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Sample records for fluid bilayer structure

  1. Structure of lipid bilayers

    PubMed Central

    Nagle, John F.; Tristram-Nagle, Stephanie

    2009-01-01

    The quantitative experimental uncertainty in the structure of fully hydrated, biologically relevant, fluid (Lα) phase lipid bilayers has been too large to provide a firm base for applications or for comparison with simulations. Many structural methods are reviewed including modern liquid crystallography of lipid bilayers that deals with the fully developed undulation fluctuations that occur in the Lα phase. These fluctuations degrade the higher order diffraction data in a way that, if unrecognized, leads to erroneous conclusions regarding bilayer structure. Diffraction measurements at high instrumental resolution provide a measure of these fluctuations. In addition to providing better structural determination, this opens a new window on interactions between bilayers, so the experimental determination of interbilayer interaction parameters is reviewed briefly. We introduce a new structural correction based on fluctuations that has not been included in any previous studies. Updated measurements, such as for the area compressibility modulus, are used to provide adjustments to many of the literature values of structural quantities. Since the gel (Lβ′) phase is valuable as a stepping stone for obtaining fluid phase results, a brief review is given of the lower temperature phases. The uncertainty in structural results for lipid bilayers is being reduced and best current values are provided for bilayers of five lipids. PMID:11063882

  2. Fluid bilayer structure determination: Joint refinement in composition space using X-ray and neutron diffraction data

    SciTech Connect

    White, S.H.; Wiener, M.C.

    1994-12-31

    Experimentally-determined structural models of fluid lipid bilayers are essential for verifying molecular dynamics simulations of bilayers and for understanding the structural consequences of peptide interactions. The extreme thermal motion of bilayers precludes the possibility of atomic-level structural models. Defining {open_quote}the structure{close_quote} of a bilayer as the time-averaged transbilayer distribution of the water and the principal lipid structural groups such as the carbonyls and double-bonds (quasimolecular fragments), one can represent the bilayer structure as a sum of Gaussian functions referred to collectively as the quasimolecular structure. One method of determining the structure is by neutron diffraction combined with exhaustive specific deuteration. This method is impractical because of the expense of the chemical syntheses and the limited amount of neutron beam time currently available. We have therefore developed the composition space refinement method for combining X-ray and minimal neutron diffraction data to arrive at remarkably detailed and accurate structures of fluid bilayers. The composition space representation of the bilayer describes the probability of occupancy per unit length across the width of the bilayer of each quasimolecular component and permits the joint refinement of X-ray and neutron lamellar diffraction data by means of a single quasimolecular structure that is fitted simultaneously to both data sets. Scaling of each component by the appropriate neutron or X-ray scattering length maps the composition-space profile to the appropriate scattering length space for comparison to experimental data. The difficulty with the method is that fluid bilayer structures are generally only marginally determined by the experimental data. This means that the space of possible solutions must be extensively explored in conjunction with a thorough analysis of errors.

  3. Structure and interactions of fluid phospholipid bilayers measured by high-resolution X-ray scattering

    NASA Astrophysics Data System (ADS)

    Petrache, Horia Iosif

    The topic of this work is the biologically relevant fluid phase of phosphatidylcholine lipid bilayers. A first goal is the determination of the average bilayer structure using low-angle X-ray scattering from multilamellar lipid vesicles (MLVs). The MLVs are smectic liquid crystals, for which interbilayer correlations decay algebraically. Consequently, the smectic Bragg peaks have power low tails, with the exponent related to the bilayer fluctuations. The analysis of such peaks requires good instrumental resolution and a sophisticated (and equally good) scattering theory. The high resolution is achieved at the F3 station at CHESS. The scattering theory is an improved version of the modified Caillé theory being developed in our laboratory. Data fitting gives the three pieces of information carried by the scattering peaks: position, amplitude, and power-law exponent. The position and the amplitude (form factor) are used to determine the bilayer structure. The power-law exponent is converted into mean square fluctuations in the interbilayer water spacing. This opens a new window on interbilayer interactions which is the second goal of this work. The fundamental issue of interbilayer interactions is addressed both experimentally and theoretically. We obtain the interbilayer water spacing fluctuation σ, as well as the traditional osmotic pressure P, both as functions of the lamellar repeat spacing D and the aqueous separation a. We show theoretically how to obtain the functional form of the fluctuational free energy from the a data, which is then determined to within a factor that depends upon the bending modulus, Kc. The resulting functional form determined from experimental data has an exponential decay rather than the power law decay that applies for hard confinement in the large a regime, thereby showing that a theory of soft confinement is necessary. The existing theory of soft confinement predicts an exponential decay, but with a smaller decay length λfl than we

  4. Nanometric Gap Structure with a Fluid Lipid Bilayer for the Selective Transport and Detection of Biological Molecules.

    PubMed

    Ando, Koji; Tanabe, Masashi; Morigaki, Kenichi

    2016-08-01

    The biological membrane is a natural biosensing platform that can detect specific molecules with extremely high sensitivity. We developed a biosensing methodology by combining a model biological membrane and a nanometer-sized gap structure on a glass substrate. The model membrane comprised lithographically patterned polymeric and fluid lipid bilayers. The polymeric bilayer was bonded to a poly(dimethylsiloxane) (PDMS) sheet by using an adhesion layer with a defined thickness (lipid vesicles). Extruded lipid vesicles having a biotin moiety on the surface were used as the adhesion layer in conjunction with the biotin-streptavidin linkage. A gap structure was formed between the fluid bilayer and PDMS (nanogap junction). The thickness of the gap structure was several tens of nanometers, as determined by the thickness of the adhesion layer. The nanogap junction acted as a sensitive biosensing platform. From a mixture of proteins (cholera toxin and albumin), the target protein (cholera toxin) was selectively transported into the gap by the specific binding to a glycolipid (GM1) in the fluid bilayer and lateral diffusion. The target protein molecules were then detected with an elevated signal-to-noise ratio due to the reduced background noise in the nanometric gap. The combination of selective transport and reduced background noise drastically enhanced the sensitivity toward the target protein. The nanogap junction should have broad biomedical applications by realizing highly selective and sensitive biosensing in samples having diverse coexisting molecules. PMID:27427950

  5. Fusion and fission of fluid amphiphilic bilayers.

    PubMed

    Gotter, Martin; Strey, Reinhard; Olsson, Ulf; Wennerström, Håkan

    2005-01-01

    The system water-oil (n-decane)-nonionic surfactant (C12E5) forms bilayer phases in a large concentration region, but, for a given oil-to-surfactant ratio, only in a narrow temperature range. In addition to the anisotropic lamellar phase (Lalpha) there is also, at slightly higher temperature, a sponge or L3-phase where the bilayers build up an isotropic structure extending macroscopically in three dimensions. In this phase the bilayer mid-surface has a mean curvature close to zero and a negative Euler characteristic. In this paper we study how the bilayers in the lamellar and the sponge phase respond dynamically to sudden temperature changes. The monolayer spontaneous curvature depends sensitively on temperature and a change of temperature thus provides a driving force for a change in bilayer topology. The equilibration therefore involves kinetic steps of fusion/fission of bilayers. Such dynamic processes have previously been monitored by temperature jump experiments using light scattering in the sponge phase. These experiments revealed an extraordinarily strong dependence of the relaxation time on the bilayer volume fraction phi. At phi < 0.1 the relaxation times are so slow that experiments using deuterium nuclear magnetic resonance (2H-NMR) appear feasible. We here report on the first experiments concerned with the dynamics of the macroscopic phase transition sponge-lamellae by 2H-NMR. We find that the sponge-to-lamellae transition occurs through a nucleation process followed by domain growth involving bilayer fission at domain boundaries. In contrast, the lamellae-to-sponge transformation apparently occurs through a succession of uncorrelated bilayer fusion events. PMID:15715316

  6. Micropatterned composite membranes of polymerized and fluid lipid bilayers.

    PubMed

    Morigaki, Kenichi; Kiyosue, Kazuyuki; Taguchi, Takahisa

    2004-08-31

    Micropatterned composite membranes of polymerized and fluid lipid bilayers were constructed on solid substrates. Lithographic photopolymerization of a diacetylene-containing phospholipid, 1,2-bis(10,12-tricosadiynoyl)-sn-glycero-3-phosphocholine (DiynePC), and subsequent removal of nonreacted monomers by a detergent solution (0.1 M sodium dodecyl sulfate (SDS)) yielded a patterned polymeric bilayer matrix on the substrate. Fluid lipid bilayers of phosphatidylcholine from egg yolk (egg-PC) were incorporated into the lipid-free wells surrounded by the polymeric bilayers through the process of fusion and reorganization of suspended small unilamellar vesicles. Spatial distribution of the fluid bilayers in the patterned bilayer depended on the degree of photopolymerization that in turn could be modulated by varying the applied UV irradiation dose. The polymeric bilayer domains blocked lateral diffusion of the fluid lipid bilayers and confined them in the defined areas (corrals), if the polymerization was conducted with a sufficiently large UV dose. On the other hand, lipid molecules of the fluid bilayers penetrated into the polymeric bilayer domains, if the UV dose was relatively small. A direct correlation was observed between the applied UV dose and the lateral diffusion coefficient of fluorescent marker molecules in the fluid bilayers embedded within the polymeric bilayer domains. Artificial control of lateral diffusion by polymeric bilayers may lead to the creation of complex and versatile biomimetic model membrane arrays. PMID:15323525

  7. Approaches toward functional fluid supported lipid bilayers

    NASA Astrophysics Data System (ADS)

    Weng, Kevin Chun-I.

    Planar supported lipid bilayers (PSLBs) have attracted immense interest for their properties as model cell membranes and for potential applications in biosensors and lab-on-a-chip devices. Our study covers three aspects of the construction, characterization, and application of functional PSLBs. First, a combination of micro-fabrication, the Langmuir-Blodgett (LB) technique, and fusion of extruded small unilamellar vesicle (E-SUVs) in sequence was used to create polymer-cushioned PSLBs in a microarray format. Random lipo-glycocopolymer mixed with L-alpha-phosphatidylcholine (egg PC) was compressed at the air-water interface and transferred onto the photoresist-patterned substrate by the LB technique to achieve spatially directed deposition. Construction of planar bilayers in an aqueous environment was subsequently completed by vesicle fusion. Epifluorescence microscopy, fluorescence recovery after photobleaching (FRAP), and electrophoresis-relaxation were employed to examine the resulting patterns as well as to verify the two-dimensional mobility of the supported membrane systems. This approach could possibly provide a useful route to create functional arrays of polymer-supported lipid bilayers. Second, we report the formation of fluid planar biomembranes on hydrophilic silica aerogels and xerogels. When the aerogel/xerogel was pre-hydrated and then allowed to incubate in egg PC E-SUV solution, lipid bilayers were formed due to the favorable interaction of vesicles with the hydroxyl-abundant silica surface. FRAP was used to determine the lateral diffusivity of membranes on aerogels. Quartz crystal microbalance with dissipation monitoring (QCM-D) was used to monitor the kinetics of the irreversible adsorption and fusion of vesicles into bilayers on xerogel thin films. Finally, we compared the formation of PSLBs with and without incorporation of monosialoganglioside GM1 (GM1) as the antigen for in situ antibody binding. Quantifiable differences were observed in the

  8. Micropatterned fluid lipid bilayer arrays created using a continuous flow microspotter.

    PubMed

    Smith, Kathryn A; Gale, Bruce K; Conboy, John C

    2008-11-01

    We have developed a new method for creating micropatterned lipid bilayer arrays (MLBAs) using a 3D microfluidic system. An array of fluid lipid membranes was patterned onto a glass substrate using a Continuous Flow Microspotter. Fluorescence microscopy experiments were used to verify the formation of a bilayer structure on the glass substrate. Fluorescence recovery after photobleaching experiments demonstrated the bilayers' fluidity was maintained while being individually corralled on the substrate. The reproducibility of bilayer formation within an array was demonstrated by the linear response of membrane fluorescence versus mol % rhodamine functionalized lipids incorporated into the vesicles prior to fusion to the surface. The highly customizable nature of the MLBAs was demonstrated utilizing three different fluorescently labeled lipids to generate a multiple component lipid array. Finally, the cholera toxin B/ganglioside GM 1, antidinitrophenyl (DNP) antibody/DNP, and NeutrAvidin/biotin protein-ligand systems were used to model multiple protein-ligand binding on the MLBAs. The multicomponent patterned bilayers were functionalized with GM 1, DNP, and biotin lipids, and binding curves was generated by recording surface fluorescence versus increasing concentration of membrane bound ligands. PMID:18841940

  9. Micropatterned Fluid Lipid Bilayer Arrays Created Using a Continuous Flow Microspotter

    PubMed Central

    Smith, Kathryn A.; Gale, Bruce K.; Conboy, John C.

    2010-01-01

    We have developed a new method for creating micropatterned lipid bilayer arrays (MLBAs) using a 3D microfluidic system. An array of fluid lipid membranes was patterned onto a glass substrate using a Continuous Flow Microspotter™ (CFM). Fluorescence microscopy experiments were used to verify the formation of a bilayer structure on the glass substrate. Fluorescence recovery after photobleaching (FRAP) experiments demonstrated the bilayers fluidity was maintained while being individually corralled on the substrate. The reproducibility of bilayer formation within an array was demonstrated by the linear response of membrane fluorescence versus mol % rhodamine functionalized lipids incorporated into the vesicles prior to fusion to the surface. The highly customizable nature of the MLBAs was demonstrated utilizing three different fluorescently labeled lipids to generate a multiple component lipid array. Finally, the cholera toxin B (CTB)/ganglioside GM1, anti-dinitrophenyl (DNP) antibody/DNP and NeutrAvidin/biotin protein-ligand systems were used to model multiple protein-ligand binding on the MLBAs. The multi-component patterned bilayers were functionalized with GM1, DNP and biotin lipids and binding curves was generated by recording surface fluorescence versus increasing concentration of membrane bound ligands. PMID:18841940

  10. Fluid Phase Lipid Areas and Bilayer Thicknesses of Commonly Used Phosphatidylcholines as a Function of Temperature

    SciTech Connect

    Kucerka, Norbert; Nieh, Mu-Ping; Katsaras, John

    2011-01-01

    The structural parameters of fluid phase bilayers composed of phosphatidylcholines with fully saturated, mixed, and branched fatty acid chains, at several temperatures, have been determined by simultaneously analyzing small-angle neutron and X-ray scattering data. Bilayer parameters, such as area per lipid and overall bilayer thickness have been obtained in conjunction with intrabilayer structural parameters (e.g. hydrocarbon region thickness). The results have allowed us to assess the effect of temperature and hydrocarbon chain composition on bilayer structure. For example, we found that for all lipids there is, not surprisingly, an increase in fatty acid chain trans-gauche isomerization with increasing temperature. Moreover, this increase in trans-gauche isomerization scales with fatty acid chain length in mixed chain lipids. However, in the case of lipids with saturated fatty acid chains, trans-gauche isomerization is increasingly tempered by attractive chain-chain van der Waals interactions with increasing chain length. Finally, our results confirm a strong dependence of lipid chain dynamics as a function of double bond position along fatty acid chains.

  11. Polymer bilayer structure via inkjet printing

    NASA Astrophysics Data System (ADS)

    Xia, Yajun; Friend, Richard H.

    2006-04-01

    We report the formation of a polymer bilayer structure by inkjet printing poly(9,9'-dioctylfluorene-co-benzothiadiazole) (F8BT) from p-xylene solution onto a poly(9,9-dioctylfluorene-co-N-(4-butylphenyl)diphenylamine (TFB) thin film. Despite the compatibility of both polymers with the same organic solvent, a TFB layer under the later-deposited F8BT was directly observed through fluorescence microscopy. Micro-Raman spectroscopy reveals that this bottom layer is ˜10nm thick for a film made by inkjet printing F8BT onto a TFB film of ˜20nm thickness. The bilayer structure leads to enhanced efficiency for light-emitting diodes in comparison with devices made from spin-coated TFB:F8BT blend films.

  12. Efficient tunable generic model for self-assembling fluid bilayer membranes

    NASA Astrophysics Data System (ADS)

    Deserno, Markus

    2005-03-01

    We present a new model for the simulation of generic lipid bilayers in the mesoscopic regime (between a few nanometers and many tens of nanometers), which is very robust, versatile, and extremely efficient, since it avoids the need for an embedding solvent. Based entirely on simple pair potentials, it features a wide region of unassisted self assembly into fluid bilayers without the need for careful parameter tuning. The resulting membranes display the correct continuum elastic behavior with bending constants in the experimentally relevant range. It can be readily used to study events like bilayer fusion, bilayer melting, lipid mixtures, rafts, and protein-bilayer interactions.

  13. Relaxation dynamics of two-component fluid bilayer membranes.

    PubMed

    Okamoto, Ryuichi; Kanemori, Yuichi; Komura, Shigeyuki; Fournier, Jean-Baptiste

    2016-05-01

    We theoretically investigate the relaxation dynamics of a nearly flat binary lipid bilayer membrane by taking into account the membrane tension, hydrodynamics of the surrounding fluid, inter-monolayer friction and mutual diffusion. Mutual diffusion is the collective irreversible process that leads to homogenization of the density difference between the two lipid species. We find that two relaxation modes associated with the mutual diffusion appear in addition to the three previously discussed relaxation modes reflecting the bending and compression of the membrane. Because of the symmetry, only one of the two diffusive modes is coupled to the bending mode. The two diffusive modes are much slower than the bending and compression modes in the entire realistic wave number range. This means that the long time relaxation behavior is dominated by the mutual diffusion in binary membranes. The two diffusive modes become even slower in the vicinity of the unstable region towards phase separation, while the other modes are almost unchanged. In short time scales, on the other hand, the lipid composition heterogeneity induces in-plane compression and bending of the bilayer. PMID:27145960

  14. Electronic structure theory of weakly interacting bilayers

    NASA Astrophysics Data System (ADS)

    Fang, Shiang; Kaxiras, Efthimios

    2016-06-01

    We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states. These transferable interlayer coupling models can be applied to investigate the physics of bilayers with arbitrary translations and twists. The functional form, in addition to the dependence on the distance, includes the angular dependence that results from higher angular momentum components in the Wannier pz orbitals. We demonstrate the capabilities of the method by applying it to a rotated graphene bilayer, which produces the analytically predicted renormalization of the Fermi velocity, Van Hove singularities in the density of states, and moiré pattern of the electronic localization at small twist angles. We further extend the theory to obtain the effective couplings by integrating out neighboring layers. This approach is instrumental for the design of van der Walls heterostructures with desirable electronic features and transport properties and for the derivation of low-energy theories for graphene stacks, including proximity effects from other layers.

  15. Evidence for superlattice arrangements in fluid phosphatidylcholine/phosphatidylethanolamine bilayers.

    PubMed Central

    Cheng, K H; Ruonala, M; Virtanen, J; Somerharju, P

    1997-01-01

    Recently, evidence for cholesterol and phosphatidylcholine (PC) molecules to adapt superlattice arrangements in fluid lipid bilayers has been presented. Whether superlattice arrangements exist in other biologically relevant lipid membranes, such as phosphatidylethanolamine (PE)/PC, is still speculative. In this study, we have examined the physical properties of fluid 1-palmitoyl-2-oleoyl-PC (POPC) and 1-palmitoyl-2-oleoyl-PE (POPE) binary mixtures as a function of the POPE mole fraction (X(PE)) using fluorescence and Fourier transform infrared spectroscopy. At 30 degrees C, i.e., above the Tm of POPE and POPC, deviations, or dips, as well as local data scattering in the excimer-to-monomer fluorescence intensity ratio of intramolecular excimer forming dipyrenylphosphatidylcholine probe in POPE/POPC mixtures were detected at X(PE) approximately 0.04, 0.11, 0.16, 0.26, 0.33, 0.51, 0.66, 0.75, 0.82, 0.91, and 0.94. The above critical values of X(PE) coincide (within +/-0.03) with the critical mole fractions X(HX,PE) or X(R,PE) predicted by a headgroup superlattice model, which assumes that the lipid headgroups form hexagonal or rectangular superlattice, respectively, in the bilayer. Other spectroscopic data, generalized polarization of Laurdan and infrared carbonyl and phosphate stretching frequency, were also collected. Similar agreements between some of the observed critical values of X(PE) from these data and the X(HX,PE) or X(R,PE) values were also found. However, all techniques yielded critical values of X(PE) (e.g., 0.42 and 0.58) that cannot be explained by the present headgroup superlattice model. The effective cross-sectional area of the PE headgroup is smaller than that of the acyl chains. Hence, the relief of "packing frustration" of PE in the presence of PC (larger headgroup than PE) may be one of the major mechanisms in driving the PE and PC components to superlattice-like lateral distributions in the bilayer. We propose that headgroup superlattices may

  16. Investigating the Structure of Multicomponent Gel-Phase Lipid Bilayers.

    PubMed

    Hartkamp, Remco; Moore, Timothy C; Iacovella, Christopher R; Thompson, Michael A; Bulsara, Pallav A; Moore, David J; McCabe, Clare

    2016-08-23

    Single- and multicomponent lipid bilayers of 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC), 1,2-distearoyl-sn-glycero-3-phosphatidylcholine (DSPC), isostearyl isostearate, and heptadecanoyl heptadecanoate in the gel phase are studied via molecular dynamics simulations. It is shown that the structural properties of multicomponent bilayers can deviate strongly from the structures of their single-component counterparts. Specifically, the lipid mixtures are shown to adopt a compact packing by offsetting the positioning depths at which different lipid species are located in the bilayer. This packing mechanism affects the area per lipid, the bilayer height, and the chain tilt angles and has important consequences for other bilayer properties, such as interfacial hydrogen bonding and bilayer permeability. In particular, the simulations suggest that bilayers containing isostearyl isostearate or heptadecanoyl heptadecanoate are less permeable than pure 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine or DSPC bilayers. Furthermore, hydrogen-bond analysis shows that the residence times of lipid-water hydrogen bonds depend strongly on the bilayer composition, with longer residence times for bilayers that have a higher DSPC content. The findings illustrate and explain the fundamental differences between the properties of single- and multicomponent bilayers. PMID:27558724

  17. Acyl chain composition and coexisting fluid phases in lipid bilayers

    NASA Astrophysics Data System (ADS)

    Gu, Yongwen; Bradley, Miranda; Mitchell, Drake

    2011-10-01

    At room temperature phospholipid bilayers enriched in sphingolipids and cholesterol may form a solid phase as well as two coexisting fluid phases. These are the standard fluid phase, or the liquid-disordered phase, ld, and the liquid-ordered phase, lo, which is commonly associated with lipid rafts. Ternary mixtures of palmitoyl-oleoyl-phosphocholine (POPC; 16:0,18:1 PC), sphingomyelin (SPM), and cholesterol (Chol) form coexisting lo, ld and solid phases over a wide range of molar ratios. We are examining the ability of two fluorescent probes to detect these 2 phases: NBD linked to di-16:0 PE which partitions strongly into the lo phase and NBD linked to di-18:1 PE which partitions strongly into the ld phase. We are also examining the effect of the highly polyunsaturated phospholipid stearoyl-docosahexanoyl-phosphocholine (SDPC; 18:0, 22:6 PC) on the ternary phase diagram of POPC/SPM/Chol with particular focus on the functionally important lo/ld coexistence region. We report on the fluorescence lifetime and anisotropy decay dynamics of these two fluorescent probes.

  18. The effect of temperature on supported dipalmitoylphosphatidylcholine (DPPC) bilayers: structure and lubrication performance.

    PubMed

    Wang, Min; Zander, Thomas; Liu, Xiaoyan; Liu, Chao; Raj, Akanksha; Wieland, D C Florian; Garamus, Vasil M; Willumeit-Römer, Regine; Claesson, Per Martin; Dėdinaitė, Andra

    2015-05-01

    Phospholipids fulfill an important role in joint lubrication. They, together with hyaluronan and glycoproteins, are the biolubricants that sustain low friction between cartilage surfaces bathed in synovial fluid. In this work we have investigated how the friction force and load bearing capacity of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) bilayers on silica surfaces are affected by temperature, covering the temperature range 25-52°C. Friction forces have been determined utilizing the AFM colloidal probe technique, which showed that DPPC bilayers are able to provide low friction forces over the whole temperature interval. However, the load bearing capacity is improved at higher temperatures. We interpret this finding as being a consequence of lower rigidity and higher self-healing capacity of the DPPC bilayer in the liquid disordered state compared to the gel state. The corresponding structure of solid supported DPPC bilayers at the silica-liquid interface has been followed using X-ray reflectivity measurements, which suggests that the DPPC bilayer is in the gel phase at 25°C and 39°C and in the liquid disordered state at 55°C. Well-defined bilayer structures were observed for both phases. The deposited DPPC bilayers were also imaged using AFM PeakForce Tapping mode, and these measurements indicated a less homogeneous layer at temperatures below 37°C. PMID:25596372

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

    SciTech Connect

    Pan, Jianjun; Cheng, Xiaolin; Monticelli, Luca; Heberle, Frederick A; Kucerka, Norbert; Tieleman, D. Peter; Katsaras, John

    2014-01-01

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

  20. Electric polarizability of lipid bilayers: The influence of the structure

    NASA Astrophysics Data System (ADS)

    Soussi, J.; Chalopin, Y.

