCNT) nanocomposites, has been investigated for different CNT loadings. After a pre-processing step based on ball milling and pre-mixing under mechanical treatment in ethanol, the samples were prepared by melt extrusion. A more homogeneous distribution of the CNTs throughout the matrix is found for composites containing PEI, as revealed by scanning electron microscopy. Thermogravimetric analysis demonstrates an increase in the matrix degradation temperatures under dry air and nitrogen atmospheres with the addition of SWCNTs; the level of thermal stability of these nanocomposites is maintained when PEI is incorporated. Both differential scanning calorimetry and synchrotron x-ray scattering studies indicate a slight decrease in the crystallization temperatures of the compatibilized samples, and suggest the existence of reorganization phenomena during the heating, which are favoured in the composites incorporating the compatibilizer, due to their smaller crystal size. Dynamic mechanical studies show an increase in the glass transition temperature of the nanocomposites upon the addition of PEI. Furthermore, the presence of PEI causes an enhancement in the storage modulus, and hence in the rigidity of these systems, attributed to an improved interfacial adhesion between the reinforcement and the matrix. The electrical and thermal conductivities of these composites decrease with the incorporation of PEI. Overall, the compatibilized samples exhibit improved properties and are promising for their use in industrial applications.

    10. Dynamic properties of cationic diacyl-glycerol-arginine-based surfactant/phospholipid mixtures at the air/water interface.

      PubMed

      Lozano, Neus; Pinazo, Aurora; Pérez, Lourdes; Pons, Ramon

      2010-02-16

      In this Article, we study the binary surface interactions of 1,2-dimyristoyl-rac-glycero-3-O-(N(alpha)-acetyl-L-arginine) hydrochloride (1414RAc) with 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC) on 0.1 M sodium chloride solutions. 1414RAc is a novel monocationic surfactant that has potential applications as an antimicrobial agent, is biodegradable, and shows a toxicity activity smaller than that of other commercial cationic surfactants. DPPC phospholipid was used as a model membrane component. The dynamic surface tension of 1414RAc/DPPC aqueous dispersions injected into the saline subphase was followed by tensiometry. The layer formation for the mixtures is always accelerated with respect to DPPC, and surprisingly, the surface tension reduction is faster and reaches lower surface tension values at surfactant concentration below its critical micellar concentration (cmc). Interfacial dilational rheology properties of mixed films spread on the air/water interface were determined by the dynamic oscillation method using a Langmuir trough. The effect of surfactant mole fraction on the rheological parameters of 1414RAc/DPPC mixed monolayers was studied at a relative amplitude of area deformation of 5% and a frequency of 50 mHz. The monolayer viscoelasticity shows a nonideal mixing behavior with predominance of the surfactant properties. This nonideal behavior has been attributed to the prevalence of electrostatic interactions.

    11. Relating Dynamic Properties to Atomic Structure in Metallic Glasses

      SciTech Connect

      Sheng, H.W.; Ma, E.; Kramer, Matthew J.

      2012-07-18

      Atomic packing in metallic glasses is not completely random but displays various degrees of structural ordering. While it is believed that local structures profoundly affect the properties of glasses, a fundamental understanding of the structure–property relationship has been lacking. In this article, we provide a microscopic picture to uncover the intricate interplay between structural defects and dynamic properties of metallic glasses, from the perspective of computational modeling. Computational methodologies for such realistic modeling are introduced. Exploiting the concept of quasi-equivalent cluster packing, we quantify the structural ordering of a prototype metallic glass during its formation process, with a new focus on geometric measures of subatomic “voids.” Atomic sites connected with the voids are found to be crucial in terms of understanding the dynamic, including vibrational and atomic transport, properties. Normal mode analysis is performed to reveal the structural origin of the anomalous boson peak (BP) in the vibration spectrum of the glass, and its correlation with atomic packing cavities. Through transition-state search on the energy landscape of the system, such structural disorder is found to be a facilitating factor for atomic diffusion, with diffusion energy barriers and diffusion pathways significantly varying with the degree of structural relaxation/ordering. The implications of structural defects for the mechanical properties of metallic glasses are also discussed.

    12. Interfacial chemistry and structure in ceramic composites

      SciTech Connect

      Jones, R.H.; Saenz, N.T.; Schilling, C.H.

      1990-09-01

      The interfacial chemistry and structure of ceramic matrix composites (CMCs) play a major role in the properties of these materials. Fiber-matrix interfaces chemistries are vitally important in the fracture strength, fracture toughness, and fracture resistance of ceramic composites because they influence fiber loading and fiber pullout. Elevated-temperature properties are also linked to the interfacial characteristics through the chemical stability of the interface in corrosive environments and the creep/pullout behavior of the interface. Physical properties such as electrical and thermal conductivity are also dependent on the interface. Fiber-matrix interfaces containing a 1-{mu}m-thick multilayered interface with amorphous and graphitic C to a 1-nm-thick SiO{sub 2} layer can result from sintering operations for some composite systems. Fibers coated with C, BN, C/BC/BN, and Si are also used to produce controlled interface chemistries and structures. Growth interfaces within the matrix resulting from processing of CMCs can also be crucial to the behavior of these materials. Evaluation of the interfacial chemistry and structure of CMCs requires the use of a variety of analytical tools, including optical microscopy, scanning electron microscopy, Auger electron spectroscopy, and transmission electron microscopy coupled with energy dispersive x-ray analysis. A review of the interfacial chemistry and structure of SiC whisker- and fiber-reinforced Si{sub 3}N{sub 4} and SiC/SiC materials is presented. Where possible, correlations with fracture properties and high-temperature stability are made. 94 refs., 10 figs.