    2015-10-01

    We have calculated the electric polarizability of two types of lipid bilayers, formed by 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and 1-palmitoyl-2- oleoyl-sn-glycero-3-phosphocholine (POPC) lipids. We demonstrate that despite the very similar chemical structures, the bilayers exhibit dramatically different terahertz infrared (IR) properties. We demonstrate that the chemical structure of the lipids influences the morphology of the bilayers, which in turn impacts their IR responses: interestingly, both structures exhibit a non-uniform absorption. For the case of DPPC, the infrared absorption is mostly driven by the hydrophilic heads, whereas for the POPC lipids, the absorption occurs predominately at the hydrophobic tails.

  1. Structural Proton Diffusion along Lipid Bilayers

    PubMed Central

    Serowy, Steffen; Saparov, Sapar M.; Antonenko, Yuri N.; Kozlovsky, Wladas; Hagen, Volker; Pohl, Peter

    2003-01-01

    For H+ transport between protein pumps, lateral diffusion along membrane surfaces represents the most efficient pathway. Along lipid bilayers, we measured a diffusion coefficient of 5.8 × 10−5 cm2 s−1. It is too large to be accounted for by vehicle diffusion, considering proton transport by acid carriers. Such a speed of migration is accomplished only by the Grotthuss mechanism involving the chemical exchange of hydrogen nuclei between hydrogen-bonded water molecules on the membrane surface, and the subsequent reorganization of the hydrogen-bonded network. Reconstitution of H+-binding sites on the membrane surface decreased the velocity of H+ diffusion. In the absence of immobile buffers, structural (Grotthuss) diffusion occurred over a distance of 100 μm as shown by microelectrode aided measurements of the spatial proton distribution in the immediate membrane vicinity and spatially resolved fluorescence measurements of interfacial pH. The efficiency of the anomalously fast lateral diffusion decreased gradually with an increase in mobile buffer concentration suggesting that structural diffusion is physiologically important for distances of ∼10 nm. PMID:12547784

  2. Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata

    PubMed Central

    Lukacova, Viera; Natesan, Senthil; Peng, Ming; Tandlich, Roman; Wang, Zhanbin; Lynch, Sandra; Subramaniam, Rajesh; Balaz, Stefan

    2013-01-01

    The knowledge of drug concentrations in bilayer headgroups, core, and at the interface between them is a prerequisite for quantitative modeling of drug interactions with many membrane-bound transporters, metabolizing enzymes and receptors, which have the binding sites located in the bilayer. This knowledge also helps understand the rates of trans-bilayer transport because balanced interactions of drugs with the bilayer strata lead to high rates, while excessive affinities for any stratum cause a slowdown. Experimental determination of bilayer location is so tedious and costly that the data are only available for some fifty compounds. To extrapolate these valuable results to more compounds at a higher throughput, surrogate phases have been used to obtain correlates of the drug affinities for individual strata. We introduced a novel system, consisting of a diacetyl phosphatidylcholine (DAcPC) solution with the water content of the fluid bilayer as the headgroup surrogate and n-hexadecane (C16) representing the core. The C16/DAcPC partition coefficients were measured for 113 selected compounds, containing structural fragments that are frequently occurring in approved drugs. The data were deconvoluted into the ClogP-based fragment solvation characteristics and processed using a solvatochromic correlation. Increased H-bond donor ability and excess molar refractivity of compounds promote solvation in the DAcPC phase as compared to bulk water, contrary to H-bond acceptor ability, dipolarity/polarizability, and volume. The results show that aromates have more balanced distribution in bilayer strata, and thus faster trans-bilayer transport, than similar alkanes. This observation is in accordance with the frequent occurrence of aromatic rings in approved drugs and with the role of rigidity of drug molecules in promoting intestinal absorption. Bilayer locations, predicted using the C16/DAcPC system, are in excellent agreement with available experimental data, in contrast to

  3. Tethered and Polymer Supported Bilayer Lipid Membranes: Structure and Function

    PubMed Central

    Andersson, Jakob; Köper, Ingo

    2016-01-01

    Solid supported bilayer lipid membranes are model systems to mimic natural cell membranes in order to understand structural and functional properties of such systems. The use of a model system allows for the use of a wide variety of analytical tools including atomic force microscopy, impedance spectroscopy, neutron reflectometry, and surface plasmon resonance spectroscopy. Among the large number of different types of model membranes polymer-supported and tethered lipid bilayers have been shown to be versatile and useful systems. Both systems consist of a lipid bilayer, which is de-coupled from an underlying support by a spacer cushion. Both systems will be reviewed, with an emphasis on the effect that the spacer moiety has on the bilayer properties. PMID:27249006

  4. Tethered and Polymer Supported Bilayer Lipid Membranes: Structure and Function.

    PubMed

    Andersson, Jakob; Köper, Ingo

    2016-01-01

    Solid supported bilayer lipid membranes are model systems to mimic natural cell membranes in order to understand structural and functional properties of such systems. The use of a model system allows for the use of a wide variety of analytical tools including atomic force microscopy, impedance spectroscopy, neutron reflectometry, and surface plasmon resonance spectroscopy. Among the large number of different types of model membranes polymer-supported and tethered lipid bilayers have been shown to be versatile and useful systems. Both systems consist of a lipid bilayer, which is de-coupled from an underlying support by a spacer cushion. Both systems will be reviewed, with an emphasis on the effect that the spacer moiety has on the bilayer properties. PMID:27249006

  5. Structure and Thermotropic phase Behavior of Fluorinated Phospholipid Bilayers: A combined Attenuated Total Reflection FTIR Spectroscopy and Imaging Ellipsometry Study

    PubMed Central

    Schuy, Steffen; Faiss, Simon; Yoder, Nicholas C.; Kalsani, Venkateshwarlu; Kumar, Krishna; Janshoff, Andreas; Vogel, Reiner

    2008-01-01

    Lipid bilayers consisting of lipids with terminally perfluoroalkylated chains have remarkable properties. They exhibit increased stability and phase-separated nanoscale patterns in mixtures with nonfluorinated lipids. In order to understand the bilayer properties that are responsible for this behavior, we have analyzed the structure of solid-supported bilayers composed of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and of a DPPC analogue with 6 terminal perfluorinated methylene units (F6-DPPC). Polarized attenuated total reflection Fourier-transform infrared spectroscopy indicates that for F6-DPPC, the tilt of the lipid acyl chains to the bilayer normal is increased to 39° as compared to 21° for native DPPC, for both lipids in the gel phase. This substantial increase of the tilt angle is responsible for a decrease of the bilayer thickness from 5.4 nm for DPPC to 4.5 nm for F6-DPPC, as revealed by temperature-controlled imaging ellipsometry on microstructured lipid bilayers and solution atomic force microscopy. During the main phase transition from the gel to the fluid phase, both the relative bilayer thickness change and the relative area change are substantially smaller for F6-DPPC than for DPPC. In light of these structural and thermotropic data, we propose a model in which the higher acyl-chain tilt angle in F6-DPPC is the result of a conformational rearrangement to minimize unfavorable fluorocarbon–hydrocarbon interactions in the center of the bilayer due to chain staggering. PMID:18563929

  6. A class of supported membranes: formation of fluid phospholipid bilayers on photonic band gap colloidal crystals.

    PubMed

    Brozell, Adrian M; Muha, Michelle A; Sanii, Babak; Parikh, Atul N

    2006-01-11

    We report the formation of a new class of supported membranes consisting of a fluid phospholipid bilayer coupled directly to a broadly tunable colloidal crystal with a well-defined photonic band gap. For nanoscale colloidal crystals exhibiting a band gap at the optical frequencies, substrate-induced vesicle fusion gives rise to a surface bilayer riding onto the crystal surface. The bilayer is two-dimensionally continuous, spanning multiple beads with lateral mobilities which reflect the coupling between the bilayer topography and the curvature of the supporting colloidal surface. In contrast, the spreading of vesicles on micrometer scale colloidal crystals results in the formation of bilayers wrapping individual colloidal beads. We show that simple UV photolithography of colloidal crystals produces binary patterns of crystal wettabilities, photonic stopbands, and corresponding patterns of lipid mono- and bilayer morphologies. We envisage that these approaches will be exploitable for the development of optical transduction assays and microarrays for many membrane-mediated processes, including transport and receptor-ligand interactions. PMID:16390122

  7. Hydrophobic actuation of a DNA origami bilayer structure.

    PubMed

    List, Jonathan; Weber, Michael; Simmel, Friedrich C

    2014-04-14

    Amphiphilic compounds have a strong tendency to form aggregates in aqueous solutions. It is shown that such aggregation can be utilized to fold cholesterol-modified, single-layered DNA origami structures into sandwich-like bilayer structures, which hide the cholesterol modifications in their interior. The DNA bilayer structures unfold after addition of the surfactant Tween 80, and also in the presence of lipid bilayer membranes, with opening kinetics well described by stretched exponentials. It is also demonstrated that by combination with an appropriate lock and key mechanism, hydrophobic actuation of DNA sandwiches can be made conditional on the presence of an additional molecular input such as a specific DNA sequence. PMID:24616083

  8. Electronic band structure of magnetic bilayer graphene superlattices

    SciTech Connect

    Pham, C. Huy; Nguyen, T. Thuong

    2014-09-28

    Electronic band structure of the bilayer graphene superlattices with δ-function magnetic barriers and zero average magnetic flux is studied within the four-band continuum model, using the transfer matrix method. The periodic magnetic potential effects on the zero-energy touching point between the lowest conduction and the highest valence minibands of pristine bilayer graphene are exactly analyzed. Magnetic potential is shown also to generate the finite-energy touching points between higher minibands at the edges of Brillouin zone. The positions of these points and the related dispersions are determined in the case of symmetric potentials.

  9. The Effects of Polyunsaturated Lipid Components on bilayer Structure

    NASA Astrophysics Data System (ADS)

    Pramudya, Y.; Kiss, A.; Nguyen, Lam T.; Yuan, J.; Hirst, Linda S.

    2007-03-01

    Polyunsaturated fatty acids (PUFAs), such as DHA (Docosahexanoic Acid) and AA (Alphalinoleic Acid) have been the focus of much research attention in recent years, due to their apparent health benefits and effects on cell physiology. They are found in a variety of biological membranes and have been implicated with lipid raft formation and possible function, particularly in the retinal rod cells and the central nervous system. In this work lipid bilayer structure has been investigated in lipid mixtures, incorporating polyunsaturated fatty acid moieties. The structural effects of increasing concentrations of both symmetric and asymmetric PUFA materials on the bilayer structure are investigated via synchrotron x-ray diffraction on solution samples. We observe bilayer spacings to increase with the percentage of unsaturated fatty acid lipid in the membrane, whilst the degree of ordering significantly decreases. In fact above 20% of fatty acid, well defined bilayers are no longer observed to form. Evidence of phase separation can be clearly seen from these x-ray results and in combination with AFM measurements.

  10. Structure and metastability of N-lignocerylgalactosylsphingosine (cerebroside) bilayers.

    PubMed

    Reed, R A; Shipley, G G

    1987-01-26

    Differential scanning calorimetry (DSC) and X-ray diffraction have been used to study hydrated N-lignocerylgalactosylsphingosine (NLGS) bilayers. DSC of fully hydrated NLGS shows an endothermic transition at 69-70 degrees C, immediately followed by an exothermic transition at 72-73 degrees C; further heating shows a high-temperature (Tc = 82 degrees C), high-enthalpy (delta H = 15.3 kcal/mol NLGS) transition. Heating to 75 degrees C, cooling to 20 degrees C and subsequent reheating shows no transitions at 69-73 degrees C; only the high-temperature (82 degrees C), high-enthalpy (15.3 kcal/mol) transition. Two exothermic transitions are observed on cooling; for the upper transition its temperature (about 65 degrees C) and enthalpy (about 6 kcal/mol NLGS) are essentially independent of cooling rate, whereas the lower transition exhibits marked changes in both temperature (30----60 degrees C) and enthalpy (2.2----9.5 kcal/mol NLGS) as the cooling rate decreases from 40 to 0.625 Cdeg/min. On reheating, the enthalpy of the 69-70 degrees C transition is dependent on the previous cooling rate. The DSC data provide clear evidence of conversions between metastable and stable forms. X-ray diffraction data recorded at 26, 75 and 93 degrees C show clearly that NLGS bilayer phases are present at all temperatures. The X-ray diffraction pattern at 75 degrees C shows a bilayer periodicity d = 65.4 A, and a number of sharp reflections in the wide-angle region indicative of a crystalline chain packing mode. This stable bilayer form converts to a liquid-crystal bilayer phase; at 93 degrees C, the bilayer periodicity d = 59.1 A, and a diffuse reflection at 1/4.6 A-1 is observed. The diffraction pattern at 22 degrees C represents a combination of the stable and metastable low-temperature bilayer forms. NLGS exhibits a complex pattern of thermotropic changes related to conversions between metastable (gel), stable (crystalline) and liquid-crystalline bilayer phases. The structure and

  11. Nonequilibrium patterns of cholesterol-rich chemical heterogenieties within single fluid supported phospholipid bilayer membranes.

    PubMed

    Sapuri-Butti, Annapoorna R; Li, Qijuan; Groves, Jay T; Parikh, Atul N

    2006-06-01

    We have developed a simple method to introduce cholesterol- and sphingomyelin-rich chemical heterogeneities into controlled densities and concentrations within predetermined regions of another distinct fluid phospholipid bilayer supported on a solid substrate. A contiguous primary phase--a fluid POPC bilayer displaying a well-defined array of lipid-free voids (e.g., 20-100 microm squares)--was first prepared on a clean glass surface by microcontact printing under water using a poly(dimethylsiloxane) stamp. The aqueous-phase primary bilayer pattern was subsequently incubated with secondary-phase small unilamellar vesicles composed of independent chemical compositions. Backfilling by comparable vesicles resulted in gradual mixing between the primary- and secondary-phase lipids, effacing the pattern. When the secondary vesicles consisted of phase-separating mixtures of cholesterol, sphingomyelin, and a phospholipid (2:1:1 POPC/sphingomyelin/cholesterol or 1:1:1 DOPC/sphingomyelin/cholesterol), well-defined spatial patterns of fluorescence, chemical compositions, and fluidities emerged. We conjecture that these patterns form because of the differences in the equilibration rates of the secondary liquid-ordered and liquid-disordered phases with the primary fluid POPC phase. The pattern stability depended strongly on the ambient-phase temperature, cholesterol concentration, and miscibility contrast between the two phases. When cholesterol concentration in the secondary vesicles was below 20 mol %, secondary intercalants gradually diffused within the primary POPC bilayer phase, ultimately dissolving the pattern in several minutes and presumably forming a new quasi-equilibrated lipid mixture. These phase domain micropatterns retain some properties of biological rafts including detergent resistance and phase mixing induced by selective cholesterol extraction. These patterns enable direct comparisons of cholesterol- and sphingomyelin-rich phase domains and fluid phospholipid

  12. Bilayer structures optimization as antireflective coating for silicon solar cells

    NASA Astrophysics Data System (ADS)

    Zuccon, S.; Zuppella, P.; Corso, A. J.; Pelizzo, M. G.

    2014-10-01

    The optimization of a silicon solar cell involves also the design of a proper antireflective coating (AR). We have considered different bilayer structures. The use of bilayers is oriented to have an antireflective effect on a broader range of wavelengths compared to single film AR. The materials considered include silicon oxide, magnesium fluoride, silicon nitride and titanium oxide. The thickness of each film in each structure has been optimized by theoretical calculations in order to minimize the weighted reflectivity, Rw. This is calculated taking into account the optical reflectivity, the internal quantum efficiency of the silicon solar cell and the solar flux on all the range of wavelengths of interest. Some of these optimized structures have been realized by e-beam vapor deposition as first tests. The improved optical performance of the samples have been verified at the UV-vis-NIR spectrophotometer.

  13. NMR Structures of Membrane Proteins in Phospholipid Bilayers

    PubMed Central

    Radoicic, Jasmina; Lu, George J.; Opella, Stanley J.

    2014-01-01

    Membrane proteins have always presented technical challenges for structural studies because of their requirement for a lipid environment. Multiple approaches exist including X-ray crystallography and electron microscopy that can give significant insights into their structure and function. However, nuclear magnetic resonance (NMR) is unique in that it offers the possibility of determining the structures of unmodified membrane proteins in their native environment of phospholipid bilayers under physiological conditions. Furthermore, NMR enables the characterization of the structure and dynamics of backbone and side chain sites of the proteins alone and in complexes with both small molecules and other biopolymers. The learning curve has been steep for the field as most initial studies were performed under non-native environments using modified proteins until ultimately progress in both techniques and instrumentation led to the possibility of examining unmodified membrane proteins in phospholipid bilayers under physiological conditions. This review aims to provide an overview of the development and application of NMR to membrane proteins. It highlights some of the most significant structural milestones that have been reached by NMR spectroscopy of membrane proteins; especially those accomplished with the proteins in phospholipid bilayer environments where they function. PMID:25032938

  14. Structure and interactive properties of highly fluorinated phospholipid bilayers.

    PubMed Central

    McIntosh, T J; Simon, S A; Vierling, P; Santaella, C; Ravily, V

    1996-01-01

    Because liposomes containing fluoroalkylated phospholipids are being developed for in vivo drug delivery, the structure and interactive properties of several fluoroalkylated glycerophosphocholines (PCs) were investigated by x-ray diffraction/osmotic stress, dipole potential, and hydrophobic ion binding measurements. The lipids included PCs with highly fluorinated tails on both alkyl chains and PCs with one hydrocarbon chain and one fluoroalkylated chain. Electron density profiles showed high electron density peaks in the center of the bilayer corresponding to the fluorine atoms. The height and width of these high density peaks varied systematically, depending on the number of fluorines and their position on the alkyl chains, and on whether the bilayer was in the gel or liquid crystalline phase. Wide-angle diffraction showed that in both gel and liquid crystalline bilayers the distance between adjacent alkyl chains was greater in fluoroalkylated PCs than in analogous hydrocarbon PCs. For interbilayer separations of less than about 8 A, pressure-distance relations for fluoroalkylated PCs were similar to those previously obtained from PC bilayers with hydrocarbon chains. However, for bilayer separations greater than 8A, the total repulsive pressure depended on whether the fluoroalkylated PC was in a gel or liquid-crystalline phase. We argue that these pressure-distance relations contain contributions from both hydration and entropic repulsive pressures. Dipole potentials ranged from -680 mV for PCs with both chains fluoroalkylated to -180 mV for PCs with one chain fluoroalkylated, compared to +415 mV for egg PC. The change in dipole potential as a function of subphase concentration of tetraphenyl-boron was much larger for egg PC than for fluorinated PC monolayers, indicating that the fluorine atoms modified the binding of this hydrophobic anion. Thus, compared to conventional liposomes, liposomes made from fluoroalkylated PCs have different binding properties, which

  15. Structure and properties of mixed-chain phosphatidylcholine bilayers.

    PubMed

    Shah, J; Sripada, P K; Shipley, G G

    1990-05-01

    The structural and thermotropic properties of the hydrated mixed-chain phosphatidylcholines (PCs), C(8):C(18)-PC and C(10):C(18)-PC, have been studied by X-ray diffraction and differential scanning calorimetry. For fully hydrated C(8):C(18)-PC, the reversible chain melting transition is observed at 9.9 degrees C (delta H = 7.3 kcal/mol). X-ray diffraction at 0 degrees C (below the chain melting transition) shows a small bilayer repeat distance, d = 51.0 A, and a sharp, symmetric wide-angle reflection at 4.1 A, characteristic of a mixed interdigitated bilayer gel phase [see McIntosh, T. J., Simon, S. A., Ellington, J. C., Jr., & Porter, N. A. (1984) Biochemistry 23, 4038-4044; Hui, S. W., Mason, J. T., & Huang, C. (1984) Biochemistry 23, 5570-5577]. At 30 degrees C (above the chain melting transition), a diffuse band is observed at 4.5 A characteristic of an L alpha phase but with an increased bilayer periodicity, d = 61 A. Both the calculated lipid bilayer thickness (d1) and that determined directly from electron density profiles (dp-p) show unusual increases as a consequence of chain melting. In contrast, fully hydrated C(10):C(18)-PC shows an asymmetric endothermic transition at 11.8 degrees C. Below the chain melting transition, two lamellar phases are present, corresponding to coexisting interdigitated (d = 52.3 A) and noninterdigitated (d = 62.5 A) bilayer gel phases. The relative amounts of these phases depend upon the low-temperature incubation and/or hydration conditions, suggesting conversions, albeit kinetically complex, between metastable, and stable phases. The different behavior of C(8):C(18)-PC and C(10):C(18)-PC, as well as their positional isomers, is rationalized in terms of the molecular conformation of PC. PMID:2361142

  16. Effects of Ether vs. Ester Linkage on Lipid Bilayer Structure and Water Permeability

    PubMed Central

    Guler, S. Deren; Ghosh, D. Dipon; Pan, Jianjun; Matthai, John C.; Zeidel, Mark L.; Nagle, John F.; Tristram-Nagle, Stephanie

    2009-01-01

    The structure and water permeability of bilayers composed of the ether linked lipid, dihexadecylphosphatidylcholine (DHPC), were studied and compared with the ester linked lipid, dipalmitoylphosphaditdylcholine (DPPC). Wide angle x-ray scattering on oriented bilayers in the fluid phase indicate that the area per lipid A is slightly larger for DHPC than for DPPC. Low angle x-ray scattering yields A=65.1Å2 for DHPC at 48°C. LAXS data provide the bending modulus, KC=4.2×10−13erg, and the Hamaker parameter H=7.2×10−14erg for the van der Waals attractive interaction between neighboring bilayers. For the low temperature phases with ordered hydrocarbon chains, we confirm the transition from a tilted Lß’ gel phase to an untilted, interdigitated LßI phase as the sample hydrates at 20°C. Our measurement of water permeability, Pf=0.022 cm/s at 48 °C for fluid phase DHPC is slightly smaller than that of DPPC, (Pf=0.027 cm/s) at 50 °C, consistent with our triple slab theory of permeability. PMID:19416724

  17. Simulations of a Membrane-Anchored Peptide: Structure, Dynamics, and Influence on Bilayer Properties

    PubMed Central

    Jensen, Morten Ø.; Mouritsen, Ole G.; Peters, Günther H.

    2004-01-01

    A three-dimensional structure of a model decapeptide is obtained by performing molecular dynamics simulations of the peptide in explicit water. Interactions between an N-myristoylated form of the folded peptide anchored to dipalmitoylphosphatidylcholine fluid phase lipid membranes are studied at different applied surface tensions by molecular dynamics simulations. The lipid membrane environment influences the conformational space explored by the peptide. The overall secondary structure of the anchored peptide is found to deviate at times from its structure in aqueous solution through reversible conformational transitions. The peptide is, despite the anchor, highly mobile at the membrane surface with the peptide motion along the bilayer normal being integrated into the collective modes of the membrane. Peptide anchoring moderately alters the lateral compressibility of the bilayer by changing the equilibrium area of the membrane. Although membrane anchoring moderately affects the elastic properties of the bilayer, the model peptide studied here exhibits conformational flexibility and our results therefore suggest that peptide acylation is a feasible way to reinforce peptide-membrane interactions whereby, e.g., the lifetime of receptor-ligand interactions can be prolonged. PMID:15189854

  18. Formation and finite element analysis of tethered bilayer lipid structures.

    PubMed

    Kwak, Kwang Joo; Valincius, Gintaras; Liao, Wei-Ching; Hu, Xin; Wen, Xuejin; Lee, Andrew; Yu, Bo; Vanderah, David J; Lu, Wu; Lee, L James

    2010-12-01

    Rapid solvent exchange of an ethanolic solution of diphytanoyl phosphatidylcholine (DPhyPC) in the presence of a mixed self-assembled monolayer (SAM) [thiolipid/β-mercaptoethanol (βME) (3/7 mol/mol) on Au] shows a transition from densely packed tethered bilayer lipid membranes [(dp)tBLMs], to loosely packed tethered bilayer lipid membranes [(lp)tBLMs], and tethered bilayer liposome nanoparticles (tBLNs) with decreasing DPhyPC concentration. The tethered lipidic constructs in the aqueous medium were analyzed by atomic force microscopy (AFM) and electrochemical impedance spectroscopy (EIS). Finite element analysis (FEA) was applied to interpret spectral EIS features without referring to equivalent circuit modeling. Using structural data obtained earlier from neutron reflectometry and dielectric constants of lipid bilayers, we reproduced experimentally observed features of the electrochemical impedance (EI) spectra of complex surface constructs involving small pinhole defects, large membrane-free patches, and bound liposomes. We demonstrated by FEA that highly insulating (dp)tBLMs with low-defect density exhibit EI spectra in the shape of a perfect semicircle with or without low-frequency upward "tails" in the Cole-Cole representation. Such EI spectra were observed at DPhyPC concentrations of >5 × 10(-3) mol L(-1). While AFM was not able to visualize very small lateral defects in such films, EI spectra unambiguously signaled their presence by increased low frequency "tails". Using FEA we demonstrate that films with large diameter visible defects (>25 nm by AFM) produce EI spectral features consisting of two semicircles of comparable size. Such films were typically obtained at DPhyPC concentrations of <5 × 10(-3) mol L(-1). At DPhyPC concentrations of <1.0 × 10(-3) mol L(-1) the planar bilayer structures were replaced by ellipsoidal liposomes with diameters ranging from 50 to 500 nm as observed in AFM images. Despite the distinct surface morphology change, the EI

  19. The impact of cell-penetrating peptides on membrane bilayer structure during binding and insertion.

    PubMed

    Hirst, Daniel J; Lee, Tzong-Hsien; Kulkarni, Ketav; Wilce, Jacqueline A; Aguilar, Marie-Isabel

    2016-08-01

    We have studied the effect of penetratin and a truncated analogue on the bilayer structure using dual polarisation interferometry, to simultaneously measure changes in mass per unit area and birefringence (an optical parameter representing bilayer order) with high sensitivity during the binding and dissociation from the membrane. Specifically, we studied penetratin (RQIKIWFQNRRMKWKK), along with a shortened and biotinylated version known as R8K-biotin (RRMKWKKK(Biotin)-NH2). Overall both peptides bound only weakly to the neutral DMPC and POPC bilayers, while much higher binding was observed for the anionic DMPC/DMPG and POPC/POPG. The binding of penetratin to gel-phase DMPC/DMPG was adequately represented by a two-state model, whereas on the fluid-phase POPC/POPG it exhibited a distinctly different binding pattern, best represented by a three-state kinetic model. However, R8K-biotin did not bind well to DMPC/DMPG and showed a more transitory and superficial binding to POPC/POPG. Comparing the modelling results for both peptides binding to POPC/POPG suggests an important role for a securely bound intermediate prior to penetratin insertion and translocation. Overall these results further elucidate the mechanism of penetratin, and provide another example of the significance of the ability of DPI to measure structural changes and the use of kinetic analysis to investigate the stages of peptide-membrane interactions. PMID:27163492

  20. Application of Small-Angle Neutron and X-ray Scattering in Determining Lipid Bilayer Structure

    NASA Astrophysics Data System (ADS)

    Pan, Jianjun; Heberle, Frederick A.; Kucerka, Norbert; Tristram-Nagle, Stephanie; Szymanski, Michelle; Koepfinger, Mary; Katsaras, John

    2012-02-01

    Accurately determining lipid structure in biologically relevant fluid bilayers is not straightforward. We have recently developed a hybrid experimental/computational technique (i.e., the scattering density profile, or SDP model), which exploits the fact that neutron and X-ray scattering are sensitive to different bilayer thicknesses - the large difference in neutron scattering length density (SLD) between proteated lipid and deuterated water defines the overall bilayer thickness, while X-ray scattering resolves the headgroup-headgroup distance due to the large scattering contrast between the electron-rich phosphate groups and the hydrocarbon/aqueous medium. A key step in the SDP analysis is the use of MD simulations to parse the lipid molecule into fragments whose volume probability distributions follow simple analytical functional forms. Given the appropriate atomic scattering lengths, these volume probabilities can simultaneously predict both the neutron and X-ray SLD profiles, and hence the scattering form factors. Structural results for commonly used phosphatidylcholine and phosphatidylglycerol lipids will be given.

  1. Graphene bilayer structures with superfluid magnetoexcitons

    PubMed Central

    2012-01-01

    In this article, we study superfluid behavior of a gas of spatially indirect magnetoexcitons with reference to a system of two graphene layers embedded in a multilayer dielectric structure. The system is considered as an alternative of a double quantum well in a GaAs heterostructure. We determine a range of parameters (interlayer distance, dielectric constant, magnetic field, and gate voltage) where magnetoexciton superfluidity can be achieved. Temperature of superfluid transition is computed. A reduction of critical parameters caused by impurities is evaluated and critical impurity concentration is determined. PMID:22353230

  2. Structure and Fluctuations of Charged Phosphatidylserine Bilayers in the Absence of Salt

    PubMed Central

    Petrache, Horia I.; Tristram-Nagle, Stephanie; Gawrisch, Klaus; Harries, Daniel; Parsegian, V. Adrian; Nagle, John F.

    2004-01-01

    Using x-ray diffraction and NMR spectroscopy, we present structural and material properties of phosphatidylserine (PS) bilayers that may account for the well documented implications of PS headgroups in cell activity. At 30°C, the 18-carbon monounsaturated DOPS in the fluid state has a cross-sectional area of 65.3 Å2 which is remarkably smaller than the area 72.5 Å2 of the DOPC analog, despite the extra electrostatic repulsion expected for charged PS headgroups. Similarly, at 20°C, the 14-carbon disaturated DMPS in the gel phase has an area of 40.8 Å2 vs. 48.1 Å2 for DMPC. This condensation of area suggests an extra attractive interaction, perhaps hydrogen bonding, between PS headgroups. Unlike zwitterionic lipids, stacks of PS bilayers swell indefinitely as water is added. Data obtained for osmotic pressure versus interbilayer water spacing for fluid phase DOPS are well fit by electrostatic interactions calculated for the Gouy-Chapman regime. It is shown that the electrostatic interactions completely dominate the fluctuational pressure. Nevertheless, the x-ray data definitively exhibit the effects of fluctuations in fluid phase DOPS. From our measurements of fluctuations, we obtain the product of the bilayer bending modulus KC and the smectic compression modulus B. At the same interbilayer separation, the interbilayer fluctuations are smaller in DOPS than for DOPC, showing that B and/or KC are larger. Complementing the x-ray data, 31P-chemical shift anisotropy measured by NMR suggest that the DOPS headgroups are less sensitive to osmotic pressure than DOPC headgroups, which is consistent with a larger KC in DOPS. Quadrupolar splittings for D2O decay less rapidly with increasing water content for DOPS than for DOPC, indicating greater perturbation of interlamellar water and suggesting a greater interlamellar hydration force in DOPS. Our comparisons between bilayers of PS and PC lipids with the same chains and the same temperature enable us to focus on the

  3. Periodic barrier structure in AA-stacked bilayer graphene

    NASA Astrophysics Data System (ADS)

    Redouani, Ilham; Jellal, Ahmed

    2016-06-01

    We study the charge carriers transport in an AA-stacked bilayer graphene modulated by a lateral one-dimensional multibarrier structure. We investigate the band structures of our system, that is made up of two shifted Dirac cones, for finite and zero gap. We use the boundary conditions to explicitly determine the transmission probability of each individual cone (τ =+/- 1) for single, double and finite periodic barrier structure. We find that the Klein tunneling is only possible when the band structure is gapless and can occur at normal incidence as a result of the Dirac nature of the quasiparticles. We observe that the band structure of the barriers can have more than one Dirac points for finite periodic barrier. The resonance peaks appear in the transmission probability, which correspond to the positions of new cones index like associated with τ =+/- 1. Two conductance channels through different cones (τ =+/- 1) are found where the total conductance has been studied and compared to the cases of single layer and AB-stacked bilayer graphene.

  4. Assessment of pseudo-bilayer structures in the heterogate germanium electron-hole bilayer tunnel field-effect transistor

    SciTech Connect

    Padilla, J. L. Alper, C.; Ionescu, A. M.; Medina-Bailón, C.; Gámiz, F.

    2015-06-29

    We investigate the effect of pseudo-bilayer configurations at low operating voltages (≤0.5 V) in the heterogate germanium electron-hole bilayer tunnel field-effect transistor (HG-EHBTFET) compared to the traditional bilayer structures of EHBTFETs arising from semiclassical simulations where the inversion layers for electrons and holes featured very symmetric profiles with similar concentration levels at the ON-state. Pseudo-bilayer layouts are attained by inducing a certain asymmetry between the top and the bottom gates so that even though the hole inversion layer is formed at the bottom of the channel, the top gate voltage remains below the required value to trigger the formation of the inversion layer for electrons. Resulting benefits from this setup are improved electrostatic control on the channel, enhanced gate-to-gate efficiency, and higher I{sub ON} levels. Furthermore, pseudo-bilayer configurations alleviate the difficulties derived from confining very high opposite carrier concentrations in very thin structures.

  5. X-ray structure determination of fully hydrated L alpha phase dipalmitoylphosphatidylcholine bilayers.

    PubMed Central

    Nagle, J F; Zhang, R; Tristram-Nagle, S; Sun, W; Petrache, H I; Suter, R M

    1996-01-01

    Bilayer form factors obtained from x-ray scattering data taken with high instrumental resolution are reported for multilamellar vesicles of L alpha phase lipid bilayers of dipalmitoylphosphatidylcholine at 50 degrees C under varying osmotic pressure. Artifacts in the magnitudes of the form factors due to liquid crystalline fluctuations have been eliminated by using modified Caillé theory. The Caillé fluctuation parameter eta 1 increases systematically with increasing lamellar D spacing and this explains why some higher order peaks are unobservable for the larger D spacings. The corrected form factors fall on one smooth continuous transform F(q); this shows that the bilayer does not change shape as D decreases from 67.2 A (fully hydrated) to 60.9 A. The distance between headgroup peaks is obtained from Fourier reconstruction of samples with four orders of diffraction and from electron density models that use 38 independent form factors. By combining these results with previous gel phase results, area AF per lipid molecule and other structural quantities are obtained for the fluid L alpha phase. Comparison with results that we derived from previous neutron diffraction data is excellent, and we conclude from diffraction studies that AF = 62.9 +/- 1.3 A2, which is in excellent agreement with a previous estimate from NMR data. PMID:8785298

  6. Band Structure Asymmetry of Bilayer Graphene Revealed by Infrared Spectroscopy

    SciTech Connect

    Li, Z.Q.; Henriksen, E.A.; Jiang, Z.; Hao, Zhao; Martin, Michael C.; Kim, P.; Stormer, H.L.; Basov, Dimitri N.

    2008-12-10

    We report on infrared spectroscopy of bilayer graphene integrated in gated structures. We observe a significant asymmetry in the optical conductivity upon electrostatic doping of electrons and holes. We show that this finding arises from a marked asymmetry between the valence and conduction bands, which is mainly due to the inequivalence of the two sublattices within the graphene layer and the next-nearest-neighbor interlayer coupling. From the conductivity data, the energy difference of the two sublattices and the interlayer coupling energy are directly determined.

  7. Electronic Structure and Optical Properties of Twisted Bilayer Black Phosphorus

    NASA Astrophysics Data System (ADS)

    Cao, Ting; Li, Zhenglu; Qiu, Diana Y.; Louie, Steven G.

    Using first-principles calculations, we find that the electronic structure and optical properties of bilayer black phosphorus can be modified significantly through changing the interlayer twist angle. We demonstrate the origin of these twist angle dependent effects, and connect our predicted results to experimental measurements. This work was supported by NSF Grant No. DMR15-1508412, and the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at Lawrence Berkeley National Laboratory's NERSC facility.

  8. Structure and dynamics of water and lipid molecules in charged anionic DMPG lipid bilayer membranes

    NASA Astrophysics Data System (ADS)

    Rønnest, A. K.; Peters, G. H.; Hansen, F. Y.; Taub, H.; Miskowiec, A.

    2016-04-01

    Molecular dynamics simulations have been used to investigate the influence of the valency of counter-ions on the structure of freestanding bilayer membranes of the anionic 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol (DMPG) lipid at 310 K and 1 atm. At this temperature, the membrane is in the fluid phase with a monovalent counter-ion and in the gel phase with a divalent counter-ion. The diffusion constant of water as a function of its depth in the membrane has been determined from mean-square-displacement calculations. Also, calculated incoherent quasielastic neutron scattering functions have been compared to experimental results and used to determine an average diffusion constant for all water molecules in the system. On extrapolating the diffusion constants inferred experimentally to a temperature of 310 K, reasonable agreement with the simulations is obtained. However, the experiments do not have the sensitivity to confirm the diffusion of a small component of water bound to the lipids as found in the simulations. In addition, the orientation of the dipole moment of the water molecules has been determined as a function of their depth in the membrane. Previous indirect estimates of the electrostatic potential within phospholipid membranes imply an enormous electric field of 108-109 V m-1, which is likely to have great significance in controlling the conformation of translocating membrane proteins and in the transfer of ions and molecules across the membrane. We have calculated the membrane potential for DMPG bilayers and found ˜1 V (˜2 ṡ 108 V m-1) when in the fluid phase with a monovalent counter-ion and ˜1.4 V (˜2.8 ṡ 108 V m-1) when in the gel phase with a divalent counter-ion. The number of water molecules for a fully hydrated DMPG membrane has been estimated to be 9.7 molecules per lipid in the gel phase and 17.5 molecules in the fluid phase, considerably smaller than inferred experimentally for 1,2-dimyristoyl-sn-glycero-3-phosphorylcholine (DMPC

  9. Structural studies of lipid-protein interactions on cushioned bilayers

    NASA Astrophysics Data System (ADS)

    Ghosh, S. K.; Mukhopadhyay, M. K.; Ma, Y.; Lopez, I.; Bera, S.; Lurio, L. B.; Chakrabarti, A.; Kim, J. E.; Sanyal, M. K.; Sinha, S. K.

    2013-03-01

    Biological membranes are heterogeneous and dynamical organizations of lipids and proteins, which perform functions fundamental to cell survival. Lipid-protein interactions control these functions by influencing folding and stability of integral or peripheral membrane proteins. Further, the incorporation or adsorption of these proteins into the membrane can in turn influence the lipid bilayer properties. In spite of some progress in understanding this process, a detailed structural analysis is lacking. Towards a better understanding of this interaction, we have performed an advanced interface sensitive scattering experiment using synchrotron x-rays. To accurately mimic the biological membranes with their natural thermal fluctuations and in-plane mobility of lipid molecules, polymer cushioned lipid bilayers have been used. This study shows that the adsorption of peripheral membrane proteinspectrindepends on the lipid headgroups, exhibiting different types of binding to phosphatidylcholine (PC) and phosphatidylethanolamie (PE). Further, the interaction of outer membrane protein A (OMP-A), an integral membrane protein is sensitive to the thermodynamic phase of the lipids. A detailed physical modeling of the lipid-protein interactions is under way.

  10. Structure of the DMPC lipid bilayer ripple phase†

    PubMed Central

    Akabori, Kiyotaka; Nagle, John F.

    2014-01-01

    High resolution structure is presented for the ripple (Pβ′) phase of the phospholipid dimyristoylphosphatidylcholine. Low angle X-ray scattering from oriented samples yielded 57 orders, more than twice as many as recorded previously. The determined electron density map has a sawtooth profile similar to the result from lower resolution data, but the features are sharper allowing better estimates for the modulated bilayer profile and the distribution of headgroups along the aqueous interface. Analysis of high resolution wide angle X-ray data shows that the hydrocarbon chains in the longer, major side of the asymmetric sawtooth are packed similarly to the LβF gel phase, with chains in both monolayers coupled and tilted by 18° in the same direction. The absence of Bragg rods that could be associated with the minor side is consistent with disordered chains, as often suggested in the literature. However, the new high resolution bilayer profile strongly suggests that the chains in the two monolayers in the minor side and the curved region are not in registry. This staggered monolayer modulated melting suggests a direction for improving theories of the ripple phase. PMID:25503248

  11. Irregular bilayer structure in vesicles prepared from Halobacterium cutirubrum lipids

    NASA Technical Reports Server (NTRS)

    Lanyi, J. K.

    1974-01-01

    Fluorescent probes were used to study the structure of the cell envelope of Halobacterium cutirubrum, and, in particular, to explore the effect of the heterogeneity of the lipids in this organism on the structure of the bilayers. The fluorescence polarization of perylene was followed in vesicles of unfractionated lipids and polar lipids as a function of temperature in 3.4 M solutions of NaCl, NaNO3, and KSCN, and it was found that vesicles of unfractionated lipids were more perturbed by chaotropic agents than polar lipids. The dependence of the relaxation times of perylene on temperature was studied in cell envelopes and in vesicles prepared from polar lipids, unfractionated lipids, and mixtures of polar and neutral lipids.

  12. Structure of the Chemokine Receptor CXCR1 in Phospholipid Bilayers

    PubMed Central

    Park, Sang Ho; Das, Bibhuti B.; Casagrande, Fabio; Tian, Ye; Nothnagel, Henry J.; Chu, Mignon; Kiefer, Hans; Maier, Klaus; De Angelis, Anna; Marassi, Francesca M.; Opella, Stanley J.

    2013-01-01

    CXCR1 is one of two high-affinity receptors for the CXC chemokine interleukin-8 (IL-8), a major mediator of immune and inflammatory responses implicated in many disorders, including tumor growth1-3. IL-8, released in response to inflammatory stimuli, binds to the extracellular side of CXCR1. The ligand-activated intracellular signaling pathways result in neutrophil migration to the site of inflammation2. CXCR1 is a class-A, rhodopsin-like G-protein-coupled receptor (GPCR), the largest class of integral membrane proteins responsible for cellular signal transduction and targeted as drug receptors4-7. Despite its importance, its molecular mechanism is poorly understood due to the limited structural information available. Recently, structure determination of GPCRs has advanced by tailoring the receptors with stabilizing mutations, insertion of the protein T4 lysozyme and truncations of their amino acid sequences8, as well as addition of stabilizing antibodies and small molecules9 that facilitate crystallization in cubic phase monoolein mixtures10. The intracellular loops of GPCRs are critical for G-protein interactions11 and activation of CXCR1 involves both N-terminal residues and extracellular loops2,12,13. Our previous NMR studies indicate that IL-8 binding to the N-terminal residues is mediated by the membrane, underscoring the importance of the phospholipid bilayer for physiological activity14. Here we report the three-dimensional structure of human CXCR1 determined by NMR spectroscopy. The receptor is in liquid crystalline phospholipid bilayers, without modification of its amino acid sequence and under physiological conditions. Features important for intracellular G-protein activation and signal transduction are revealed. PMID:23086146

  13. Excitonic gap formation and condensation in the bilayer graphene structure

    NASA Astrophysics Data System (ADS)

    Apinyan, V.; Kopeć, T. K.

    2016-09-01

    We have studied the excitonic gap formation in the Bernal Stacked, bilayer graphene (BLG) structures at half-filling. Considering the local Coulomb interaction between the layers, we calculate the excitonic gap parameter and we discuss the role of the interlayer and intralayer Coulomb interactions and the interlayer hopping on the excitonic pair formation in the BLG. Particularly, we predict the origin of excitonic gap formation and condensation, in relation to the furthermost interband optical transition spectrum. The general diagram of excitonic phase transition is given, explaining different interlayer correlation regimes. The temperature dependence of the excitonic gap parameter is shown and the role of the chemical potential, in the BLG, is discussed in details.

  14. Structure and melting behavior of classical bilayer crystals of dipoles

    SciTech Connect

    Lu Xin; Wu Changqin; Micheli, Andrea; Pupillo, Guido

    2008-07-01

    We study the structure and melting of a classical bilayer system of dipoles in a setup where the dipoles are oriented perpendicular to the planes of the layers and the density of dipoles is the same in each layer. Due to the anisotropic character of the dipole-dipole interactions, we find that the ground-state configuration is given by two hexagonal crystals positioned on top of each other, independent of the interlayer spacing and dipolar density. For large interlayer distances these crystals are independent, while in the opposite limit of small interlayer distances the system behaves as a two-dimensional crystal of paired dipoles. Within the harmonic approximation for the phonon excitations, the melting temperature of these crystalline configurations displays a nonmonotonic dependence on the interlayer distance, which is associated with a re-entrant melting behavior in the form of solid-liquid-solid-liquid transitions at fixed temperature.

  15. The effect of compatible solute ectoines on the structural organization of lipid monolayer and bilayer membranes.

    PubMed

    Harishchandra, Rakesh Kumar; Wulff, Stephanie; Lentzen, Georg; Neuhaus, Thorsten; Galla, Hans-Joachim

    2010-08-01

    Compatible solutes are small organic osmolytes responsible for osmotic balance and at the same time compatible with the cellular metabolism. Here, we have investigated the effect of the compatible solutes, ectoine and hydroxyectoine, on the fluid-rigid domain structure of lipid monolayer and bilayer membranes. Mainly saturated dipalmitoyl-phosphatidylcholine membranes exhibiting a clear le/lc phase transition were used. Fluorescence microscopy showed that ectoines added to the aqueous subphase expand and fluidize the lipid monolayers especially at surface pressures below 30mN/m. The domain structure at the le/lc phase transition is sensitively modified leading to smaller but more numerous domains in the presence of ectoines. Hydroxyectoine was more efficient than ectoine. These results are explained by the replacement theory assuming that the ectoines are likely to be expelled from the membrane surface thus favoring the hydration of the lipid membrane. This effect reduces the line tension, which is the interfacial energy at the domain edges leading to reduced domain sizes and increased number of rigid domains. Isotherms of negatively charged phosphatidylglycerol membranes show a similar expansion, while unsaturated lipids are less affected. Mixed phosphatidylcholine/phosphatidylglycerol membranes exhibit the same effect on the line tension increasing the tendency for a phase separation. This could be shown also in bilayer vesicles, where the compatible solutes have only a minor effect on the lipid main phase transition in pure DPPC membranes but reduce the extent of the pretransition. In mixed DPPC/DPPG bilayer membranes ectoines cause a phase separation leading to the enrichment of expanded DPPC domains. In conclusion, our study gives for the first time evidence that ectoines have an effect on lipid membranes increasing the hydration of the surface and thus increasing the mobility of the lipid head groups and fluidizing the lipid layer accordingly. This increased

  16. Octyl-beta-D-glucopyranoside partitioning into lipid bilayers: thermodynamics of binding and structural changes of the bilayer.

    PubMed Central

    Wenk, M R; Alt, T; Seelig, A; Seelig, J

    1997-01-01

    The interaction of the nonionic detergent octyl-beta-D-glucopyranoside (OG) with lipid bilayers was studied with high-sensitivity isothermal titration calorimetry (ITC) and solid-state 2H-NMR spectroscopy. The transfer of OG from the aqueous phase to lipid bilayers composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) can be investigated by employing detergent at concentrations below the critical micellar concentration; it can be defined by a surface partition equilibrium with a partition coefficient of K = 120 +/- 10 M-1, a molar binding enthalpy of delta H degrees D = 1.3 +/- 0.15 kcal/mol, and a free energy of binding of delta G degrees D = -5.2 kcal/mol. The heat of transfer is temperature dependent, with a molar heat capacity of delta CP = -75 cal K-1 mol-1. The large heat capacity and the near-zero delta H are typical for a hydrophobic binding equilibrium. The partition constant K decreased to approximately 100 M-1 for POPC membranes mixed with either negatively charged lipids or cholesterol, but was independent of membrane curvature. In contrast, a much larger variation was observed in the partition enthalpy. delta H degrees D increased by about 50% for large vesicles and by 75% for membranes containing 50 mol% cholesterol. Structural changes in the lipid bilayer were investigated with solid-state 2H-NMR. POPC was selectively deuterated at the headgroup segments and at different positions of the fatty acyl chains, and the measurement of the quadrupolar splittings provided information on the conformation and the order of the bilayer membrane. Addition of OG had almost no influence on the lipid headgroup region, even at concentrations close to bilayer disruption. In contrast, the fluctuations of fatty acyl chain segments located in the inner part of the bilayer increased strongly with increasing OG concentration. The 2H-NMR results demonstrate that the headgroup region is the most stable structural element of the lipid membrane, remaining intact

  17. Lipid bilayers in the gel phase become saturated by triton X-100 at lower surfactant concentrations than those in the fluid phase.

    PubMed

    Ahyayauch, Hasna; Collado, M Isabel; Alonso, Alicia; Goñi, Felix M

    2012-06-01

    It has been repeatedly observed that lipid bilayers in the gel phase are solubilized by lower concentrations of Triton X-100, at least within certain temperature ranges, or other nonionic detergents than bilayers in the fluid phase. In a previous study, we showed that detergent partition coefficients into the lipid bilayer were the same for the gel and the fluid phases. In this contribution, turbidity, calorimetry, and 31P-NMR concur in showing that bilayers in the gel state (at least down to 13-20°C below the gel-fluid transition temperature) become saturated with detergent at lower detergent concentrations than those in the fluid state, irrespective of temperature. The different saturation may explain the observed differences in solubilization. PMID:22713566

  18. Localized surface plasmon microscopy of submicron domain structures of mixed lipid bilayers

    PubMed Central

    Watanabe, Koyo; Miyazaki, Ryosuke; Terakado, Goro; Okazaki, Takashi; Morigaki, Kenichi; Kano, Hiroshi

    2012-01-01

    We propose scanning localized surface plasmon microscopy of mixed lipid bilayers with submicron domain structures. Our observation technique, which employs localized surface plasmons excited on a flat metal surface as a sensing probe, provides non-label and non-contact imaging with the spatial resolution of ∼ 170 nm. We experimentally show that submicron domain structures of mixed lipid bilayers can be observed. A detailed analysis finds that the domains are classified into two groups. PMID:23024897

  19. The structure and stability of phospholipid bilayers by atomic force microscopy.

    PubMed

    Hui, S W; Viswanathan, R; Zasadzinski, J A; Israelachvili, J N

    1995-01-01

    Atomic force microscopy (AFM) was used to investigate the structure, stability, and defects of the hydrophilic surfaces of Langmuir-Blodgett bilayer films of distearoylphosphatidylcholine (DSPC) and dipalmitoylphosphatidylethanolamine (DPPE) in the solid phase, and dilinoleoylphosphatidylethanolamine (DLPE) in the fluid phase. Their relative resilience to external mechanical stress by the scanning tip and by fluid exchange were also investigated. DPPE monolayers showed parallel ridges at the surface with a period of 0.49 nm, corresponding to the rows of aligned headgroups consistent with the known crystallographic structure. DSPC and DLPE monolayers did not show any periodic order. The solid DSPC and DPPE monolayers were stable to continued rastering by the AFM tip; however, the stability of DLPE monolayers depended on the pH of the aqueous environment. Structural defects in the form of monolayer gaps and holes were observed after fluid exchange, but the defects in DLPE monolayer at pH 11 were stable during consecutive scanning. At pH 9 and below, the defects induced by fluid exchange over DLPE monolayers were more extensive and were deformed easily by consecutive scanning of the AFM tip at a force of 10 nN. The pH dependence of resilience was explained by the increasing bending energy or frustration due to the high spontaneous curvature of DLPE monolayers at low pH. The tangential stress exerted by the AFM tip on the deformable monolayers eventually produced a ripple pattern, which could be described as a periodic buckling known as Shallamach waves. PMID:7711239

  20. Order Parameters of a Transmembrane Helix in a Fluid Bilayer: Case Study of a WALP Peptide

    PubMed Central

    Holt, Andrea; Rougier, Léa; Réat, Valérie; Jolibois, Franck; Saurel, Olivier; Czaplicki, Jerzy; Killian, J. Antoinette; Milon, Alain

    2010-01-01

    Abstract A new solid-state NMR-based strategy is established for the precise and efficient analysis of orientation and dynamics of transmembrane peptides in fluid bilayers. For this purpose, several dynamically averaged anisotropic constraints, including 13C and 15N chemical shift anisotropies and 13C-15N dipolar couplings, were determined from two different triple-isotope-labeled WALP23 peptides (2H, 13C, and 15N) and combined with previously published quadrupolar splittings of the same peptide. Chemical shift anisotropy tensor orientations were determined with quantum chemistry. The complete set of experimental constraints was analyzed using a generalized, four-parameter dynamic model of the peptide motion, including tilt and rotation angle and two associated order parameters. A tilt angle of 21° was determined for WALP23 in dimyristoylphosphatidylcholine, which is much larger than the tilt angle of 5.5° previously determined from 2H NMR experiments. This approach provided a realistic value for the tilt angle of WALP23 peptide in the presence of hydrophobic mismatch, and can be applied to any transmembrane helical peptide. The influence of the experimental data set on the solution space is discussed, as are potential sources of error. PMID:20441750

  1. Electronic structure of two-dimensional transition metal dichalcogenide bilayers from ab initio theory

    NASA Astrophysics Data System (ADS)

    Debbichi, L.; Eriksson, O.; Lebègue, S.