    13. Intrinsic interfacial phenomena in manganite heterostructures.

      PubMed

      Vaz, C A F; Walker, F J; Ahn, C H; Ismail-Beigi, S

      2015-04-01

      We review recent advances in our understanding of interfacial phenomena that emerge when dissimilar materials are brought together at atomically sharp and coherent interfaces. In particular, we focus on phenomena that are intrinsic to the interface and review recent work carried out on perovskite manganites interfaces, a class of complex oxides whose rich electronic properties have proven to be a useful playground for the discovery and prediction of novel phenomena.

    14. Material characterization of the encapsulation of an ultrasound contrast microbubble and its subharmonic response: Strain-softening interfacial elasticity model

      PubMed Central

      Paul, Shirshendu; Katiyar, Amit; Sarkar, Kausik; Chatterjee, Dhiman; Shi, William T.; Forsberg, Flemming

      2010-01-01

      Two nonlinear interfacial elasticity models—interfacial elasticity decreasing linearly and exponentially with area fraction—are developed for the encapsulation of contrast microbubbles. The strain softening (decreasing elasticity) results from the decreasing association between the constitutive molecules of the encapsulation. The models are used to find the characteristic properties (surface tension, interfacial elasticity, interfacial viscosity and nonlinear elasticity parameters) for a commercial contrast agent. Properties are found using the ultrasound attenuation measured through a suspension of contrast agent. Dynamics of the resulting models are simulated, compared with other existing models and discussed. Imposing non-negativity on the effective surface tension (the encapsulation experiences no net compressive stress) shows “compression-only” behavior. The exponential and the quadratic (linearly varying elasticity) models result in similar behaviors. The validity of the models is investigated by comparing their predictions of the scattered nonlinear response for the contrast agent at higher excitations against experimental measurement. All models predict well the scattered fundamental response. The nonlinear strain softening included in the proposed elastic models of the encapsulation improves their ability to predict subharmonic response. They predict the threshold excitation for the initiation of subharmonic response and its subsequent saturation. PMID:20550283

    15. Ab initio electronic and lattice dynamical properties of cerium dihydride

      NASA Astrophysics Data System (ADS)

      Gurel, Tanju; Eryigit, Resul

      2007-03-01

      The rare-earth metal hydrides are interesting systems because of the dramatic structural and electronic changes due to the hydrogen absorption and desorption. Among them, cerium dihydride (CeH2) is one of the less studied rare-earth metal-hydride. To have a better understanding, we have performed an ab initio study of electronic and lattice dynamical properties of CeH2 by using pseudopotential density functional theory within local density approximation (LDA) and a plane-wave basis. Electronic band structure of CeH2 have been obtained within LDA and as well as GW approximation. Lattice dynamical properties are calculated using density functional perturbation theory. The phonon spectrum is found to contain a set of high-frequency (˜ 850-1000 cm-1) optical bands, mostly hydrogen related, and low frequency cerium related acoustic modes climbing to 160 cm^ -1 at the zone boundary.

    16. Static and dynamic fatigue properties of carbon ligament prosthesis.

      PubMed

      Błazewicz, S; Wajler, C; Chłopek, J

      1996-10-01

      The aim of the present paper was to characterize the static and dynamic mechanical properties of carbon braids used in medicine as prostheses of ligaments and tendons. A computing system (PC software) was used to register and analyze the data of mechanical tests. Tensile static tests (creep testing) were utilized to determine the failure-free value of static force. Fatigue dynamic properties of carbon braids in tensile-tensile cyclic tests including the effect of simulated body conditions were analyzed. The braids were immersed in isotonic solution at 37 degrees C. Fatigue life was markedly lowered in air in comparison with simulated body conditions. For a given value of maximum cyclic force, decreasing the minimum/maximum force ratio decreased the number of cycles to failure. The mechanical approach of fatigue behavior based on approximately maximum fatigue force and number of cycles to failure by analytical expression was given. Energy dissipation due to the hysteresis loop was considered.

    17. Influence of surfactants on diesel water shedding properties

      SciTech Connect

      McCarthy, K.J.; O`Brien, T.J.; Weers, J.J.

      1994-10-01

      The properties of emulsions formed when water contacts low sulfur diesel fuel supplemented with indigenous surfactants or chemical additives were studied. Small amounts of the additives were found to have dramatic effects on the stabilization or breaking of the emulsions formed during ASTM D-1094 testing. Dynamic interfacial tension measurements were also recorded to determine the influence of the surfactants on the interfacial film surrounding the water droplets in the emulsions. The results of both the ASTM test and the interfacial tension measurements were compared. 18 refs., 19 figs.

    18. Graph Theoretic Foundations of Multibody Dynamics Part I: Structural Properties

      PubMed Central

      Jain, Abhinandan

      2011-01-01

      This is the first part of two papers that use concepts from graph theory to obtain a deeper understanding of the mathematical foundations of multibody dynamics. The key contribution is the development of a unifying framework that shows that key analytical results and computational algorithms in multibody dynamics are a direct consequence of structural properties and require minimal assumptions about the specific natur