    2014-05-01

    By means of first-principles GW calculations, we have studied the electronic structure properties of MX2 (M =Mo, W; X =S, Se, Te) bilayers, including hybrid structures of MX2 building blocks. The effect of spin-orbit coupling on the electronic structure and the effect of van der Waals interaction on the geometry were taken into account. All the homogeneous bilayers are identified as indirect band-gap materials, with an increase of the band gap when Mo is changed to W, and a decrease of the band gap when the atomic number of X is increased. The same behavior is also observed for hybrid bilayers with common chalcogen atoms, while bilayers with common metal atoms have a direct band gap. Finally, it is shown that due to their particular band alignment, some heterobilayers enable electron-hole separation, which is of interest for solar cell applications.

  2. A high extinction ratio THz polarizer fabricated by double-bilayer wire grid structure

    NASA Astrophysics Data System (ADS)

    Lu, Bin; Wang, Haitao; Shen, Jun; Yang, Jun; Mao, Hongyan; Xia, Liangping; Zhang, Weiguo; Wang, Guodong; Peng, Xiao-Yu; Wang, Deqiang

    2016-02-01

    We designed a new style of broadband terahertz (THz) polarizer with double-bilayer wire grid structure by fabricating them on both sides of silicon substrate. This THz polarizer shows a high average extinction ratio of 60dB in 0.5 to 2.0 THz frequency range and the maximum of 87 dB at 1.06 THz, which is much higher than that of conventional monolayer wire grid polarizers and single-bilayer wire grid ones.

  3. The Water Permeability and Pore Entrance Structure of Aquaporin-4 Depend on Lipid Bilayer Thickness.

    PubMed

    Tong, Jihong; Wu, Zhe; Briggs, Margaret M; Schulten, Klaus; McIntosh, Thomas J

    2016-07-12

    Aquaporin-4 (AQP4), the primary water channel in glial cells of the mammalian brain, plays a critical role in water transport in the central nervous system. Previous experiments have shown that the water permeability of AQP4 depends on the cholesterol content in the lipid bilayer, but it was not clear whether changes in permeability were due to direct cholesterol-AQP4 interactions or to indirect effects caused by cholesterol-induced changes in bilayer elasticity or bilayer thickness. To determine the effects resulting only from bilayer thickness, here we use a combination of experiments and simulations to analyze AQP4 in cholesterol-free phospholipid bilayers with similar elastic properties but different hydrocarbon core thicknesses previously determined by x-ray diffraction. The channel (unit) water permeabilities of AQP4 measured by osmotic-gradient experiments were 3.5 ± 0.2 × 10(-13) cm(3)/s (mean ± SE), 3.0 ± 0.3 × 10(-13) cm(3)/s, 2.5 ± 0.2 × 10(-13) cm(3)/s, and 0.9 ± 0.1 × 10(-13) cm(3)/s in bilayers containing (C22:1)(C22:1)PC, (C20:1)(C20:1)PC, (C16:0)(C18:1)PC, and (C13:0)(C13:0)PC, respectively. Channel permeabilities obtained by molecular dynamics (MD) simulations were 3.3 ± 0.1 × 10(-13) cm(3)/s and 2.5 ± 0.1 × 10(-13) cm(3)/s in (C22:1)(C22:1)PC and (C14:0)(C14:0)PC bilayers, respectively. Both the osmotic-gradient and MD-simulation results indicated that AQP4 channel permeability decreased with decreasing bilayer hydrocarbon thickness. The MD simulations also suggested structural modifications in AQP4 in response to changes in bilayer thickness. Although the simulations showed no appreciable changes to the radius of the pore located in the hydrocarbon region of the bilayers, the simulations indicated that there were changes in both pore length and α-helix organization near the cytoplasmic vestibule of the channel. These structural changes, caused by mismatch between the hydrophobic length of AQP4 and the bilayer hydrocarbon

  4. Bending membranes on demand: fluid phospholipid bilayers on topographically deformable substrates.

    PubMed

    Sanii, Babak; Smith, Andreia Michelle; Butti, Ravichandra; Brozell, Adrian M; Parikh, Atul N

    2008-03-01

    We combine hierarchical surface wrinkling of elastomers with lipid membrane deposition techniques to dynamically template complex three-dimensional topographies onto supported lipid bilayers. The real-time introduction of corresponding nano- to micrometer scale curvatures triggers spatially periodic, elastic bending of the bilayer, accompanied by molecular-level reorganizations. This ability to dynamically impose curvatures on supported bilayers and the ensuing re-equilibration promises fundamental material and biophysical investigations of curvature-dependent, static heterogeneities and dynamic reorganizations pervasive in biological membranes. PMID:18271562

  5. N-palmitoyl sphingomyelin bilayers: structure and interactions with cholesterol and dipalmitoylphosphatidylcholine.

    PubMed

    Maulik, P R; Shipley, G G

    1996-06-18

    The structure and thermotropic properties of N-palmitoyl sphingomyelin (C16:0-SM) and its interaction with cholesterol and dipalmitoylphosphatidylcholine (DPPC) have been studied by differential scanning calorimetry (DSC) and X-ray diffraction methods. DSC of hydrated multi-bilayers of C16:0-SM shows reversible chain-melting transitions. On heating, anhydrous C16:0-SM exhibits an endothermic transition at 75 degrees C (delta H = 4.0 kcal/mol). Increasing hydration progressively lowers the transition temperature (TM) and increases the transition enthalpy (delta H), until limiting values (TM = 41 degrees C, delta H = 7.5 kcal/mol) are observed for hydration values > 25 wt % H2O. X-ray diffraction at temperatures below (29 degrees C) TM show a bilayer gel structure (d = 73.5 A, sharp 4.2 A reflection) for C16:0-SM at full hydration; above TM, at 55 degrees C, a bilayer liquid-crystal phase is present (d = 66.6 A, diffuse 4.6 A reflection). Addition of cholesterol to C16:0-SM bilayers results in a progressive decrease in the enthalpy of the transition at 41 degrees C, and no cooperative transition is detected at > 50 mol % cholesterol. X-ray diffraction shows no difference in the bilayer periodicity, position/width of the wide-angle reflections, or electron density profiles at 29 and 55 degrees C when 50 mol % cholesterol is present. Thus, cholesterol inserts into C16:0-SM bilayers progressively removing the chain-melting transition and changing the structural characteristics of the bilayer. DSC and X-ray diffraction data show that DPPC is completely miscible with C16:0-SM bilayers in both the gel and liquid-crystalline phases; however, 30 mol % C16:0-SM removes the pre-transition exhibited by DPPC. PMID:8672507

  6. Microparticles as biomarkers of lung disease: enumeration in biological fluids using lipid bilayer microspheres.

    PubMed

    McVey, Mark J; Spring, Christopher M; Semple, John W; Maishan, Mazharul; Kuebler, Wolfgang M

    2016-05-01

    Extracellular vesicles, specifically microparticles (MPs), are rapidly gaining attention for their capacity to act as biomarkers for diagnosis, prognosis, or responsiveness to therapy in lung disease, in keeping with the concept of precision medicine. However, MP analysis by high-sensitivity flow cytometry (FCM) is complicated by a lack of accurate means for MP enumeration. To address this gap, we report here an enhanced FCM MP gating and enumeration technique based on the use of novel engineered lipid bilayer microspheres (LBMs). By comparison of LBM-based MP enumeration with conventional bead- or fluorescent-based FCM enumeration techniques and a gravimetric consumption gold standard, we found LBMs to be superior to commercial bead preparations, showing the smallest fixed bias and limits of agreement in Bland Altman analyses. LBMs had simultaneous capacity to aid FCM enumeration of MPs in plasma, BAL, and cell culture supernatants. LBM enumeration detected differences in MP counts in mice exposed to intraperitoneal lipopolysaccharide or saline. LBMs provided for 1) higher sensitivity for gating MPs populations, 2) reduced background within MP gates, 3) more appropriate size, and 4) an inexpensive alternative amenable to different fluorescent tags. LBM-based MP enumeration was useful for a series of different FCM systems assessed, whereas LBM gating benefited high- but not low-sensitivity FCM systems compared with fluorescence gating. By offering exclusive advantages over current means of gating and enumerating MPs, LBMs are uniquely suited to realizing the potential of MPs as biomarkers in biological lung fluids and facilitating precision medicine in lung disease. PMID:26944090

  7. First-principles study of structural properties of SiO2 bilayers

    NASA Astrophysics Data System (ADS)

    Malashevich, Andrei; Ismail-Beigi, Sohrab; Altman, Eric I.

    Two dimensional (2D) materials draw a tremendous amount of interest because they exhibit unique physical properties due to reduced dimensionality. Recently, SiO2 2D bilayer systems were discovered. The structure of these bilayers is formed by two mirror-image planes of corner-sharing SiO4 tetrahedra and does not have a direct relation to bulk SiO2 systems. SiO2 bilayers may be obtained in crystalline or amorphous forms. In the crystalline form, the bilayers are constructed from six-membered rings of corner-sharing SiO4 tetrahedra. The amorphous form has rings of various sizes typically in the range from four to nine Si atoms in the ring. These structures may be of practical interest as atomically thin membranes and molecular sieves. In our work, we study the effect of strain and doping on the crystalline structure of SiO2 bilayers using density functional theory. We analyze the stability of structures depending on the ring size and establish strain and doping conditions that may render the structures with large ring sizes stable. This work is supported by the National Science Foundation through Grants MRSEC NSF DMR-1119826 and NSF DMR-1506800.

  8. Theoretical investigation of structural and optical properties of semi-fluorinated bilayer graphene

    NASA Astrophysics Data System (ADS)

    Xiao-Jiao, San; Bai, Han; Jing-Geng, Zhao

    2016-03-01

    We have studied the structural and optical properties of semi-fluorinated bilayer graphene using density functional theory. When the interlayer distance is 1.62 Å, the two graphene layers in AA stacking can form strong chemical bonds. Under an in-plane stress of 6.8 GPa, this semi-fluorinated bilayer graphene becomes the energy minimum. Our calculations indicate that the semi-fluorinated bilayer graphene with the AA stacking sequence and rectangular fluorinated configuration is a nonmagnetic semiconductor (direct gap of 3.46 eV). The electronic behavior at the vicinity of the Fermi level is mainly contributed by the p electrons of carbon atoms forming C=C double bonds. We compare the optical properties of the semi-fluorinated bilayer graphene with those of bilayer graphene stacked in the AA sequence and find that the semi-fluorinated bilayer graphene is anisotropic for the polarization vector on the basal plane of graphene and a red shift occurs in the [010] polarization, which makes the peak at the low-frequency region located within visible light. This investigation is useful to design polarization-dependence optoelectronic devices. Project supported by the Program of Educational Commission of Heilongjiang Province, China (Grant No. 12541131).

  9. Structure and dynamics of a hydrated phospholipid bilayer in the presence of a silica substrate

    NASA Astrophysics Data System (ADS)

    McCune, Matthew; Kosztin, Ioan

    We study the structure and dynamics of a hydrated diyristoyl-phosphatidycholine (DMPC) lipid bilayer supported on a silica substrate using all-atom molecular dynamics (MD) simulation. A similar MD simulation of a freestanding DMPC bilayer is used as a reference to determine changes to both lipid and hydration water properties due to the introduction of the substrate. Long time (0.1 microsecond) MD trajectories were used to investigate the effect of the substrate on the structure and dynamics of the lipid bilayer by determining (i) the spatial distribution of water molecules and selected lipid atoms; (ii) the out of plane fluctuations of the lipid molecules; (iii) the dipole moment orientation of hydration waters; and (iv) the lateral mean-square-displacement of both lipid and water molecules. The obtained results suggest that (i) at equilibrium the space between the substrate and lipid bilayer is filled by only hydration water; (ii) the presence of the substrate has no major influence on the structure of hydration water layers and on the out-of-plane fluctuations of the lipids; and (iii) the silica substrate alters considerably the lateral diffusion of the lipids in the closest bilayer leaflet and the hydration waters between the substrate and DMPC membrane. The reported results appear to be consistent with previous MD and neutron scattering studies. Work supported by National Science Foundation Integrative Graduate Education and Research Traineeship (DGE-1069091). The computations were performed on the HPC resources at the University of Missouri Bioinformatics Consortium (UMBC).

  10. Electron density analysis of the effects of sugars on the structure of lipid bilayers at low hydration - a preliminary study

    SciTech Connect

    Lenné, T.; Kent, B.; Koster, K.L.; Garvey, C.J.; Bryant, G.

    2012-02-06

    Small angle X-ray scattering is used to study the effects of sugars on membranes during dehydration. Previous work has shown that the bilayer and chain-chain repeat spacings of DPPC bilayers are relatively unaffected by the presence of sugars. In this work we present a preliminary analysis of the electron density profiles of DPPC in the presence of sugars at low hydration. The difficulties of determining the correct phasing are discussed. Sugars and other small solutes have been shown to have an important role in improving the tolerance of a range of species to desiccation and freezing. In particular it has been shown that sugars can stabilize membranes in the fluid membrane phase during dehydration, and in the fully dehydrated state. Equivalently, at a particular hydration, the presence of sugars lowers the transition temperature between the fluid and gel phases. There are two competing models for explaining the effects of sugars on membrane phase transition temperatures. One, designated the water replacement hypothesis (WRH) states that sugars hydrogen bond to phospholipid headgroups, thus hindering the fluid-gel phase transition. One version of this model suggests that certain sugars (such as trehalose) achieve the measured effects by inserting between the phospholipid head groups. An alternative model explains the observed effects of sugars in terms of the sugars effect on the hydration repulsion that develops between opposing membranes during dehydration. The hydration repulsion leads to a lateral compressive stress in the bilayer which squeezes adjacent lipids more closely together, resulting in a transition to the gel phase. When sugars are present, their osmotic and volumetric effects reduce the hydration repulsion, reduce the compressive stress in the membranes, and therefore tend to maintain the average lateral separation between lipids. This model is called the hydration forces explanation (HFE). We recently showed that neither mono- nor di

  11. Wavevector filtering through single-layer and bilayer graphene with magnetic barrier structures

    NASA Astrophysics Data System (ADS)

    Masir, M. Ramezani; Vasilopoulos, P.; Peeters, F. M.

    2008-12-01

    We show that the angular range of the transmission through magnetic barrier structures can be efficiently controlled in single-layer and bilayer graphenes and this renders the structure's efficient wavevector filters. As the number of magnetic barriers increases, this range shrinks, the gaps in the transmission versus energy become wider, and the conductance oscillates with the Fermi energy.

  12. Inverse Proximity Effect in Superconductor-ferromagnet Bilayer Structures

    SciTech Connect

    Xia, Jing

    2010-04-05

    Measurements of the polar Kerr effect using a zero-area-loop Sagnac magnetometer on Pb/Ni and Al/(Co-Pd) proximity-effect bilayers show unambiguous evidence for the 'inverse proximity effect,' in which the ferromagnet (F) induces a finite magnetization in the superconducting (S) layer. To avoid probing the magnetic effects in the ferromagnet, the superconducting layer was prepared much thicker than the light's optical penetration depth. The sign and size of the effect, as well as its temperature dependence agree with recent predictions by Bergeret et al.[1].

  13. Structure of Carbon Nanotube Porins in Lipid Bilayers: An in Situ Small-Angle X-ray Scattering (SAXS) Study.

    PubMed

    Tran, Ich C; Tunuguntla, Ramya H; Kim, Kyunghoon; Lee, Jonathan R I; Willey, Trevor M; Weiss, Thomas M; Noy, Aleksandr; van Buuren, Tony

    2016-07-13

    Carbon nanotube porins (CNTPs), small segments of carbon nanotubes capable of forming defined pores in lipid membranes, are important future components for bionanoelectronic devices as they could provide a robust analog of biological membrane channels. In order to control the incorporation of these CNT channels into lipid bilayers, it is important to understand the structure of the CNTPs before and after insertion into the lipid bilayer as well as the impact of such insertion on the bilayer structure. Here we employed a noninvasive in situ probe, small-angle X-ray scattering, to study the integration of CNT porins into dioleoylphosphatidylcholine bilayers. Our results show that CNTPs in solution are stabilized by a monolayer of lipid molecules wrapped around their outer surface. We also demonstrate that insertion of CNTPs into the lipid bilayer results in decreased bilayer thickness with the magnitude of this effect increasing with the concentration of CNTPs. PMID:27322135

  14. Bi-layered calcium phosphate cement-based composite scaffold mimicking natural bone structure

    NASA Astrophysics Data System (ADS)

    He, Fupo; Ye, Jiandong

    2013-08-01

    In this study, a core/shell bi-layered calcium phosphate cement (CPC)-based composite scaffold with adjustable compressive strength, which mimicked the structure of natural cortical/cancellous bone, was fabricated. The dense tubular CPC shell was prepared by isostatic pressing CPC powder with a specially designed mould. A porous CPC core with unidirectional lamellar pore structure was fabricated inside the cavity of dense tubular CPC shell by unidirectional freeze casting, followed by infiltration of poly(lactic-co-glycolic acid) and immobilization of collagen. The compressive strength of bi-layered CPC-based composite scaffold can be controlled by varying thickness ratio of dense layer to porous layer. Compared to the scaffold without dense shell, the pore interconnection of bi-layered scaffold was not obviously compromised because of its high unidirectional interconnectivity but poor three dimensional interconnectivity. The in vitro results showed that the rat bone marrow stromal cells attached and proliferated well on the bi-layered CPC-based composite scaffold. This novel bi-layered CPC-based composite scaffold is promising for bone repair.

  15. Effect of methyl-branched fatty acids on the structure of lipid bilayers.

    PubMed

    Poger, David; Caron, Bertrand; Mark, Alan E

    2014-12-01

    Methyl-branched fatty acids are widespread in prokaryotic membranes. Although anteiso and iso branching (that is on the antepenultimate and penultimate carbons) and the presence of multiple methyl branches in the phytanoyl chain are known to modify the thermotropic behavior and enhance the fluidity of lipid bilayers, little is known about the effect of methyl branching on the structure of lipid bilayers. In this study, molecular dynamics simulations are used to examine systematically the impact of one or more methyl branches at different positions along the sn-1 palmitoyl chain on the structural properties of a 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) lipid bilayer. It is found that methyl branching reduces lipid condensation, decreases the bilayer thickness, and lowers chain ordering. Branching also results in the formation of kinks at the branching point, thereby enhancing the fluidity of lipid bilayers. Furthermore, this effect varies in a methyl-position-dependent fashion. In the case of polymethylated chains, the simulations suggest that if the gap between the methyl groups is sufficient (two or three carbons), the effects of the methyl branches are additive and equivalent to the combined effect of the corresponding monomethyl-branched lipids. PMID:25380125

  16. Electronic band structure effects in monolayer, bilayer, and hybrid graphene structures

    NASA Astrophysics Data System (ADS)

    Puls, Conor

    Since its discovery in 2005, graphene has been the focus of intense theoretical and experimental study owing to its unique two-dimensional band structure and related electronic properties. In this thesis, we explore the electronic properties of graphene structures from several perspectives including the magnetoelectrical transport properties of monolayer graphene, gap engineering and measurements in bilayer graphene, and anomalous quantum oscillation in the monolayer-bilayer graphene hybrids. We also explored the device implications of our findings, and the application of some experimental techniques developed for the graphene work to the study of a complex oxide, Ca3Ru2O7, exhibiting properties of strongly correlated electrons. Graphene's high mobility and ballistic transport over device length scales, make it suitable for numerous applications. However, two big challenges remain in the way: maintaining high mobility in fabricated devices, and engineering a band gap to make graphene compatible with logical electronics and various optical devices. We address the first challenge by experimentally evaluating mobilities in scalable monolayer graphene-based field effect transistors (FETs) and dielectric-covered Hall bars. We find that the mobility is limited in these devices, and is roughly inversely proportional to doping. By considering interaction of graphene's Dirac fermions with local charged impurities at the interface between graphene and the top-gate dielectric, we find that Coulomb scattering is responsible for degraded mobility. Even in the cleanest devices, a band gap is still desirable for electronic applications of graphene. We address this challenge by probing the band structure of bilayer graphene, in which a field-tunable energy band gap has been theoretically proposed. We use planar tunneling spectroscopy of exfoliated bilayer graphene flakes demonstrate both measurement and control of the energy band gap. We find that both the Fermi level and

  17. Molecular structure and dynamical properties of niosome bilayers with and without cholesterol incorporation: A molecular dynamics simulation study

    NASA Astrophysics Data System (ADS)

    Ritwiset, Aksornnarong; Krongsuk, Sriprajak; Johns, Jeffrey Roy

    2016-09-01

    Niosomes are non-ionic surfactant vesicles having a bilayer structure formed by self-assembly of hydrated surfactants, usually with cholesterol incorporation. Stability and mechanical properties of niosomes strongly depend on type of non-ionic surfactants and compositions used. In this study we present the structural and dynamical properties of niosome bilayers composed of sorbitan monostearate (Span60) with 0% and 50% cholesterol compositions which are investigated by using molecular dynamics simulations. The simulations reveal that niosome bilayer without cholesterol prefer to form in the gel phase with a higher order structure, while in the presence of cholesterol the bilayer exhibits more fluidity having a less ordered structure. The niosome bilayer with 50% cholesterol inclusion shows an increase of area per lipid (∼11%) and thickness (∼39%) compared with the niosome bilayer without cholesterol. The Span60 tailgroup orientation of the niosome bilayers without cholesterol exhibits more tilt (34.5o ± 0.5) than that of the bilayer with 50% cholesterol (15.4o ± 0.8). Additionally, our results show that the addition of cholesterol to the bilayer causes the higher in lateral and transverse diffusion, as well as an increase in the hydrogen bond number between Span60 and water. Such characteristics not only enhance the niosome stability but also increase the fluidity, which are necessary for the niosomal drug delivery.

  18. Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids

    SciTech Connect

    Benedetto, Antonio; Bingham, Richard J.; Ballone, Pietro

    2015-03-28

    Molecular dynamics simulations in the NPT ensemble have been carried out to investigate the effect of two room temperature ionic liquids (RTILs), on stacks of phospholipid bilayers in water. We consider RTIL compounds consisting of chloride ([bmim][Cl]) and hexafluorophosphate ([bmim][PF{sub 6}]) salts of the 1-buthyl-3-methylimidazolium ([bmim]{sup +}) cation, while the phospholipid bilayer is made of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC). Our investigations focus on structural and dynamical properties of phospholipid and water molecules that could be probed by inelastic and quasi-elastic neutron scattering measurements. The results confirm the fast incorporation of [bmim]{sup +} into the lipid phase already observed in previous simulations, driven by the Coulomb attraction of the cation for the most electronegative oxygens in the POPC head group and by sizeable dispersion forces binding the neutral hydrocarbon tails of [bmim]{sup +} and of POPC. The [bmim]{sup +} absorption into the bilayer favours the penetration of water into POPC, causes a slight but systematic thinning of the bilayer, and further stabilises hydrogen bonds at the lipid/water interface that already in pure samples (no RTIL) display a lifetime much longer than in bulk water. On the other hand, the effect of RTILs on the diffusion constant of POPC (D{sub POPC}) does not reveal a clearly identifiable trend, since D{sub POPC} increases upon addition of [bmim][Cl] and decreases in the [bmim][PF{sub 6}] case. Moreover, because of screening, the electrostatic signature of each bilayer is only moderately affected by the addition of RTIL ions in solution. The analysis of long wavelength fluctuations of the bilayers shows that RTIL sorption causes a general decrease of the lipid/water interfacial tension and bending rigidity, pointing to the destabilizing effect of RTILs on lipid bilayers.

  19. Thermal, dynamic and structural properties of drug AT1 antagonist olmesartan in lipid bilayers.

    PubMed

    Ntountaniotis, Dimitrios; Mali, Gregor; Grdadolnik, Simona Golic; Halabalaki, Maria; Maria, Halabalaki; Skaltsounis, Alexios-Leandros; Potamitis, Constantinos; Siapi, Eleni; Chatzigeorgiou, Petros; Rappolt, Michael; Mavromoustakos, Thomas

    2011-12-01

    It is proposed that AT1 antagonists (ARBs) exert their biological action by inserting into the lipid membrane and then diffuse to the active site of AT1 receptor. Thus, lipid bilayers are expected to be actively involved and play a critical role in drug action. For this reason, the thermal, dynamic and structural effects of olmesartan alone and together with cholesterol were studied using differential scanning calorimetry (DSC), 13C magic-angle spinning (MAS) nuclear magnetic resonance (NMR), cross-polarization (CP) MAS NMR, and Raman spectroscopy as well as small- and wide angle X-ray scattering (SAXS and WAXS) on dipalmitoyl-phosphatidylcholine (DPPC) multilamellar vesicles. 13C CP/MAS spectra provided direct evidence for the incorporation of olmesartan and cholesterol in lipid bilayers. Raman and X-ray data revealed how both molecules modify the bilayer's properties. Olmesartan locates itself at the head-group region and upper segment of the lipid bilayers as 13C CP/MAS spectra show that its presence causes significant chemical shift changes mainly in the A ring of the steroidal part of cholesterol. The influence of olmesartan on DPPC/cholesterol bilayers is less pronounced. Although, olmesartan and cholesterol are residing at the same region of the lipid bilayers, due to their different sizes, display distinct impacts on the bilayer's properties. Cholesterol broadens significantly the main transition, abolishes the pre-transition, and decreases the membrane fluidity above the main transition. Olmesartan is the only so far studied ARB that increases the gauche:trans ratio in the liquid crystalline phase. These significant differences of olmesartan may in part explain its distinct pharmacological profile. PMID:21843501

  20. Phase Behavioral and Structural Properties of an Efficient Solvent-Free Model of Lipid Bilayers

    NASA Astrophysics Data System (ADS)

    Revalee, Joel; Laradji, Mohamed

    2007-03-01

    High-power computers facilitate the study of lipid bilayer membranes. Any computer model used to simulate such membranes must account for their spontaneous self- assembly due to hydrophobic interactions between lipid tails and water. This is usually done by simulating lipid molecules in explicit solvent. In such simulations most of the system is occupied by the solvent. It is therefore computationally desirable for equilibrium studies of lipid membranes to develop a model that leads to self-assembly of lipids without explicit solvent. We designed such a model, and show that its use leads to faster simulations than what can be achieved with current solvent-free models. This model utilizes soft interactions to account for hydrophobic effects (instead of the Lennard-Jones potential). Investigation of the lipids' diffusion coefficient, single-lipid orientational order parameter and internal energy as functions of temperature reveal a structural phase diagram in the membrane from a gel-like hexatic phase to a fluid phase. The characterization of membrane elastic properties from this model will also be presented.

  1. General model of phospholipid bilayers in fluid phase within the single chain mean field theory

    SciTech Connect

    Guo, Yachong; Baulin, Vladimir A.; Pogodin, Sergey

    2014-05-07

    Coarse-grained model for saturated phospholipids: 1,2-didecanoyl-sn-glycero-3-phosphocholine (DCPC), 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC), 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC), 1,2-distearoyl-sn-glycero-3-phosphocholine (DSPC) and unsaturated phospholipids: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), 1,2- dioleoyl-sn-glycero-3-phosphocholine (DOPC) is introduced within the single chain mean field theory. A single set of parameters adjusted for DMPC bilayers gives an adequate description of equilibrium and mechanical properties of a range of saturated lipid molecules that differ only in length of their hydrophobic tails and unsaturated (POPC, DOPC) phospholipids which have double bonds in the tails. A double bond is modeled with a fixed angle of 120°, while the rest of the parameters are kept the same as saturated lipids. The thickness of the bilayer and its hydrophobic core, the compressibility, and the equilibrium area per lipid correspond to experimentally measured values for each lipid, changing linearly with the length of the tail. The model for unsaturated phospholipids also fetches main thermodynamical properties of the bilayers. This model is used for an accurate estimation of the free energies of the compressed or stretched bilayers in stacks or multilayers and gives reasonable estimates for free energies. The proposed model may further be used for studies of mixtures of lipids, small molecule inclusions, interactions of bilayers with embedded proteins.

  2. Particle-based simulations of bilayer membranes: self-assembly, structural analysis, and shock-wave damage

    NASA Astrophysics Data System (ADS)

    Steinhauser, Martin O.; Schindler, Tanja

    2016-08-01

    We report on the results of particle-based, coarse-grained molecular dynamics simulations of amphiphilic lipid molecules in aqueous environment where the membrane structures at equilibrium are subsequently exposed to strong shock waves, and their damage is analyzed. The lipid molecules self-assemble from unbiased random initial configurations to form stable bilayer membranes, including closed vesicles. During self-assembly of lipid molecules, we observe several stages of clustering, starting with many small clusters of lipids, gradually merging together to finally form one single bilayer membrane. We find that the clustering of lipids sensitively depends on the hydrophobic interaction h_c of the lipid tails in our model and on temperature T of the system. The self-assembled bilayer membranes are quantitatively analyzed at equilibrium with respect to their degree of order and their local structure. We also show that—by analyzing the membrane fluctuations and using a linearized theory— we obtain area compression moduli K_A and bending stiffnesses κ_B for our bilayer membranes which are within the experimental range of in vivo and in vitro measurements of biological membranes. We also discuss the density profile and the pair correlation function of our model membranes at equilibrium which has not been done in previous studies of particle-based membrane models. Furthermore, we present a detailed phase diagram of our lipid model that exhibits a sol-gel transition between quasi-solid and fluid domains, and domains where no self-assembly of lipids occurs. In addition, we present in the phase diagram the conditions for temperature T and hydrophobicity h_c of the lipid tails of our model to form closed vesicles. The stable bilayer membranes obtained at equilibrium are then subjected to strong shock waves in a shock tube setup, and we investigate the damage in the membranes due to their interaction with shock waves. Here, we find a transition from self

  3. The influence of hyaluronan on the structure of a DPPC-bilayer under high pressures.

    PubMed

    Zander, Thomas; Wieland, D C Florian; Raj, Akanksha; Wang, Min; Nowak, Benedikt; Krywka, Christina; Dėdinaitė, Andra; Claesson, Per Martin; Garamus, Vasil M; Schreyer, Andreas; Willumeit-Römer, Regine

    2016-06-01

    The superior lubrication properties of synovial joints have inspired many studies aiming at uncovering the molecular mechanisms which give rise to low friction and wear. However, the mechanisms are not fully understood yet, and, in particular, it has not been elucidated how the biolubricants present at the interface of cartilage respond to high pressures, which arise during high loads of joints. In this study we utilize a simple model system composed of two biomolecules that have been implied as being important for joint lubrication. It consists of a solid supported dipalmitoylphosphatidylcholin (DPPC) bilayer, which was formed via vesicles fusion on a flat Si wafer, and the anionic polysaccharide hyaluronan (HA). We first characterized the structure of the HA layer that adsorbed to the DPPC bilayers at ambient pressure and different temperatures using X-ray reflectivity (XRR) measurements. Next, XRR was utilized to evaluate the response of the system to high hydrostatic pressures, up to 2kbar (200MPa), at three different temperatures. By means of fluorescence microscopy images the distribution of DPPC and HA on the surface was visualized. Our data suggest that HA adsorbs to the headgroup region that is oriented towards the water side of the supported bilayer. Phase transitions of the bilayer in response to temperature and pressure changes were also observed in presence and absence of HA. Our results reveal a higher stability against high hydrostatic pressures for DPPC/HA composite layers compared to that of the DPPC bilayer in absence of HA. PMID:26954090

  4. Monolayer-to-bilayer transformation of silicenes and their structural analysis

    NASA Astrophysics Data System (ADS)

    Yaokawa, Ritsuko; Ohsuna, Tetsu; Morishita, Tetsuya; Hayasaka, Yuichiro; Spencer, Michelle J. S.; Nakano, Hideyuki

    2016-02-01

    Silicene, a two-dimensional honeycomb network of silicon atoms like graphene, holds great potential as a key material in the next generation of electronics; however, its use in more demanding applications is prevented because of its instability under ambient conditions. Here we report three types of bilayer silicenes that form after treating calcium-intercalated monolayer silicene (CaSi2) with a BF4- -based ionic liquid. The bilayer silicenes that are obtained are sandwiched between planar crystals of CaF2 and/or CaSi2, with one of the bilayer silicenes being a new allotrope of silicon, containing four-, five- and six-membered sp3 silicon rings. The number of unsaturated silicon bonds in the structure is reduced compared with monolayer silicene. Additionally, the bandgap opens to 1.08 eV and is indirect; this is in contrast to monolayer silicene which is a zero-gap semiconductor.

  5. Monolayer-to-bilayer transformation of silicenes and their structural analysis.

    PubMed

    Yaokawa, Ritsuko; Ohsuna, Tetsu; Morishita, Tetsuya; Hayasaka, Yuichiro; Spencer, Michelle J S; Nakano, Hideyuki

    2016-01-01

    Silicene, a two-dimensional honeycomb network of silicon atoms like graphene, holds great potential as a key material in the next generation of electronics; however, its use in more demanding applications is prevented because of its instability under ambient conditions. Here we report three types of bilayer silicenes that form after treating calcium-intercalated monolayer silicene (CaSi2) with a BF4(-) -based ionic liquid. The bilayer silicenes that are obtained are sandwiched between planar crystals of CaF2 and/or CaSi2, with one of the bilayer silicenes being a new allotrope of silicon, containing four-, five- and six-membered sp(3) silicon rings. The number of unsaturated silicon bonds in the structure is reduced compared with monolayer silicene. Additionally, the bandgap opens to 1.08 eV and is indirect; this is in contrast to monolayer silicene which is a zero-gap semiconductor. PMID:26847858

  6. Dependency of {gamma}-secretase complex activity on the structural integrity of the bilayer

    SciTech Connect

    Zhou, Hua; Zhou, Shuxia; Walian, Peter J.; Jap, Bing K.

    2010-11-12

    Research highlights: {yields} Partial solubilization of membranes with CHAPSO can increase {gamma}-secretase activity. {yields} Completely solubilized {gamma}-secretase is inactive. {yields} Purified {gamma}-secretase regains activity after reconstitution into lipid bilayers. {yields} A broad range of detergents can be used to successfully reconstitute {gamma}-secretase. -- Abstract: {gamma}-secretase is a membrane protein complex associated with the production of A{beta} peptides that are pathogenic in Alzheimer's disease. We have characterized the activity of {gamma}-secretase complexes under a variety of detergent solubilization and reconstitution conditions, and the structural state of proteoliposomes by electron microscopy. We found that {gamma}-secretase activity is highly dependent on the physical state or integrity of the membrane bilayer - partial solubilization may increase activity while complete solubilization will abolish it. The activity of well-solubilized {gamma}-secretase can be restored to near native levels when properly reconstituted into a lipid bilayer environment.

  7. Monolayer-to-bilayer transformation of silicenes and their structural analysis

    PubMed Central

    Yaokawa, Ritsuko; Ohsuna, Tetsu; Morishita, Tetsuya; Hayasaka, Yuichiro; Spencer, Michelle J. S.; Nakano, Hideyuki

    2016-01-01

    Silicene, a two-dimensional honeycomb network of silicon atoms like graphene, holds great potential as a key material in the next generation of electronics; however, its use in more demanding applications is prevented because of its instability under ambient conditions. Here we report three types of bilayer silicenes that form after treating calcium-intercalated monolayer silicene (CaSi2) with a BF4− -based ionic liquid. The bilayer silicenes that are obtained are sandwiched between planar crystals of CaF2 and/or CaSi2, with one of the bilayer silicenes being a new allotrope of silicon, containing four-, five- and six-membered sp3 silicon rings. The number of unsaturated silicon bonds in the structure is reduced compared with monolayer silicene. Additionally, the bandgap opens to 1.08 eV and is indirect; this is in contrast to monolayer silicene which is a zero-gap semiconductor. PMID:26847858

  8. Advances in the use of nanoscale bilayers to study membrane protein structure and function.

    PubMed

    Malhotra, Ketan; Alder, Nathan N

    2014-10-01

    Within the last decade, nanoscale lipid bilayers have emerged as powerful experimental systems in the analysis of membrane proteins (MPs) for both basic and applied research. These discoidal lipid lamellae are stabilized by annuli of specially engineered amphipathic polypeptides (nanodiscs) or polymers (SMALPs/Lipodisqs®). As biomembrane mimetics, they are well suited for the reconstitution of MPs within a controlled lipid environment. Moreover, because they are water-soluble, they are amenable to solution-based biochemical and biophysical experimentation. Hence, due to their solubility, size, stability, and monodispersity, nanoscale lipid bilayers offer technical advantages over more traditional MP analytic approaches such as detergent solubilization and reconstitution into lipid vesicles. In this article, we review some of the most recent advances in the synthesis of polypeptide- and polymer-bound nanoscale lipid bilayers and their application in the study of MP structure and function. PMID:25023464

  9. Combined effects of bilayer structure and ion substitutions on bismuth ferrite thin films

    NASA Astrophysics Data System (ADS)

    Wu, Jiagang; Wang, John; Xiao, Dingquan; Zhu, Jianguo

    2011-04-01

    To understanding the combined effects of bilayer structure and ion substitutions on electrical behavior of BiFeO3 thin films, the Bi0.90La0.10Fe0.90Zn0.10O3/Bi0.90La0.10Fe0.90Sn0.10O3 bilayers with different thickness ratios were fabricated on SrRuO3/Pt/TiO2/SiO2/Si(100) substrates by radio frequency sputtering. Their dielectric constant increases and the fatigue endurance becomes better with increasing Bi0.90La0.10Fe0.90Zn0.10O3 thickness ratios. The bilayer with the thickness ratio of 210: 90 exhibits a high remanent polarization, and a better fatigue behavior is induced by higher driving electric fields and frequencies.

  10. Determination of the electronic structure of bilayer graphene from infrared spectroscopy results

    SciTech Connect

    Zhang, L. M.; Li, Z. Q.; Basov, D. N.; Fogler, M. M.; Hao, Z.; Martin, Michael C.

    2008-11-12

    We present an experimental study of the infrared conductivity, transmission, and reflection of a gated bilayer graphene and their theoretical analysis within the Slonczewski-Weiss-McClure (SWMc) model. The infrared response is shown to be governed by the interplay of the interband and the intraband transitions among the four bands of the bilayer. The position of the main conductivity peak at thecharge-neutrality point is determined by the interlayer tunneling frequency. The shift of this peak as a function of the gate voltage gives information about less known parameters of the SWMc model such as those responsible for the electron-hole and sublattice asymmetries. These parameter values are shown to be consistent with recent electronic structure calculations for the bilayer graphene and the SWMc parameters commonly used for the bulk graphite.

  11. Oligomerization state and supramolecular structure of the HIV-1 Vpu protein transmembrane segment in phospholipid bilayers

    PubMed Central

    Lu, Jun-Xia; Sharpe, Simon; Ghirlando, Rodolfo; Yau, Wai-Ming; Tycko, Robert

    2010-01-01

    HIV-1 Vpu is an 81-residue protein with a single N-terminal transmembrane (TM) helical segment that is involved in the release of new virions from host cell membranes. Vpu and its TM segment form ion channels in phospholipid bilayers, presumably by oligomerization of TM helices into a pore-like structure. We describe measurements that provide new constraints on the oligomerization state and supramolecular structure of residues 1–40 of Vpu (Vpu1–40), including analytical ultracentrifugation measurements to investigate oligomerization in detergent micelles, photo-induced crosslinking experiments to investigate oligomerization in bilayers, and solid-state nuclear magnetic resonance measurements to obtain constraints on intermolecular contacts between and orientations of TM helices in bilayers. From these data, we develop molecular models for Vpu TM oligomers. The data indicate that a variety of oligomers coexist in phospholipid bilayers, so that a unique supramolecular structure can not be defined. Nonetheless, since oligomers of various sizes have similar intermolecular contacts and orientations, molecular models developed from our data are most likely representative of Vpu TM oligomers that exist in host cell membranes. PMID:20669237

  12. An unconventional bilayer ice structure on a NaCl(001) film

    NASA Astrophysics Data System (ADS)

    Chen, Ji; Guo, Jing; Meng, Xiangzhi; Peng, Jinbo; Sheng, Jiming; Xu, Limei; Jiang, Ying; Li, Xin-Zheng; Wang, En-Ge

    2014-05-01

    Water-solid interactions are of broad importance both in nature and technology. The hexagonal bilayer model based on the Bernal-Fowler-Pauling ice rules has been widely adopted to describe water structuring at interfaces. Using a cryogenic scanning tunnelling microscope, here we report a new type of two-dimensional ice-like bilayer structure built from cyclic water tetramers on an insulating NaCl(001) film, which is completely beyond this conventional bilayer picture. A novel bridging mechanism allows the interconnection of water tetramers to form chains, flakes and eventually a two-dimensional extended ice bilayer containing a regular array of Bjerrum D-type defects. Ab initio density functional theory calculations substantiate this bridging growth mode and reveal a striking proton-disordered ice structure. The formation of the periodic Bjerrum defects with unusually high density may have a crucial role as H donor sites in directing multilayer ice growth and in catalysing heterogeneous chemical reactions on water-coated salt surfaces.

  13. Theory of magnetoelectric effect in a bilayer magnetostrictive-piezoelectric structure

    NASA Astrophysics Data System (ADS)

    Filippov, D. A.; Galichyan, T. A.

    2013-11-01

    A theory of the magnetoelectric effect in a bilayer magnetostrictive-piezoelectric structure is presented. As objects of research, structures in the form of nickel-lead zirconate-titanate and permendur-lead zirconate-titanate based plates are chosen. Joint solution of the motion equation for a magnetostrictive and piezoelectric medium and of the constitutive equations yields an expression for the magnetoelectric voltage coefficient in the region of electromechanical resonance.

  14. Fluid control structures in microfluidic devices

    NASA Technical Reports Server (NTRS)

    Mathies, Richard A. (Inventor); Grover, William H. (Inventor); Skelley, Alison (Inventor); Lagally, Eric (Inventor); Liu, Chung N. (Inventor)

    2008-01-01

    Methods and apparatus for implementing microfluidic analysis devices are provided. A monolithic elastomer membrane associated with an integrated pneumatic manifold allows the placement and actuation of a variety of fluid control structures, such as structures for pumping, isolating, mixing, routing, merging, splitting, preparing, and storing volumes of fluid. The fluid control structures can be used to implement a variety of sample introduction, preparation, processing, and storage techniques.

  15. Fluid control structures in microfluidic devices

    DOEpatents

    Mathies, Richard A.; Grover, William H.; Skelley, Alison; Lagally, Eric; Liu, Chung N.

    2008-11-04

    Methods and apparatus for implementing microfluidic analysis devices are provided. A monolithic elastomer membrane associated with an integrated pneumatic manifold allows the placement and actuation of a variety of fluid control structures, such as structures for pumping, isolating, mixing, routing, merging, splitting, preparing, and storing volumes of fluid. The fluid control structures can be used to implement a variety of sample introduction, preparation, processing, and storage techniques.

  16. D IR Line Shapes for Determining the Structure of a Peptide in a Bilayer

    NASA Astrophysics Data System (ADS)

    Woys, Ann Marie; Lin, Y. S.; Skinner, J. S.; Zanni, M. T.; Reddy, A. S.; de Pablo, J. J.

    2010-06-01

    Structure of the antimicrobial peptide, ovispirin, on a lipid bilayer was determined using 2D IR spectroscopy and spectra calculated from molecular dynamics simulations. Ovispirin is an 18 residue amphipathic peptide that binds parallel to the membrane in a mostly alpha helical conformation. 15 of the 18 residues were ^1^3C^1^8O isotopically labeled on the backbone to isolate the amide I vibration at each position. 2D IR spectra were collected for each labeled peptide in 3:1 POPC/POPG vesicles, and peak width along the diagonal was measured. The diagonal line width is sensitive to the vibrator's electrostatic environment, which varies through the bilayer. We observe an oscillatory line width spanning 10 to 24 cm-1 and with a period of nearly 3.6 residues. To further investigate the position of ovispirin in a bilayer, molecular dynamics simulations determined the peptide depth to be just below the lipid headgroups. The trajectory of ovispirin at this depth was used to calculate 2D IR spectra, from which the diagonal line width is measured. Both experimental and simulated line widths are similar in periodicity and suggest a kink in the peptide backbone and the tilt in the bilayer. A. Woys, Y. S. Lin, A. S. Reddy, W. Xiong, J. J. de Pablo, J. S. Skinner, and M. T. Zanni, JACS 132, 2832-2838 (2010).

  17. Mitochondrial phospholipid bilayer structure is ruined after liver oxidative injury in vivo.

    PubMed

    Megli, Francesco M; Sabatini, Karen

    2004-08-27

    The purpose of this study was to investigate whether, after oxidative injury in vivo, liver mitochondrial phospholipids suffered from structural defects similar to those we have previously observed after either chemical oxidation or respiration state IV incubation of isolated mitochondria in vitro. Oxidative injury of the liver was simulated by endogastric administration of CCl4 to rats in variable amounts for different times, under various conditions. Measurements of the phospholipid bilayer packing order were carried out by electron paramagnetic resonance (EPR) spectrometry of oriented planar samples of phospholipids extracted from liver mitochondria, spin labeled with 5-doxylstearoyl-lecithin. Disordering of the bilayer was revealed by the anisotropy loss of EPR spectra and reached a maximum value 4.5 h after CCl4 administration, vanishing thereafter. The observed disorder also increased with the amount of CCl4 administered, showing distinct dose-dependence, while administration of resveratrol soon after carbon tetrachloride decreased bilayer disordering by 50%. On the contrary, the order parameter S of spin labeled lecithin in isolated mitochondrial membranes from intoxicated rats revealed no change in membrane fluidity after oxidative stress. It is concluded that the phospholipid damage leading to disturbed bilayer geometry after oxidative attack already observed in model membranes and in isolated mitochondria in vitro also occurs in a simulated pathological state in vivo, indicating its possible occurrence also in real oxidative stress-linked pathologies as a contribution to the onset/sustaining of related diseases. PMID:15327977

  18. Effect of shear stress on electromagnetic behaviors in superconductor-ferromagnetic bilayer structure

    NASA Astrophysics Data System (ADS)

    Yong, Huadong; Zhao, Meng; Jing, Ze; Zhou, Youhe

    2014-09-01

    In this paper, the electromagnetic response and shielding behaviour of superconductor-ferromagnetic bilayer structure are studied. The magnetomechanical coupling in ferromagnetic materials is also considered. Based on the linear piezomagnetic coupling model and anti-plane shear deformation, the current density and magnetic field in superconducting strip are obtained firstly. The effect of shear stress on the magnetization of strip is discussed. Then, we consider the magnetic cloak for superconductor-ferromagnetic bilayer structure. The magnetic permeability of ferromagnetic material is obtained for perfect cloaking in uniform magnetic field with magnetomechanical coupling in ferromagnet. The simulation results show that the electromagnetic response in superconductors will change by applying the stress only to the ferromagnetic material. In addition, the performance of invisibility of structure for non-uniform field will be affected by mechanical stress. It may provide a method to achieve tunability of superconducting properties with mechanical loadings.

  19. A Bilayered Structure Comprised of Functionalized Carbon Nanotubes for Desalination by Membrane Distillation.

    PubMed

    Bhadra, Madhuleena; Roy, Sagar; Mitra, Somenath

    2016-08-01

    The development of a novel carbon nanotube (CNT) immobilized membrane comprised of a double-layer structure is presented for water desalination by membrane distillation. The bilayered structure is comprised of CNTs functionalized with a hydrophobic octadecyl amine group on the feed side and carboxylated CNTs on the permeate side. The latter is more hydrophilic. The hydrophobic CNTs provide higher water vapor permeation, while the hydrophilic CNTs facilitate the condensation of water vapor. Together, these led to superior performance, and flux in a direct contact membrane distillation mode was found to be as high as 121 kg/m(2)h at 80 °C. The bilayered membrane represented an enhancement of 70% over the unmodified membrane and 37% over a membrane which had a monolayered structure where only the feed side was CNT-modified. PMID:27387851

  20. Exchange-bias in amorphous ferromagnetic and polycrystalline antiferromagnetic bilayers: Structural study and micromagnetic modeling

    NASA Astrophysics Data System (ADS)

    Kohn, A.; Dean, J.; Kovacs, A.; Zeltser, A.; Carey, M. J.; Geiger, D.; Hrkac, G.; Schrefl, T.; Allwood, D.

    2011-04-01

    We study the role of the structure of antiferromagnetic polycrystalline metallic films in determining the magnetic properties of an exchange-coupled amorphous ferromagnetic layer. The bilayers are sputter-deposited, highly textured {111} Ir22Mn78 and Co65.5Fe14.5B20 thin films. We focus on structural characterization of Ir22Mn78 as a function of layer thickness in the range having the strongest influence over the exchange-bias field and training effect. We have used transmission electron microscopy to characterize defects in the form of interface steps and roughness, interdiffusion, twin- and grain-boundaries. Such defects can result in uncompensated magnetic spins in the antiferromagnet, which then contribute to exchange-bias. These experimental results form the basis of a general model, which uses finite element micromagnetic simulations. The model incorporates the experimental structural parameters of the bilayer by implementing a surface integral technique that allows numerical calculations to solve the transition from an amorphous to a granular structure. As a result, a detailed calculation of the underlying magnetic structure within the antiferromagnetic material is achieved. These calculations are in good agreement with micromagnetic imaging using Lorentz transmission electron microscopy and the macro-magnetic properties of these bilayers.

  1. Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne

    NASA Astrophysics Data System (ADS)

    Behzad, Somayeh

    2016-09-01

    Monolayer α-graphyne is a new two-dimensional carbon allotrope with many special features. In this work the electronic properties of AA- and AB-stacked bilayers of this material and then the optical properties are studied, using first principle plane wave method. The electronic spectrum has two Dirac cones for AA stacked bilayer α-graphyne. For AB-stacked bilayer, the interlayer interaction changes the linear bands into parabolic bands. The optical spectra of the most stable AB-stacked bilayer closely resemble to that of the monolayer, except for small shifts of peak positions and increasing of their intensity. For AB-stacked bilayer, a pronounced peak has been found at low energies under the perpendicular polarization. This peak can be clearly ascribed to the transitions at the Dirac point as a result of the small degeneracy lift in the band structure.

  2. Superhard behaviour, low residual stress, and unique structure in diamond-like carbon films by simple bilayer approach

    NASA Astrophysics Data System (ADS)

    Dwivedi, Neeraj; Kumar, Sushil; Malik, Hitendra K.

    2012-07-01

    Simple bilayer approach is proposed for synthesizing hard and superhard diamond-like carbon (DLC) coatings with reduced residual stress. For this, M/DLC bilayer (M = Ti and Cu) structures are grown using hybrid system involving radio frequency (RF)-sputtering and RF-plasma enhanced chemical vapor deposition techniques. Ti/DLC bilayer deposited at negative self bias of 100 V shows superhard behaviour with hardness (H) as 49 GPa. Cu/DLC bilayer grown at self bias of 100 V exhibits hard behaviour with H as 22.8 GPa. The hardness of Ti/DLC (Cu/DLC) bilayer gets changed from superhard (hard) to hard (moderate hard) regime, when the self bias is raised to 300 V. Residual stress in Ti/DLC (Cu/DLC) bilayer is found to be significantly low that varies in the range of 1 GPa-1.65 GPa (0.8 GPa-1.6 GPa). The microstructure and morphology are studied by Raman spectroscopy, scanning electron microscopy (SEM), and atomic force microscopy (AFM). SEM and AFM pictures reveal the creation of nanostructured features in the deposited bilayers. Raman, SEM, and AFM analyses are correlated with the nano-mechanical properties. Owing to excellent nano-mechanical properties, these bilayers can find their direct industrial applications as hard and protective coatings.

  3. Superhard behaviour, low residual stress, and unique structure in diamond-like carbon films by simple bilayer approach

    SciTech Connect

    Dwivedi, Neeraj; Kumar, Sushil; Malik, Hitendra K.

    2012-07-15

    Simple bilayer approach is proposed for synthesizing hard and superhard diamond-like carbon (DLC) coatings with reduced residual stress. For this, M/DLC bilayer (M = Ti and Cu) structures are grown using hybrid system involving radio frequency (RF)-sputtering and RF-plasma enhanced chemical vapor deposition techniques. Ti/DLC bilayer deposited at negative self bias of 100 V shows superhard behaviour with hardness (H) as 49 GPa. Cu/DLC bilayer grown at self bias of 100 V exhibits hard behaviour with H as 22.8 GPa. The hardness of Ti/DLC (Cu/DLC) bilayer gets changed from superhard (hard) to hard (moderate hard) regime, when the self bias is raised to 300 V. Residual stress in Ti/DLC (Cu/DLC) bilayer is found to be significantly low that varies in the range of 1 GPa-1.65 GPa (0.8 GPa-1.6 GPa). The microstructure and morphology are studied by Raman spectroscopy, scanning electron microscopy (SEM), and atomic force microscopy (AFM). SEM and AFM pictures reveal the creation of nanostructured features in the deposited bilayers. Raman, SEM, and AFM analyses are correlated with the nano-mechanical properties. Owing to excellent nano-mechanical properties, these bilayers can find their direct industrial applications as hard and protective coatings.

  4. Electronic Structure of Bilayer Graphene Nanoribbon and Its Device Application: A Computational Study

    NASA Astrophysics Data System (ADS)

    Lam, Kai-Tak; Liang, Gengchiau

    Two-dimensional monolayer graphene has the unique electrical and physical properties which can be exploited in new device structures. However, its application in field-effect device structure is limited due to its semi-metal nature. Therefore, a lot of research efforts have been focussed on introducing an energy bandgap in the electronic structure. For example, a commonly studied method involves cutting two-dimensional graphene into one-dimensional narrow ribbons (graphene nanoribbons), where the spatial quantum confinement introduced by the physical edges generates an energy bandgap that is closely related to the width and edge configurations of the ribbon. Similarly for a bilayer graphene, an energy bandgap can also be obtained like the monolayer graphene nanoribbons, and be further controlled by varying its interlayer distance. In this chapter, a review of the electronic structure of monolayer graphene nanoribbon is presented and the study on the bilayer counterpart is subsequently discussed. Furthermore, based on the electrical properties of the bilayer graphene nanoribbon, the device performance of the Schottky barrier diode is investigated. Lastly, a nanoelectromechanical (NEM) switch based on the floating gate design is presented and discussed.

  5. Voltage-impulse-induced nonvolatile tunable magnetoelectric inductor based on multiferroic bilayer structure

    NASA Astrophysics Data System (ADS)

    Su, Hua; Tang, Xiaoli; Zhang, Huaiwu; Sun, Nian X.

    2016-07-01

    In this study, we developed a voltage-impulse-induced nonvolatile tunable magnetoelectric inductor, which used an amorphous magnetic ribbon/lead zirconate titanate (PZT) multiferroic bilayer structure as a magnetic core. The PZT substrate, which contained defect dipoles through acceptor doping, was used in the bilayer structure to obtain an asymmetric strain–E “butterfly” curve. Different and stable voltage-impulse-induced in-plane residual stain states could be obtained by applying specific voltage impulse excitation modes. These residual strain states induced a nonvolatile inductance variation in the inductor through strain-mediated magnetoelectric coupling. This method provided a promising approach to realize nonvolatile tunable inductors for miniaturized circuits and systems.

  6. Microfluidic anodization of aluminum films for the fabrication of nanoporous lipid bilayer support structures

    PubMed Central

    Bhattacharya, Jaydeep; Kisner, Alexandre; Offenhäusser, Andreas

    2011-01-01

    Summary Solid state nanoporous membranes show great potential as support structures for biointerfaces. In this paper, we present a technique for fabricating nanoporous alumina membranes under constant-flow conditions in a microfluidic environment. This approach allows the direct integration of the fabrication process into a microfluidic setup for performing biological experiments without the need to transfer the brittle nanoporous material. We demonstrate this technique by using the same microfluidic system for membrane fabrication and subsequent liposome fusion onto the nanoporous support structure. The resulting bilayer formation is monitored by impedance spectroscopy across the nanoporous alumina membrane in real-time. Our approach offers a simple and efficient methodology to investigate the activity of transmembrane proteins or ion diffusion across membrane bilayers. PMID:21977420

  7. Improve the operational stability of the inverted organic solar cells using bilayer metal oxide structure.

    PubMed

    Chang, Jingjing; Lin, Zhenhua; Jiang, Changyun; Zhang, Jie; Zhu, Chunxiang; Wu, Jishan

    2014-11-12

    Operational stability is a big obstacle for the application of inverted organic solar cells (OSCs), however, less talked about in the research reports. Due to photoinduced degradation of the metal oxide interlayer, which can cause shunts generation and degeneration in ZnO interlayer, a significant degradation of open circuit voltage (Voc) and fill factor (FF) has been observed by in situ periodic measurements of the device current density-voltage (J-V) curves with light illumination. By combining TiOx and ZnO to form bilayer structures on ITO, the photovoltaic performance is improved and the photoinduced degradation is reduced. It was found that the device based on ZnO/TiOx bilayer structure achieved better operational stability as compared to that with ZnO or TiOx interlayer. PMID:25299062

  8. Structure elucidation of membrane-associated peptides and proteins in oriented bilayers by solid-state NMR spectroscopy.

    PubMed

    Naito, Akira

    2009-10-01

    Solid-state NMR using magnetically oriented bilayer systems provides useful information on the structure and orientation of peptides and proteins bound to lipid bilayers. The ordering of the lipid bilayer along the magnetic field can be achieved in two ways. First, lipid can be macroscopically oriented by pressing lipid-water dispersion between flat glass plates, which is called a mechanically aligned system. Second, lipid molecules themselves can be aligned spontaneously in the magnetic field because of their diamagnetic anisotropy by forming bicelles or magnetically oriented vesicle systems. Structure and orientation of the membrane-associated peptides and proteins can be achieved by analyzing structural constraints obtained from anisotropic chemical shift interactions such as chemical shift oscillation or nuclear dipolar interactions such as dipolar wave and a combination of them such as PISA wheel. Detailed structure elucidation of various kinds of membrane peptides and proteins in such oriented bilayers is presented. PMID:19647984

  9. The influence of the adhesive bonding on the magnetoelectric effect in bilayer magnetostrictive-piezoelectric structure

    NASA Astrophysics Data System (ADS)

    Galichyan, T. A.; Filippov, D. A.

    2014-12-01

    The influence of the interlayer adhesive bonding is considered in bilayer magnetostrictive-piezoelectric structure. The expression for the frequency dependence of the magnetoelectric voltage coefficient in the electromechanical resonance region is obtained using the simultaneous solution of the motion equations for the magnetostrict- ive, adhesive, piezoelectric phases and material equations. It is shown that in the passage to the limits this expression for the coefficient transforms to the expression for ideal connection between the layers.

  10. Tunable mesoporous bilayer photonic resins with chiral nematic structures and actuator properties.

    PubMed

    Khan, Mostofa K; Hamad, Wadood Y; Maclachlan, Mark J

    2014-04-16

    Chiral nematic structures with different helical pitch from layer to layer are embedded into phenol-formaldehyde bilayer resin composite films using cellulose nanocrystals (CNCs) as templates. Selective removal of CNCs results in mesoporous resins with different pore size and helical pitch between the layers. Consequently, these materials exhibit photonic properties by selectively reflecting lights of two different wavelengths and concomitant actuation properties. PMID:24446312

  11. Far field coherent thermal emission from a bilayer structure

    NASA Astrophysics Data System (ADS)

    Drevillon, J.; Joulain, K.; Ben-Abdallah, P.; Nefzaoui, E.

    2011-02-01

    Recent years, there has been an increased interest in the conception of micro/nanostructures with unusual radiative properties, far away from those of blackbody, especially thermal sources with temporal and/or spatial coherent emission. Such structures are indeed extremely interesting for energy conversion systems, radiative cooling devices, etc. The present study numerically investigates temporal coherent emission from a very simple structure composed of one layer of germanium and one of silicon carbide. Our investigation shows that, for well-defined thicknesses, this two-layer structure is able to emit in narrow spectral peak.

  12. The effect of spin-orbit coupling in band structure and edge states of bilayer graphene

    SciTech Connect

    Sahdan, Muhammad Fauzi; Darma, Yudi

    2015-04-16

    Topological insulators are predicted to be useful ranging from spintronics to quantum computation. Graphene was first predicted to be the precursor of topological insulator by Kane-Mele. They developed a Hamiltonian model to describe the gap opening in graphene. In this work, we investigate the band structure of bilayer grapheme and also its edge states by using this model with analytical approach. The results of our calculation show that the gap opening occurs at K and K’ point in bilayer graphene.In addition, a pair of gapless edge modes occurs both in the zigzag and arm-chair configurations are no longer exist. There are gap created at the edge even though thery are very small.

  13. Structure and magnetism of Mn, Fe, or Co adatoms on monolayer and bilayer black phosphorus

    NASA Astrophysics Data System (ADS)

    Wang, Hongbo; Zhu, Shasha; Fan, Fengren; Li, Zhengwei; Wu, Hua

    2016-03-01

    Black phosphorus (BP) is an emergent layered material and is currently explored for its potential applications in nanoelectronics. Here using density functional calculations, we investigate the structure and magnetism of transition metal (TM) adatoms (Mn, Fe, and Co) on the monolayer and bilayer BP. We find that while the TM adatoms prefer to occupy a valley site of the puckered monolayer BP and have a low-spin magnetic state, they could move to an interlayer interstitial site of the bilayer BP and turn into a high-spin state. In particular, Mn adatom at the valley site of monolayer BP has also a metastable high-spin state, and moreover, a low-spin to high-spin magnetic transition can readily be induced by a strain along the armchair direction. Then Mn adsorbed BP monolayer has a strain-tuning spin switch.

  14. Biopolymer-Lipid Bilayer Interaction Modulates the Physical Properties of Liposomes: Mechanism and Structure.

    PubMed

    Tan, Chen; Zhang, Yating; Abbas, Shabbar; Feng, Biao; Zhang, Xiaoming; Xia, Wenshui; Xia, Shuqin

    2015-08-19

    This study was conducted to elucidate the conformational dependence of the modulating ability of chitosan, a positively charged biopolymer, on a new type of liposome composed of mixed lipids including egg yolk phosphatidylcholine (EYPC) and nonionic surfactant (Tween 80). Analysis of the dynamic and structure of bilayer membrane upon interaction with chitosan by fluorescence and electron paramagnetic resonance techniques demonstrated that, in addition to providing a physical barrier for the membrane surface, the adsorption of chitosan extended and crimped chains rigidified the lipid membrane. However, the decrease in relative microviscosity and order parameter suggested that the presence of chitosan coils disturbed the membrane organization. It was also noted that the increase of fluidity in the lipid bilayer center was not pronounced, indicating the shallow penetration of coils into the hydrophobic interior of bilayer. Microscopic observations revealed that chitosan adsorption not only affected the morphology of liposomes but also modulated the particle aggregation and fusion. Especially, a number of very heterogeneous particles were visualized, which tended to confirm the role of chitosan coils as a "polymeric surfactant". In addition to particle deformation, the membrane permeability was also tuned. These findings may provide a new perspective to understand the physiological functionality of biopolymer and design biopolymer-liposome composite structures as delivery systems for bioactive components. PMID:26173584

  15. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling

    NASA Astrophysics Data System (ADS)

    Pera, H.; Kleijn, J. M.; Leermakers, F. A. M.

    2014-02-01

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus kc and bar{k} and the preferred monolayer curvature J_0^m, and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of kc and the area compression modulus kA are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for bar{k} and J_0^m can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both bar{k} and J_0^m change sign with relevant parameter changes. Although typically bar{k}<0, membranes can form stable cubic phases when the Gaussian bending modulus becomes positive, which occurs with membranes composed of PC lipids with long tails. Similarly, negative monolayer curvatures appear when a small head group such as PE is combined with long lipid tails, which hints towards the stability of inverse hexagonal phases at the cost of the bilayer topology. To prevent the destabilisation of bilayers, PG lipids can be mixed into these PC or PE lipid membranes. Progressive loading of bilayers with PG lipids lead to highly charged membranes, resulting in J_0^m ≫ 0, especially at low ionic strengths. We anticipate that these changes lead to unstable membranes

  16. Structure and thermotropic properties of 1-stearoyl-2-acetyl-phosphatidylcholine bilayer membranes.

    PubMed

    Shah, J; Duclos, R I; Shipley, G G

    1994-05-01

    The structural and thermotropic properties of 1-stearoyl-2-acetyl-phosphatidylcholine (C(18):C(2)-PC) were studied as a function of hydration. A combination of differential scanning calorimetry and x-ray diffraction techniques have been used to investigate the phase behavior of C(18):C(2)-PC. At low hydration (e.g., 20% H2O), the differential scanning calorimetry heating curve shows a single reversible endothermic transition at 44.6 degrees C with transition enthalpy delta H = 6.4 kcal/mol. The x-ray diffraction pattern at -8 degrees C shows a lamellar structure with a small bilayer periodicity d = 46.3 A and two wide angle reflections at 4.3 and 3.95 A, characteristic of a tilted chain, L beta' bilayer gel structure. Above the main transition temperature, a liquid crystalline L alpha phase is observed with d = 53.3 A. Electron density profiles at 20% hydration suggest that C(18):C(2)-PC forms a fully interdigitated bilayer at -8 degrees C and a noninterdigitated, liquid crystalline phase above its transition temperature (T > Tm). Between 30 and 50% hydration, on heating C(18):C(2)-PC converts from a highly ordered, fully interdigitated gel phase (L beta') to a less ordered, interdigitated gel phase (L beta), which on further heating converts to a noninterdigitated liquid crystalline L alpha phase. However, the fully hydrated (> 60% H2O) C(18):C(2)-PC, after incubation at 0 degrees C, displays three endothermic transitions at 8.9 degrees C (transition I, delta H = 1.6 kcal/mol), 18.0 degrees C (transition II), and 20.1 degrees C (transition III, delta HII+III = 4.8 kcal/mol). X-ray diffraction at -8 degrees C again showed a lamellar gel phase (L beta') with a small periodicity d = 52.3 A. At 14 degrees C a less ordered, lamellar gel phase (L beta) is observed with d = 60.5 A. However, above the transition III, a broad, diffuse reflection is observed at approximately 39 A, consistent with the presence of a micellar phase. The following scheme is proposed for

  17. Investigation of the effect of bilayer membrane structures and fluctuation amplitudes on SANS/SAXS profile for short membrane wavelength

    SciTech Connect

    Lee, Victor; Hawa, Takumi

    2013-09-28

    The effect of bilayer membrane structures and fluctuation amplitudes on small angle neutron scattering (SANS) and small angle X-ray scattering (SAXS) profile is investigated based on harmonic motions of the surfactant bilayers with bending as well as thickness fluctuation motions. In this study we consider the case in which the wavelength of the bilayer membrane is shorter than the thickness of the membrane. We find that the thickness of the surfactant bilayer membrane, d{sub m}, affects both q{sub dip} and q{sub peak} of I(q,0) profile, and that the fluctuation amplitude, a, of the membrane changes the peak of I(q,0). A simple formula is derived to estimate the thickness of the bilayer based on the q{sub dip} of the profile obtained from the simulation. The resulting estimates of the thickness of the bilayer with harmonic motion showed accuracy within 1%. Moreover, the bilayer thicknesses estimated from the proposed formula show an excellent agreement with the SANS and SAXS experimental results available in the literatures. We also propose a curve fit model, which describes the relationship between the fluctuation amplitude and the normalized q{sub peak} ratio. The present results show the feasibility of the simple formula to estimate the fluctuation amplitude based on the SANS and SAXS profiles.

  18. Structural perturbation of a dipalmitoylphosphatidylcholine (DPPC) bilayer by warfarin and its bolaamphiphilic analogue: A molecular dynamics study.

    PubMed

    Ayee, Manuela Aseye Ayele; Roth, Charles William; Akpa, Belinda Sena

    2016-04-15

    Compounds with nominally similar biological activity may exhibit differential toxicity due to differences in their interactions with cell membranes. Many pharmaceutical compounds are amphiphilic and can be taken up by phospholipid bilayers, interacting strongly with the lipid-aqueous interface whether or not subsequent permeation through the bilayer is possible. Bolaamphiphilic compounds, which possess two hydrophilic ends and a hydrophobic linker, can likewise undergo spontaneous uptake by bilayers. While membrane-spanning bolaamphiphiles can stabilize membranes, small molecules with this characteristic have the potential to create membrane defects via disruption of bilayer structure and dynamics. When compared to the amphiphilic therapeutic anticoagulant, warfarin, the bolaamphiphilic analogue, brodifacoum, exhibits heightened toxicity that goes beyond superior inhibition of the pharmacological target enzyme. We explore, herein, the consequences of anticoagulant accumulation in a dipalmitoylphosphatidylcholine (DPPC) bilayer. Coarse-grained molecular dynamics simulations reveal that permeation of phospholipid bilayers by brodifacoum causes a disruption of membrane barrier function that is driven by the bolaamphiphilic nature and size of this molecule. We find that brodifacoum partitioning into bilayers causes membrane thinning and permeabilization and promotes lipid flip-flop - phenomena that are suspected to play a role in triggering cell death. These phenomena are either absent or less pronounced in the case of the less toxic, amphiphilic compound, warfarin. PMID:26852346

  19. Atomistic resolution structure and dynamics of lipid bilayers in simulations and experiments.

    PubMed

    Ollila, O H Samuli; Pabst, Georg

    2016-10-01

    Accurate details on the sampled atomistic resolution structures of lipid bilayers can be experimentally obtained by measuring C-H bond order parameters, spin relaxation rates and scattering form factors. These parameters can be also directly calculated from the classical atomistic resolution molecular dynamics simulations (MD) and compared to the experimentally achieved results. This comparison measures the simulation model quality with respect to 'reality'. If agreement is sufficient, the simulation model gives an atomistic structural interpretation of the acquired experimental data. Significant advance of MD models is made by jointly interpreting different experiments using the same structural model. Here we focus on phosphatidylcholine lipid bilayers, which out of all model membranes have been studied mostly by experiments and simulations, leading to the largest available dataset. From the applied comparisons we conclude that the acyl chain region structure and rotational dynamics are generally well described in simulation models. Also changes with temperature, dehydration and cholesterol concentration are qualitatively correctly reproduced. However, the quality of the underlying atomistic resolution structural changes is uncertain. Even worse, when focusing on the lipid bilayer properties at the interfacial region, e.g. glycerol backbone and choline structures, and cation binding, many simulation models produce an inaccurate description of experimental data. Thus extreme care must be applied when simulations are applied to understand phenomena where the interfacial region plays a significant role. This work is done by the NMRlipids Open Collaboration project running at https://nmrlipids.blogspot.fi and https://github.com/NMRLipids. This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz Róg. PMID:26809025

  20. Acoustics of Fluid-Structure Interactions

    NASA Astrophysics Data System (ADS)

    Howe, M. S.

    1998-08-01

    Acoustics of Fluid-Structure Interactions addresses an increasingly important branch of fluid mechanics--the absorption of noise and vibration by fluid flow. This subject, which offers numerous challenges to conventional areas of acoustics, is of growing concern in places where the environment is adversely affected by sound. Howe presents useful background material on fluid mechanics and the elementary concepts of classical acoustics and structural vibrations. Using examples, many of which include complete worked solutions, he vividly illustrates the theoretical concepts involved. He provides the basis for all calculations necessary for the determination of sound generation by aircraft, ships, general ventilation and combustion systems, as well as musical instruments. Both a graduate textbook and a reference for researchers, Acoustics of Fluid-Structure Interactions is an important synthesis of information in this field. It will also aid engineers in the theory and practice of noise control.

  1. The stacking dependent electronic structure and optical properties of bilayer black phosphorus.

    PubMed

    Shu, Huabing; Li, Yunhai; Niu, Xianghong; Wang, Jinlan

    2016-02-17

    By employing density-functional theory, the G0W0 method and Bethe-Salpter equation, we explore quasi-particle energy bands, optical responses and excitons of bilayer black phosphorus (BBP) with four different stacking patterns. All the structures are direct band gap semiconductors and the band gap is highly dependent on the stacking pattern, with a maximum of 1.31 eV for AB-stacking and a minimum of 0.92 eV for AD-stacking. Such dependence can be well understood by the tight-binding model in terms of the interlayer hopping. More interestingly, stacking sensitive optical absorption and exciton binding energy are observed in BBPs. For x-polarized light, more red-shift of optical adsorption appears in AA-stacking and the strong exciton binding energy in the AA-stacking bilayer can be as large as 0.82 eV, that is ∼1.7 times larger than that of AD-stacking bilayer. PMID:26845322

  2. Water Replacement Hypothesis in Atomic Detail—Factors Determining the Structure of Dehydrated Bilayer Stacks

    PubMed Central

    Golovina, Elena A.; Golovin, Andrey V.; Hoekstra, Folkert A.; Faller, Roland

    2009-01-01

    Abstract According to the water replacement hypothesis, trehalose stabilizes dry membranes by preventing the decrease of spacing between membrane lipids under dehydration. In this study, we use molecular-dynamics simulations to investigate the influence of trehalose on the area per lipid (APL) and related structural properties of dehydrated bilayers in atomic detail. The starting conformation of a palmitoyloleolylphosphatidylcholine lipid bilayer in excess water was been obtained by self-assembly. A series of molecular-dynamics simulations of palmitoyloleolylphosphatidylcholine with different degrees of dehydration (28.5, 11.7, and 5.4 waters per lipid) and different molar trehalose/lipid ratios (<1:1, 1:1, and >1:1) were carried out in the NPT ensemble. Water removal causes the formation of multilamellar “stacks” through periodic boundary conditions. The headgroups reorient from pointing outward to inward with dehydration. This causes changes in the electrostatic interactions between interfaces, resulting in interface interpenetration. Interpenetration creates self-spacing of the bilayers and prevents gel-phase formation. At lower concentrations, trehalose does not separate the interfaces, and acting together with self-spacing, it causes a considerable increase of APL. APL decreases at higher trehalose concentrations when the layer of sugar physically separates the interfaces. When interfaces are separated, the model confirms the water replacement hypothesis. PMID:19619463

  3. Inverted micellar structures in bilayer membranes. Formation rates and half-lives.

    PubMed Central

    Siegel, D P

    1984-01-01

    Two sorts of inverted micellar structures have previously been proposed to explain morphological and 31P-NMR observations of bilayer systems. These structures only form in systems with components that can adopt the inverse hexagonal (HII) phase. LIP (lipidic particles) are intrabilayer structures, whereas IMI (inverted micellar intermediates) are structures that form between apposed bilayers. Here, we calculate the formation rates and half-lives of these structures to determine which (or if either) of these proposed structures is a likely explanation of the data. Calculations for the egg phosphatidylethanolamine and the Ca+-cardiolipin systems show that IMI form orders of magnitude faster than LIP, which should form slowly, if at all. This result is probably true in general, and indicates that "lipidic particle" electron micrograph images probably represent interbilayer structures, as some have previously proposed. It is shown here that IMI are likely intermediates in the lamellar----HII phase transitions and in the process of membrane fusion in some systems. The calculated formation rates, half-lives, and vesicle-vesicle fusion rates are in agreement with this observation. PMID:6365189

  4. Physics and applications of novel structures with CVD graphene: edges, grain boundaries, twisted bilayers, and hybrids

    NASA Astrophysics Data System (ADS)

    Chen, Yong P.

    2014-03-01

    In this talk, I will discuss experimental studies (including electronic transport, optical/Raman, and STM) of physical properties of various novel synthetic graphene structures formed in CVD graphene grown on Cu, including edges of graphene single crystals, grain boundaries between such single crystals, and twisted bilayer graphene. Such synthetic graphene structures could be used as playground to explore novel physics and engineer new functionalities in graphene based electronic devices. Furthermore, I will discuss graphene based ``hybrid'' materials combining CVD graphene with semiconductor and metallic nanostructures for potential optoelectronic and plasmonics applications.

  5. Polymerized lipid bilayers on a solid substrate: morphologies and obstruction of lateral diffusion.

    PubMed

    Okazaki, Takashi; Inaba, Takehiko; Tatsu, Yoshiro; Tero, Ryugo; Urisu, Tsuneo; Morigaki, Kenichi

    2009-01-01

    Substrate supported planar lipid bilayers (SPBs) are versatile models of the biological membrane in biophysical studies and biomedical applications. We previously developed a methodology for generating SPBs composed of polymeric and fluid phospholipid bilayers by using a photopolymerizable diacetylene phospholipid (DiynePC). Polymeric bilayers could be generated with micropatterns by conventional photolithography, and the degree of polymerization could be controlled by modulating UV irradiation doses. After removing nonreacted monomers, fluid lipid membranes could be integrated with polymeric bilayers. Herein, we report on a quantitative study of the morphology of polymeric bilayer domains and their obstruction toward lateral diffusion of membrane-associated molecules. Atomic force microscopy (AFM) observations revealed that polymerized DiynePC bilayers were formed as nanometer-sized domains. The ratio of polymeric and fluid bilayers could be modulated quantitatively by changing the UV irradiation dose for photopolymerization. Lateral diffusion coefficients of lipid molecules in fluid bilayers were measured by fluorescence recovery after photobleaching (FRAP) and correlated with the amount of polymeric bilayer domains on the substrate. Controlled domain structures, lipid compositions, and lateral mobility in the model membranes should allow us to fabricate model membranes that mimic complex features of biological membranes with well-defined structures and physicochemical properties. PMID:19067577

  6. Phase field simulations of ferroelectrics domain structures in PbZrxTi1-xO3 bilayers

    SciTech Connect

    Xue, Fei; Wang, Jianjun; Sheng, Guang; Huang, Esther; Cao, Ye; Huang, H. H.; Munroe, Paul R.; Mahjoub, R.; Li, Yulan; Nagarajan, Valanoor; Chen , L.Q.

    2013-05-01

    Domain stability and structures in Pb(Zr0.3Ti0.7)O3/Pb(Zr0.7Ti0.3)O3 bilayer films under different substrate strains are studied using the phase field method. It is demonstrated that the domain structure of the bilayer film is very different from those of the corresponding single layer films grown on the same silicon substrate with an incoherent interface. Moreover, the predicted rhombohedral domains in the Pb(Zr0.7Ti0.3)O3 layer of the bilayer film have smaller sizes than those in the single layer case. These results are compared with experimental observations and previous thermodynamic analyses. The polarization distributions of the ferroelectric-paraelectric bilayer are analyzed as a function of the thickness of the bilayer film, where there is a 'ferroelectric proximity effect' due to dipole-dipole interactions. The phase diagrams for both the bilayer and single layer films as a function of temperature and effective in-plane substrate strain are constructed.

  7. X-Ray Structure Determination of Fully Hydrated L_alpha Phase DPPC Lipid Bilayers

    NASA Astrophysics Data System (ADS)

    Nagle, John F.

    1996-03-01

    Accurate and reliable structural information is more difficult to obtain for lipid bilayers in the biologically relevant fully hydrated L_α thermodynamic phase than for bilayers at lower hydration or for phases that occur at lower temperature because there are fewer x-ray or neutron reflections. There have been many studies of the benchmark lipid DPPC, but these have yielded unacceptably large discrepancies ranging from 58 to 71 Åfor interfacial area A^F per lipid molecule. We have resolved this uncertainty using X-ray scattering with high instrumental resolution at CHESS for multilamellar vesicles of L_α phase lipid bilayers of DPPC at 50^circC under varying osmotic pressure.(This work was performed by the authors of ref. 3 and Horia Petrache. This research is supported by NIH grant GM-44976.) Artifacts in the magnitudes of the form factors due to liquid crystalline fluctuations have been eliminated by using modified Caillé theory (R. Zhang, R. M. Suter and J. F. Nagle, Phys. Rev. E50, 5047 (1994)), which we have shown to provide an excellent fit to the data (R. Zhang, S. Tristram-Nagle, W. Sun, R. Headrick, T. Irving, R. Suter and J. Nagle, Biophys. J., in press for 1/96). The Caillé fluctuation parameter η1 increases systematically with increasing D spacing and this explains why some higher order peaks are unobservable for the larger D spacings. The corrected form factors fall on one smooth continuous transform F(q); this shows that the bilayer does not change shape as D decreases from 67.2 Åfully hydrated) to 53.9 Åthereby validating the biological relevance of older neutron diffraction data taken on less than fully hydrated samples. We obtain the distance between headgroup peaks from Fourier reconstruction of electron density profiles for samples with four orders of diffraction and also from electron density models that use 38 independent form factors. By combining these results with our previous gel phase results, we obtain the area A^F = 62.9±1.3

  8. How to quantify structural anomalies in fluids?

    PubMed

    Fomin, Yu D; Ryzhov, V N; Klumov, B A; Tsiok, E N

    2014-07-21

    Some fluids are known to behave anomalously. The so-called structural anomaly which means that the fluid becomes less structures under isothermal compression is among the most frequently discussed ones. Several methods for quantifying the degree of structural order are described in the literature and are used for calculating the region of structural anomaly. It is generally thought that all of the structural order determinations yield qualitatively identical results. However, no explicit comparison was made. This paper presents such a comparison for the first time. The results of some definitions are shown to contradict the intuitive notion of a fluid. On the basis of this comparison, we show that the region of structural anomaly can be most reliably determined from the behavior of the excess entropy. PMID:25053327

  9. Structural investigation of the bilayer iridate Sr3Ir2O7

    NASA Astrophysics Data System (ADS)

    Hogan, Tom; Bjaalie, Lars; Zhao, Liuyan; Belvin, Carina; Wang, Xiaoping; Van de Walle, Chris G.; Hsieh, David; Wilson, Stephen D.

    2016-04-01

    A complete structural solution of the bilayer iridate compound Sr3Ir2O7 presently remains outstanding. Previously reported structures for this compound vary and all fail to explain weak structural violations observed in neutron scattering measurements as well as the presence of a net ferromagnetic moment in the basal plane. In this paper, we present single crystal neutron diffraction and rotational anisotropy second harmonic generation measurements unveiling a lower, monoclinic symmetry inherent to Sr3Ir2O7 . Combined with density functional theory, our measurements identify the correct structural space group as No. 15 (C2/c) and provide clarity regarding the local symmetry of Ir4 + cations within this spin-orbit Mott material.

  10. Origin of Structural Transformation in Mono- and Bi-Layered Molybdenum Disulfide

    NASA Astrophysics Data System (ADS)

    Sun, Xiaoli; Wang, Zhiguo; Li, Zhijie; Fu, Y. Q.

    2016-05-01

    Mono- and multi-layered molybdenum disulfide (MoS2) is considered to be one of the next generation anode materials for rechargeable ion batteries. Structural transformation from trigonal prismatic (2H) to octahedral (1T) upon lithium or sodium intercalation has been in-situ observed experimentally using transmission electron microscope during studies of their electrochemical dynamics processes. In this work, we explored the fundamental mechanisms of this structural transformation in both mono- and bi-layered MoS2 using density functional theory. For the intercalated MoS2, the Li and Na donate their electrons to the MoS2. Based on the theoretical analysis, we confirmed that, for the first time, electron transfer is dominant in initiating this structural transformation, and the results provide an in-depth understanding of the transformation mechanism induced by the electron doping. The critical values of electron concentrations for this structural transformation are decreased with increasing the layer thickness.

  11. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling

    SciTech Connect

    Pera, H.; Kleijn, J. M.; Leermakers, F. A. M.

    2014-02-14

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus k{sub c} and k{sup ¯} and the preferred monolayer curvature J{sub 0}{sup m}, and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of k{sub c} and the area compression modulus k{sub A} are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for k{sup ¯} and J{sub 0}{sup m} can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k{sup ¯} and J{sub 0}{sup m} change sign with relevant parameter changes. Although typically k{sup ¯}<0, membranes can form stable cubic phases when the Gaussian bending modulus becomes positive, which occurs with membranes composed of PC lipids with long tails. Similarly, negative monolayer curvatures appear when a small head group such as PE is combined with long lipid tails, which hints towards the stability of inverse hexagonal phases at the cost of the bilayer topology. To prevent the destabilisation of bilayers, PG lipids can be mixed into these PC or PE lipid membranes. Progressive loading of bilayers with PG lipids lead to highly charged membranes, resulting in J{sub 0}{sup m}≫0, especially at low ionic

  12. Three-dimensional structure of Bax-mediated pores in membrane bilayers

    PubMed Central

    Xu, X-P; Zhai, D; Kim, E; Swift, M; Reed, J C; Volkmann, N; Hanein, D

    2013-01-01

    B-cell lymphoma 2 (Bcl-2)-associated X protein (Bax) is a member of the Bcl-2 protein family having a pivotal role in triggering cell commitment to apoptosis. Bax is latent and monomeric in the cytosol but transforms into its lethal, mitochondria-embedded oligomeric form in response to cell stress, leading to the release of apoptogenic factors such as cytochrome C. Here, we dissected the structural correlates of Bax membrane insertion while oligomerization is halted. This strategy was enabled through the use of nanometer-scale phospholipid bilayer islands (nanodiscs) the size of which restricts the reconstituted system to single Bax-molecule activity. Using this minimal reconstituted system, we captured structural correlates that precede Bax homo-oligomerization elucidating previously inaccessible steps of the core molecular mechanism by which Bcl-2 family proteins regulate membrane permeabilization. We observe that, in the presence of BH3 interacting domain death agonist (Bid) BH3 peptide, Bax monomers induce the formation of ∼3.5-nm diameter pores and significantly distort the phospholipid bilayer. These pores are compatible with promoting release of ions as well as proteinaceous components, suggesting that membrane-integrated Bax monomers in the presence of Bid BH3 peptides are key functional units for the activation of the cell demolition machinery. PMID:23788040

  13. Three-dimensional structure of Bax-mediated pores in membrane bilayers.

    PubMed

    Xu, X-P; Zhai, D; Kim, E; Swift, M; Reed, J C; Volkmann, N; Hanein, D

    2013-01-01

    B-cell lymphoma 2 (Bcl-2)-associated X protein (Bax) is a member of the Bcl-2 protein family having a pivotal role in triggering cell commitment to apoptosis. Bax is latent and monomeric in the cytosol but transforms into its lethal, mitochondria-embedded oligomeric form in response to cell stress, leading to the release of apoptogenic factors such as cytochrome C. Here, we dissected the structural correlates of Bax membrane insertion while oligomerization is halted. This strategy was enabled through the use of nanometer-scale phospholipid bilayer islands (nanodiscs) the size of which restricts the reconstituted system to single Bax-molecule activity. Using this minimal reconstituted system, we captured structural correlates that precede Bax homo-oligomerization elucidating previously inaccessible steps of the core molecular mechanism by which Bcl-2 family proteins regulate membrane permeabilization. We observe that, in the presence of BH3 interacting domain death agonist (Bid) BH3 peptide, Bax monomers induce the formation of ~3.5-nm diameter pores and significantly distort the phospholipid bilayer. These pores are compatible with promoting release of ions as well as proteinaceous components, suggesting that membrane-integrated Bax monomers in the presence of Bid BH3 peptides are key functional units for the activation of the cell demolition machinery. PMID:23788040

  14. The central element of the synaptonemal complex in mice is organized as a bilayered junction structure.

    PubMed

    Hernández-Hernández, Abrahan; Masich, Sergej; Fukuda, Tomoyuki; Kouznetsova, Anna; Sandin, Sara; Daneholt, Bertil; Höög, Christer

    2016-06-01

    The synaptonemal complex transiently stabilizes pairing interactions between homologous chromosomes during meiosis. Assembly of the synaptonemal complex is mediated through integration of opposing transverse filaments into a central element, a process that is poorly understood. We have, here, analyzed the localization of the transverse filament protein SYCP1 and the central element proteins SYCE1, SYCE2 and SYCE3 within the central region of the synaptonemal complex in mouse spermatocytes using immunoelectron microscopy. Distribution of immuno-gold particles in a lateral view of the synaptonemal complex, supported by protein interaction data, suggest that the N-terminal region of SYCP1 and SYCE3 form a joint bilayered central structure, and that SYCE1 and SYCE2 localize in between the two layers. We find that disruption of SYCE2 and TEX12 (a fourth central element protein) localization to the central element abolishes central alignment of the N-terminal region of SYCP1. Thus, our results show that all four central element proteins, in an interdependent manner, contribute to stabilization of opposing N-terminal regions of SYCP1, forming a bilayered transverse-filament-central-element junction structure that promotes synaptonemal complex formation and synapsis. PMID:27103161

  15. Molecular dynamics investigation of the structure of a fully hydrated gel-phase dipalmitoylphosphatidylcholine bilayer.

    PubMed

    Tu, K; Tobias, D J; Blasie, J K; Klein, M L

    1996-02-01

    We report the results of a constant pressure and temperature molecular dynamics simulation of a gel-phase dipalmitoylphosphatidylcholine bilayer with nw = 11.8 water molecules/lipid at 19 degrees C. The results of the simulation were compared in detail with a variety of x-ray and neutron diffraction data. The average positions of specific carbon atoms along the bilayer normal and the interlamellar spacing and electron density profile were in very good agreement with neutron and x-ray diffraction results. The area per lipid and the details of the in-plane hydrocarbon chain structure were in excellent agreement with wide-angle x-ray diffraction results. The only significant deviation is that the chains met in a pleated arrangement at the bilayer center, although they should be parallel. Novel discoveries made in the present work include the observation of a bimodal headgroup orientational distribution. Furthermore, we found that there are a significant number of gauche conformations near the ends of the hydrocarbon chains and, in addition to verifying a previous suggestion that there is partial rotational ordering in the hydrocarbon chains, that the two chains in a given molecule are inequivalent with respect to rotations. Finally, we have investigated the lipid/water interface and found that the water penetrates beneath the headgroups, but not as far as the carbonyl groups, that the phosphates are strongly hydrated almost exclusively at the nonesterified oxygen atoms, and that the hydration of the ammonium groups is more diffuse, with some water molecules concentrated in the grooves between the methyl groups. PMID:8789079

  16. Bilayer graphene formed by passage of current through graphite: evidence for a three-dimensional structure.

    PubMed

    Harris, Peter J F; Slater, Thomas J A; Haigh, Sarah J; Hage, Fredrik S; Kepaptsoglou, Despoina M; Ramasse, Quentin M; Brydson, Rik

    2014-11-21

    The passage of an electric current through graphite or few-layer graphene can result in a striking structural transformation, but there is disagreement about the precise nature of this process. Some workers have interpreted the phenomenon in terms of the sublimation and edge reconstruction of essentially flat graphitic structures. An alternative explanation is that the transformation actually involves a change from a flat to a three-dimensional structure. Here we describe detailed studies of carbon produced by the passage of a current through graphite which provide strong evidence that the transformed carbon is indeed three-dimensional. The evidence comes primarily from images obtained in the scanning transmission electron microscope using the technique of high-angle annular dark-field imaging, and from a detailed analysis of electron energy loss spectra. We discuss the possible mechanism of the transformation, and consider potential applications of 'three-dimensional bilayer graphene'. PMID:25354780

  17. Resistive switching mechanism in delafossite-transition metal oxide (CuInO2-CuO) bilayer structure

    NASA Astrophysics Data System (ADS)

    Varandani, Deepak; Singh, Bharti; Mehta, Bodh R.; Singh, Mandeep; Singh, Vidya Nand; Gupta, Dasees

    2010-05-01

    This study reports reversible and unipolar resistive switching in oxide bilayer structure due to the conversion of rectifying CuInO2-CuO semiconductor heterojunction to metal-semiconductor CuInO2-Cu Ohmic contact. High resolution transmission electron microscopy and conducting atomic force microscopy studies establish that switching occurs due to formation of conducting Cu filaments in CuO layer with CuInO2 layer remaining unaffected. The bilayer structure, with CuO layer acting as the switching element and CuInO2 layer as the resistance controlling element, exhibits improved switching parameters in comparison to single CuO layer.

  18. Fluid-structure-coupling algorithm. [BWR

    SciTech Connect

    McMaster, W.H.; Gong, E.Y.; Landram, C.S.; Quinones, D.F.

    1980-01-01

    A fluid-structure-interaction algorithm has been developed and incorporated into the two dimensional code PELE-IC. This code combines an Eulerian incompressible fluid algorithm with a Lagrangian finite element shell algorithm and incorporates the treatment of complex free surfaces. The fluid structure, and coupling algorithms have been verified by the calculation of solved problems from the literature and from air and steam blowdown experiments. The code has been used to calculate loads and structural response from air blowdown and the oscillatory condensation of steam bubbles in water suppression pools typical of boiling water reactors. The techniques developed here have been extended to three dimensions and implemented in the computer code PELE-3D.

  19. Effects of Synthetic Amphiphilic alpha-Helical Peptides on the Electrochemical and Structural Properties of Supported Hybrid Bilayers on Gold

    SciTech Connect

    Smith,M.; Tong, J.; Genzer, J.; Fischer, D.; Kilpatrick, P.

    2006-01-01

    Amphiphilic {alpha}-helices were formed from designed synthetic peptides comprising alanine, phenylalanine, and lysine residues. The insertion of the -helical peptides into hybrid bilayers assembled on gold was studied by a variety of methods to assess the resulting structural characteristics, such as electrical resistance and molecular orientation. Self-assembled monolayers (SAMs) of dodecanethiol (DDT); octadecanethiol (ODT); and 1,2-dipalmitoyl-sn-glycero-3-phosphothioethanol (DPPTE) were formed on gold substrates with and without incorporated peptide. Supported hybrid bilayers and multilayers of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) were formed on SAMs by the 'paint-freeze' method of bilayer formation. Modeling of electrochemical impedance spectroscopy data using equivalent electrochemical circuits revealed that the addition of peptide decreased dramatically the resistive element of the bilayer films while maintaining the value of the capacitive element, indicating successful incorporation of peptide into a well-formed bilayer. Near-edge X-ray absorption fine structure spectroscopy data provided evidence that the molecules in the SAMs and hybrid multilayers were ordered even in the presence of peptide. The peptide insertion into the SAM was confirmed by observing the {pi}* resonance peak correlating with phenylalanine and a peak in the nitrogen K-edge regime attributable to the peptide bond.

  20. Engineering Electronic Structure of a Two-Dimensional Topological Insulator Bi(111) Bilayer on Sb Nanofilms by Quantum Confinement Effect.

    PubMed

    Bian, Guang; Wang, Zhengfei; Wang, Xiao-Xiong; Xu, Caizhi; Xu, SuYang; Miller, Thomas; Hasan, M Zahid; Liu, Feng; Chiang, Tai-Chang

    2016-03-22

    We report on the fabrication of a two-dimensional topological insulator Bi(111) bilayer on Sb nanofilms via a sequential molecular beam epitaxy growth technique. Our angle-resolved photoemission measurements demonstrate the evolution of the electronic band structure of the heterostructure as a function of the film thickness and reveal the existence of a two-dimensional spinful massless electron gas within the top Bi bilayer. Interestingly, our first-principles calculation extrapolating the observed band structure shows that, by tuning down the thickness of the supporting Sb films into the quantum dimension regime, a pair of isolated topological edge states emerges in a partial energy gap at 0.32 eV above the Fermi level as a consequence of quantum confinement effect. Our results and methodology of fabricating nanoscale heterostructures establish the Bi bilayer/Sb heterostructure as a platform of great potential for both ultra-low-energy-cost electronics and surface-based spintronics. PMID:26932368

  1. Bilayer Structure and Lipid Dynamics in a Model Stratum Corneum with Oleic Acid

    SciTech Connect

    Hoopes, Matthew I.; Noro, Massimo G.; Longo, Marjorie L.; Faller, Roland

    2011-03-31

    The stratum corneum is the uppermost layer of the skin and acts as a barrier to keep out contaminants and retain moisture. Understanding the molecular structure and behavior of this layer will provide guidance for optimizing its biological function. In this study we use a model mixture comprised of equimolar portions of ceramide NS (24:0), lignoceric acid, and cholesterol to model the effect of the addition of small amounts of oleic acid to the bilayer at 300 and 340 K. Five systems at each temperature have been simulated with concentrations between 0 and 0.1 mol % oleic acid. Our major finding is that subdiffusive behavior over the 200 ns time scale is evident in systems at 340 K, with cholesterol diffusion being enhanced with increased oleic acid. Importantly, cholesterol and other species diffuse faster when radial densities indicate nearest neighbors include more cholesterol. We also find that, with the addition of oleic acid, the bilayer midplane and interfacial densities are reduced and there is a 3% decrease in total thickness occurring mostly near the hydrophilic interface at 300 K with reduced overall density at 340 K. Increased interdigitation occurs independent of oleic acid with a temperature increase. Slight ordering of the long non-hydroxy fatty acid of the ceramide occurs near the hydrophilic interface as a function of the oleic acid concentration, but no significant impact on hydrogen bonding is seen in the chosen oleic acid concentrations.

  2. Mechanical behavior of bilayered small-diameter nanofibrous structures as biomimetic vascular grafts.

    PubMed

    Montini-Ballarin, Florencia; Calvo, Daniel; Caracciolo, Pablo C; Rojo, Francisco; Frontini, Patricia M; Abraham, Gustavo A; V Guinea, Gustavo

    2016-07-01

    To these days, the production of a small diameter vascular graft (<6mm) with an appropriate and permanent response is still challenging. The mismatch in the grafts mechanical properties is one of the principal causes of failure, therefore their complete mechanical characterization is fundamental. In this work the mechanical response of electrospun bilayered small-diameter vascular grafts made of two different bioresorbable synthetic polymers, segmented poly(ester urethane) and poly(L-lactic acid), that mimic the biomechanical characteristics of elastin and collagen is investigated. A J-shaped response when subjected to internal pressure was observed as a cause of the nanofibrous layered structure, and the materials used. Compliance values were in the order of natural coronary arteries and very close to the bypass gold standard-saphenous vein. The suture retention strength and burst pressure values were also in the range of natural vessels. Therefore, the bilayered vascular grafts presented here are very promising for future application as small-diameter vessel replacements. PMID:26872337

  3. Structural Effects and Translocation of Doxorubicin in a DPPC/Chol Bilayer: The Role of Cholesterol

    PubMed Central

    Yacoub, Tyrone J.; Reddy, Allam S.; Szleifer, Igal

    2011-01-01

    We use molecular dynamics simulations to characterize the influence of cholesterol (Chol) on the interaction between the anticancer drug doxorubicin (DOX) and a dipalmitoyl phosphatidylcholine/Chol lipid bilayer. We calculate the potential of mean force, which gives us an estimate of the free energy barrier for DOX translocation across the membrane. We find free energy barriers of 23.1 ± 3.1 kBT, 36.8 ± 5.1 kBT, and 54.5 ± 4.7 kBT for systems composed of 0%, 15%, and 30% Chol, respectively. Our predictions agree with Arrhenius activation energies from experiments using phospholipid membranes, including 20 kBT for 0% Chol and 37.2 kBT for 20% Chol. The location of the free energy barrier for translocation across the bilayer is dependent on composition. As Chol concentration increases, this barrier changes from the release of DOX into the water to flip-flop over the membrane center. The drug greatly affects local membrane structure by attracting dipalmitoyl phosphatidylcholine headgroups, curving the membrane, and allowing water penetration. Despite its hydrophobicity, DOX facilitates water transport via its polar groups. PMID:21767490

  4. Atomic structure and bonding of the interfacial bilayer between Au nanoparticles and epitaxially regrown MgAl{sub 2}O{sub 4} substrates

    SciTech Connect

    Zhu, Guo-zhen; Majdi, Tahereh; Preston, John S.; Shao, Yang; Bugnet, Matthieu; Botton, Gianluigi A.

    2014-12-08

    A unique metal/oxide interfacial bilayer formed between Au nanoparticles and MgAl{sub 2}O{sub 4} substrates following thermal treatment is reported. Associated with the formation of the bilayer was the onset of an abnormal epitaxial growth of the substrate under the nanoparticle. According to the redistribution of atoms and the changes of their electronic structure probed across the interface by a transmission electron microscopy, we suggest two possible atomic models of the interfacial bilayer.

  5. Atomic structure and bonding of the interfacial bilayer between Au nanoparticles and epitaxially regrown MgAl2O4 substrates

    NASA Astrophysics Data System (ADS)

    Zhu, Guo-zhen; Majdi, Tahereh; Shao, Yang; Bugnet, Matthieu; Preston, John S.; Botton, Gianluigi A.

    2014-12-01

    A unique metal/oxide interfacial bilayer formed between Au nanoparticles and MgAl2O4 substrates following thermal treatment is reported. Associated with the formation of the bilayer was the onset of an abnormal epitaxial growth of the substrate under the nanoparticle. According to the redistribution of atoms and the changes of their electronic structure probed across the interface by a transmission electron microscopy, we suggest two possible atomic models of the interfacial bilayer.

  6. Structure of CrgA, a cell division structural and regulatory protein from Mycobacterium tuberculosis, in lipid bilayers.

    PubMed

    Das, Nabanita; Dai, Jian; Hung, Ivan; Rajagopalan, Malini R; Rajagopalan, Malini R; Zhou, Huan-Xiang; Cross, Timothy A

    2015-01-13

    The 93-residue transmembrane protein CrgA in Mycobacterium tuberculosis is a central component of the divisome, a large macromolecular machine responsible for cell division. Through interactions with multiple other components including FtsZ, FtsQ, FtsI (PBPB), PBPA, and CwsA, CrgA facilitates the recruitment of the proteins essential for peptidoglycan synthesis to the divisome and stabilizes the divisome. CrgA is predicted to have two transmembrane helices. Here, the structure of CrgA was determined in a liquid-crystalline lipid bilayer environment by solid-state NMR spectroscopy. Oriented-sample data yielded orientational restraints, whereas magic-angle spinning data yielded interhelical distance restraints. These data define a complete structure for the transmembrane domain and provide rich information on the conformational ensembles of the partially disordered N-terminal region and interhelical loop. The structure of the transmembrane domain was refined using restrained molecular dynamics simulations in an all-atom representation of the same lipid bilayer environment as in the NMR samples. The two transmembrane helices form a left-handed packing arrangement with a crossing angle of 24° at the conserved Gly39 residue. This helix pair exposes other conserved glycine and alanine residues to the fatty acyl environment, which are potential sites for binding CrgA's partners such as CwsA and FtsQ. This approach combining oriented-sample and magic-angle spinning NMR spectroscopy in native-like lipid bilayers with restrained molecular dynamics simulations represents a powerful tool for structural characterization of not only isolated membrane proteins, but their complexes, such as those that form macromolecular machines. PMID:25548160

  7. Structure of CrgA, a cell division structural and regulatory protein from Mycobacterium tuberculosis, in lipid bilayers

    PubMed Central

    Das, Nabanita; Dai, Jian; Hung, Ivan; Rajagopalan, Malini; Zhou, Huan-Xiang; Cross, Timothy A.

    2015-01-01

    The 93-residue transmembrane protein CrgA in Mycobacterium tuberculosis is a central component of the divisome, a large macromolecular machine responsible for cell division. Through interactions with multiple other components including FtsZ, FtsQ, FtsI (PBPB), PBPA, and CwsA, CrgA facilitates the recruitment of the proteins essential for peptidoglycan synthesis to the divisome and stabilizes the divisome. CrgA is predicted to have two transmembrane helices. Here, the structure of CrgA was determined in a liquid–crystalline lipid bilayer environment by solid-state NMR spectroscopy. Oriented-sample data yielded orientational restraints, whereas magic-angle spinning data yielded interhelical distance restraints. These data define a complete structure for the transmembrane domain and provide rich information on the conformational ensembles of the partially disordered N-terminal region and interhelical loop. The structure of the transmembrane domain was refined using restrained molecular dynamics simulations in an all-atom representation of the same lipid bilayer environment as in the NMR samples. The two transmembrane helices form a left-handed packing arrangement with a crossing angle of 24° at the conserved Gly39 residue. This helix pair exposes other conserved glycine and alanine residues to the fatty acyl environment, which are potential sites for binding CrgA’s partners such as CwsA and FtsQ. This approach combining oriented-sample and magic-angle spinning NMR spectroscopy in native-like lipid bilayers with restrained molecular dynamics simulations represents a powerful tool for structural characterization of not only isolated membrane proteins, but their complexes, such as those that form macromolecular machines. PMID:25548160

  8. Minimal radius of curvature of lipid bilayers in the gel phase state corresponds to the dimension of biomembrane structures "caveolae".

    PubMed

    Meyer, H W; Westermann, M; Stumpf, M; Richter, W; Ulrich, A S; Hoischen, C

    1998-12-01

    Caveolae are membrane invaginations with a radius of curvature in the range of 40 nm for the bulb; 10-15 nm is the minimal radius for lipid bilayers in the liquid-crystalline Lalpha (liquid-disordered: ld) phase state. A minimal radius of 20-30 nm could be detected for the gel phase state by analysis of convex-concave bilayer deformations. Circular protrusions with a diameter in the range of only about 40 nm are closed by a flat lid, and those with diameters of 60 nm or more are closed by hemispherical caps. These structures are found primarily in phosphatidylcholine/sterol mixtures, where the gel phase state "liquid ordered" (lo) has been introduced. As a further example the mixture of dimyristoylphosphatidylcholine (DMPC) with an unusual sterol (diflucortolon-21-valerat) is presented. In the usual hydration at temperatures above the phase transition the deformation requires an incubation at 4 degrees C for several weeks or months to form. Using a low temperature hydration procedure (at 4 degrees C), surprisingly bilayers of pure DMPC and DPPC (dipalmitoylphosphatidylcholine) are found to deform in the same convex-concave manner, and this takes place within hours and days. The dependence on hydration protocol is also observed for formation of a sponge-like bilayer network with 30-35 nm radius of curvature in brain sphingomyelin and its mixtures with cholesterol. Caveolae are microdomains enriched in cholesterol and sphingomyelin and are simultaneously discussed to be in the lo state. Direct evidence by investigation of bilayers formed by the lipids isolated from caveolae is still lacking, but structures similar to caveolae which are in the gel phase state (very probably the lo state) are also formed by lipids extracted from bacterial membranes. A further analogy exists because both natural lipid mixtures (brain sphingomyelin and bacterial lipids) transform during heating from the curved bilayer structures into microvesicles above the phase transition

  9. Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs).

    PubMed

    Ganesan, Narayan; Bauer, Brad A; Lucas, Timothy R; Patel, Sandeep; Taufer, Michela

    2011-11-15

    We present results of molecular dynamics simulations of fully hydrated DMPC bilayers performed on graphics processing units (GPUs) using current state-of-the-art non-polarizable force fields and a local GPU-enabled molecular dynamics code named FEN ZI. We treat the conditionally convergent electrostatic interaction energy exactly using the particle mesh Ewald method (PME) for solution of Poisson's Equation for the electrostatic potential under periodic boundary conditions. We discuss elements of our implementation of the PME algorithm on GPUs as well as pertinent performance issues. We proceed to show results of simulations of extended lipid bilayer systems using our program, FEN ZI. We performed simulations of DMPC bilayer systems consisting of 17,004, 68,484, and 273,936 atoms in explicit solvent. We present bilayer structural properties (atomic number densities, electron density profiles), deuterium order parameters (S(CD)), electrostatic properties (dipole potential, water dipole moments), and orientational properties of water. Predicted properties demonstrate excellent agreement with experiment and previous all-atom molecular dynamics simulations. We observe no statistically significant differences in calculated structural or electrostatic properties for different system sizes, suggesting the small bilayer simulations (less than 100 lipid molecules) provide equivalent representation of structural and electrostatic properties associated with significantly larger systems (over 1000 lipid molecules). We stress that the three system size representations will have differences in other properties such as surface capillary wave dynamics or surface tension related effects that are not probed in the current study. The latter properties are inherently dependent on system size. This contribution suggests the suitability of applying emerging GPU technologies to studies of an important class of biological environments, that of lipid bilayers and their associated integral

  10. Rational Design of ZnO:H/ZnO Bilayer Structure for High-Performance Thin-Film Transistors.

    PubMed

    Abliz, Ablat; Huang, Chun-Wei; Wang, Jingli; Xu, Lei; Liao, Lei; Xiao, Xiangheng; Wu, Wen-Wei; Fan, Zhiyong; Jiang, Changzhong; Li, Jinchai; Guo, Shishang; Liu, Chuansheng; Guo, Tailiang

    2016-03-01

    The intriguing properties of zinc oxide-based semiconductors are being extensively studied as they are attractive alternatives to current silicon-based semiconductors for applications in transparent and flexible electronics. Although they have promising properties, significant improvements on performance and electrical reliability of ZnO-based thin film transistors (TFTs) should be achieved before they can be applied widely in practical applications. This work demonstrates a rational and elegant design of TFT, composed of poly crystalline ZnO:H/ZnO bilayer structure without using other metal elements for doping. The field-effect mobility and gate bias stability of the bilayer structured devices have been improved. In this device structure, the hydrogenated ultrathin ZnO:H active layer (∼3 nm) could provide suitable carrier concentration and decrease the interface trap density, while thick pure-ZnO layer could control channel conductance. Based on this novel structure, a high field-effect mobility of 42.6 cm(2) V(-1) s(-1), a high on/off current ratio of 10(8) and a small subthreshold swing of 0.13 V dec(-1) have been achieved. Additionally, the bias stress stability of the bilayer structured devices is enhanced compared to the simple single channel layer ZnO device. These results suggest that the bilayer ZnO:H/ZnO TFTs have a great potential for low-cost thin-film electronics. PMID:26977526

  11. Structure-Based Prediction of Drug Distribution Across the Headgroup and Core Strata of a Phospholipid Bilayer Using Surrogate Phases

    PubMed Central

    2015-01-01

    locations for 27 compounds. The resulting structure-based prediction system for intrabilayer distribution will facilitate more realistic modeling of passive transport and drug interactions with those integral membrane proteins, which have the binding sites located in the bilayer, such as some enzymes, influx and efflux transporters, and receptors. If only overall bilayer accumulation is of interest, the 1-octanol/W P values suffice to model the studied set. PMID:25179490

  12. Correlation Between Interfacial Structure and Toughness in SiC-Al Bilayers

    NASA Astrophysics Data System (ADS)

    Kong, Yaru; Guo, Qiang; Guo, Xiaolei; Fan, Genlian; Li, Zhiqiang; Xiong, Ding-Bang; Su, Yishi; Zhang, Jie; Zhang, Di

    2016-08-01

    Reinforcement surface modification is often used to improve the mechanical properties of particle-reinforced metal matrix composites, however, the extent to which such modifications affect the interfacial properties is yet to be revealed. In this study, we fabricated SiC-Al composite bilayers where the SiC underwent different surface treatments before Al deposition. Four-point bending tests showed that the samples made from acid-pickled and thermally oxidized SiC possessed substantially higher interfacial toughness than their untreated counterpart, a presumption inferred from mechanical tests on bulk SiCp-Al composites but never justified quantitatively. These findings were rationalized by the different interfacial constituents and structure in these samples.

  13. Effect of monoglycerides and fatty acids on a ceramide bilayer.

    PubMed

    Akinshina, Anna; Das, Chinmay; Noro, Massimo G

    2016-07-14

    Monoglycerides and unsaturated fatty acids, naturally present in trace amounts in the stratum corneum (top layer of skin) lipid matrix, are commonly used in pharmaceutical, cosmetic and health care formulations. However, a detailed molecular understanding of how the oil additives get incorporated into the skin lipids from topical application and, once incorporated, how they affect the properties and integrity of the lipid matrix remains unexplored. Using ceramide 2 bilayers as skin lipid surrogates, we use a series of molecular dynamics simulations with six different natural oil ingredients at multiple concentrations to investigate the effect of the oils on the properties and stability of the bilayers. The six oils: monoolein, monostearin, monoelaidin, oleic acid, stearic acid and linoleic acid - all having the same length of the alkyl chain, C18, but a varying degree of saturation, allow us to systematically address the effect of unsaturation in the additives. Our results show that at low oil concentration (∼5%) the mixed bilayers containing any of the oils and ceramide 2 (CER2) become more rigid than pure CER2 bilayers due to more efficient lipid packing. Better packing also results in the formation of larger numbers of hydrogen bonds between the lipids, which occurs at the expense of the hydrogen bonds between lipids and water. The mixed bilayers with saturated or trans-unsaturated oils remain stable over the whole range of oil concentration. In contrast, the presence of the oils with at least one cis-double bond leads to bilayer instability and complete loss of bilayer structure at the oil content of about 50-65%. Two cis-double bonds in the lipid tail induce bilayer disruption at even lower concentration (∼30%). The mixed bilayers remain in the gel phase (without melting to a fluid phase) until the phase transition to a non-bilayer phase occurs. We also demonstrate that the stability of the bilayer strongly correlates with the order parameter of the lipid

  14. Long-range surface plasmons supported by a bilayer metallic structure for sensing applications.

    PubMed

    Zekriti, M; Nesterenko, Dmitry V; Sekkat, Z

    2015-03-10

    We show, both theoretically and experimentally, that long-range surface plasmons (LRSPs) are supported by asymmetric structure, consisting of a thin silver/gold bilayer metallic film sandwiched between a magnesium fluoride (i.e., MgF2) buffer layer and a sensing medium (water). The geometrical parameters of the structure are optimized to yield efficient excitation of LRSPs by using transfer matrix method based on Fresnel reflection. The excitation of LRSPs was performed by using a custom-made automated optical setup based on angular interrogation with the precision of 0.01°. We demonstrate that the bimetallic asymmetric structure achieves better minimum reflectivity resolution than monometallic (gold) asymmetric structure. Finally, figures of merit are compared for bimetallic, monometallic, and conventional SPR structures, and we found that the bimetallic asymmetric structure provides a higher figure of merit; e.g., more than double for monometallic LRSP configuration and 8 times as compared to the conventional surface plasmon resonance sensor. PMID:25968396

  15. Influence of bilayer resist processing on p-i-n OLEDs: towards multicolor photolithographic structuring of organic displays

    NASA Astrophysics Data System (ADS)

    Krotkus, Simonas; Nehm, Frederik; Janneck, Robby; Kalkura, Shrujan; Zakhidov, Alex A.; Schober, Matthias; Hild, Olaf R.; Kasemann, Daniel; Hofmann, Simone; Leo, Karl; Reineke, Sebastian

    2015-03-01

    Recently, bilayer resist processing combined with development in hydrofluoroether (HFE) solvents has been shown to enable single color structuring of vacuum-deposited state-of-the-art organic light-emitting diodes (OLED). In this work, we focus on further steps required to achieve multicolor structuring of p-i-n OLEDs using a bilayer resist approach. We show that the green phosphorescent OLED stack is undamaged after lift-off in HFEs, which is a necessary step in order to achieve RGB pixel array structured by means of photolithography. Furthermore, we investigate the influence of both, double resist processing on red OLEDs and exposure of the devices to ambient conditions, on the basis of the electrical, optical and lifetime parameters of the devices. Additionally, water vapor transmission rates of single and bilayer system are evaluated with thin Ca film conductance test. We conclude that diffusion of propylene glycol methyl ether acetate (PGMEA) through the fluoropolymer film is the main mechanism behind OLED degradation observed after bilayer processing.

  16. Fluid/structure interactions. Internal flows

    NASA Astrophysics Data System (ADS)

    Weaver, D. S.

    1991-05-01

    Flow-induced vibrations are found wherever structures are exposed to high velocity fluid flows. Internal flows are usually characterized by the close proximity of solid boundaries. There are surfaces against which separated flows may reattach, or from which pressure disturbances may be reflected resulting in acoustic resonance. When the fluid is a liquid, the close proximity of solid boundaries to a vibrating component can produce very high added mass effects. This paper presents three different experimental studies of flow-induced vibration problems associated with internal flows. The emphasis was on experimental techniques developed for understanding excitation mechanisms. In difficult flow-induced vibration problems, a useful experimental technique is flow visualization using a large scale model and strobe light triggered by the phenomenon being observed. This should be supported by point measurements of velocity and frequency spectra. When the flow excitation is associated with acoustic resonance, the sound can be fed back to enhance or eliminate the instability. This is potentially a very useful tool for studying and controlling fluid-structure interaction problems. Some flow-induced vibration problems involve a number of different excitation mechanisms and care must be taken to ensure that the mechanisms are properly identified. Artificially imposing structural vibrations or acoustic fields may induce flow structures not naturally present in the system.

  17. High coverage fluid-phase floating lipid bilayers supported by ω-thiolipid self-assembled monolayers.

    PubMed

    Hughes, Arwel V; Holt, Stephen A; Daulton, Emma; Soliakov, Andrei; Charlton, Timothy R; Roser, Steven J; Lakey, Jeremy H

    2014-09-01

    Large area lipid bilayers, on solid surfaces, are useful in physical studies of biological membranes. It is advantageous to minimize the interactions of these bilayers with the substrate and this can be achieved via the formation of a floating supported bilayer (FSB) upon either a surface bound phospholipid bilayer or monolayer. The FSB's independence is enabled by the continuous water layer (greater than 15 Å) that remains between the two. However, previous FSBs have had limited stability and low density. Here, we demonstrate by surface plasmon resonance and neutron reflectivity, the formation of a complete self-assembled monolayer (SAM) on gold surfaces by a synthetic phosphatidylcholine bearing a thiol group at the end of one fatty acyl chain. Furthermore, a very dense FSB (more than 96%) of saturated phosphatidylcholine can be formed on this SAM by sequential Langmuir-Blodgett and Langmuir-Schaefer procedures. Neutron reflectivity used both isotopic and magnetic contrast to enhance the accuracy of the data fits. This system offers the means to study transmembrane proteins, membrane potential effects (using the gold as an electrode) and even model bacterial outer membranes. Using unsaturated phosphatidylcholines, which have previously failed to form stable FSBs, we achieved a coverage of 73%. PMID:25030385

  18. High coverage fluid-phase floating lipid bilayers supported by ω-thiolipid self-assembled monolayers

    PubMed Central

    Hughes, Arwel V.; Holt, Stephen A.; Daulton, Emma; Soliakov, Andrei; Charlton, Timothy R.; Roser, Steven J.; Lakey, Jeremy H.

    2014-01-01

    Large area lipid bilayers, on solid surfaces, are useful in physical studies of biological membranes. It is advantageous to minimize the interactions of these bilayers with the substrate and this can be achieved via the formation of a floating supported bilayer (FSB) upon either a surface bound phospholipid bilayer or monolayer. The FSB's independence is enabled by the continuous water layer (greater than 15 Å) that remains between the two. However, previous FSBs have had limited stability and low density. Here, we demonstrate by surface plasmon resonance and neutron reflectivity, the formation of a complete self-assembled monolayer (SAM) on gold surfaces by a synthetic phosphatidylcholine bearing a thiol group at the end of one fatty acyl chain. Furthermore, a very dense FSB (more than 96%) of saturated phosphatidylcholine can be formed on this SAM by sequential Langmuir–Blodgett and Langmuir–Schaefer procedures. Neutron reflectivity used both isotopic and magnetic contrast to enhance the accuracy of the data fits. This system offers the means to study transmembrane proteins, membrane potential effects (using the gold as an electrode) and even model bacterial outer membranes. Using unsaturated phosphatidylcholines, which have previously failed to form stable FSBs, we achieved a coverage of 73%. PMID:25030385

  19. Calcein release behavior from liposomal bilayer; influence of physicochemical/mechanical/structural properties of lipids.

    PubMed

    Maherani, Behnoush; Arab-Tehrany, Elmira; Kheirolomoom, Azadeh; Geny, David; Linder, Michel

    2013-11-01

    The design of the drug delivery depends upon different parameters. One of the most noticeable factors in design of the drug delivery is drug-release profile which determines the site of action, the concentration of the drug at the time of administration, the period of time that the drug must remain at a therapeutic concentration. To get a better understanding of drug release, large unilamellar liposomes containing calcein were prepared using 1,2-dioleoyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine and 1,2-palmitoyl-sn-glycero-3-phosphocholine, and a mixture of them; calcein was chosen as a model of hydrophilic drug. The calcein permeability across liposomal membrane (with different compositions) was evaluated on the basis of the first-order kinetic by spectrofluorometer. Also, the effects of liposome composition/fluidity as well as the incubation temperature/pH were investigated. Furthermore, we simulated the digestion condition in the gastrointestinal tract in humans, to mimic human gastro-duodenal digestion to monitor calcein release during the course of the digestion process. In vitro digestion model ''pH stat'' was used to systematically examine the influence of pH/enzyme on phospholipid liposomes digestion under simulated gastro-duodenal digestion. The results revealed that calcein permeates across liposomal membrane without membrane disruption. The release rate of calcein from the liposomes depends on the number and fluidity of bilayers and its mechanical/physical properties such as permeability, bending elasticity. Chemo-structural properties of drugs like as partition coefficient (Log P), H-bonding, polar surface area (PSA) are also determinative parameter in release behavior. Finally, stimulated emission depletion (STED) microscopy was used to study calcein translocation through liposomal bilayers. PMID:23871914

  20. Helicity and singular structures in fluid dynamics

    PubMed Central

    Moffatt, H. Keith

    2014-01-01

    Helicity is, like energy, a quadratic invariant of the Euler equations of ideal fluid flow, although, unlike energy, it is not sign definite. In physical terms, it represents the degree of linkage of the vortex lines of a flow, conserved when conditions are such that these vortex lines are frozen in the fluid. Some basic properties of helicity are reviewed, with particular reference to (i) its crucial role in the dynamo excitation of magnetic fields in cosmic systems; (ii) its bearing on the existence of Euler flows of arbitrarily complex streamline topology; (iii) the constraining role of the analogous magnetic helicity in the determination of stable knotted minimum-energy magnetostatic structures; and (iv) its role in depleting nonlinearity in the Navier-Stokes equations, with implications for the coherent structures and energy cascade of turbulence. In a final section, some singular phenomena in low Reynolds number flows are briefly described. PMID:24520175

  1. Gene structure and molecular phylogeny of the linker chains from the giant annelid hexagonal bilayer hemoglobins.

    PubMed

    Chabasse, Christine; Bailly, Xavier; Sanchez, Sophie; Rousselot, Morgane; Zal, Franck

    2006-09-01

    Giant extracellular hexagonal bilayer hemoglobin (HBL-Hb), found only in annelids, is an approximately 3500-kDa heteropolymeric structure involved in oxygen transport. The HBL-Hbs are comprised of globin and linker chains, the latter being required for the assembly of the quaternary structure. The linker chains, varying in size from 225 to 283 amino acids, have a conserved cysteine-rich domain within their N-terminal moiety that is homologous to the cysteine-rich modules constituting the ligand binding domain of the low-density lipoprotein receptor (LDLR) protein family found in many metazoans. We have investigated the gene structure of linkers from Arenicola marina, Alvinella pompejana, Nereis diversicolor, Lumbricus terrestris, and Riftia pachyptila. We found, contrary to the results obtained earlier with linker genes from N. diversicolor and L. terrestris, that in all of the foregoing cases, the linker LDL-A module is flanked by two phase 1 introns, as in the human LDLR gene, with two more introns in the 3' side whose positions varied with the species. In addition, we obtained 13 linker cDNAs that have been determined experimentally or found in the EST database LumbriBASE. A molecular phylogenetic analysis of the linker primary sequences demonstrated that they cluster into two distinct families of linker proteins. We propose that the common gene ancestor to annelid linker genes exhibited a four-intron and five-exon structure and gave rise to the two families subsequent to a duplication event. PMID:16838215

  2. Origin of Structural Transformation in Mono- and Bi-Layered Molybdenum Disulfide

    PubMed Central

    Sun, Xiaoli; Wang, Zhiguo; Li, Zhijie; Fu, Y. Q.

    2016-01-01

    Mono- and multi-layered molybdenum disulfide (MoS2) is considered to be one of the next generation anode materials for rechargeable ion batteries. Structural transformation from trigonal prismatic (2H) to octahedral (1T) upon lithium or sodium intercalation has been in-situ observed experimentally using transmission electron microscope during studies of their electrochemical dynamics processes. In this work, we explored the fundamental mechanisms of this structural transformation in both mono- and bi-layered MoS2 using density functional theory. For the intercalated MoS2, the Li and Na donate their electrons to the MoS2. Based on the theoretical analysis, we confirmed that, for the first time, electron transfer is dominant in initiating this structural transformation, and the results provide an in-depth understanding of the transformation mechanism induced by the electron doping. The critical values of electron concentrations for this structural transformation are decreased with increasing the layer thickness. PMID:27225416

  3. High-coverage stable structures of 3d transition metal intercalated bilayer graphene.

    PubMed

    Liao, Ji-Hai; Zhao, Yu-Jun; Tang, Jia-Jun; Yang, Xiao-Bao; Xu, Hu

    2016-06-01

    Alkali-metal intercalated graphite and graphene have been intensively studied for decades, where alkali-metal atoms are found to form ordered structures at the hollow sites of hexagonal carbon rings. Using first-principles calculations, we have predicted various stable structures of high-coverage 3d transition metal (TM) intercalated bilayer graphene (BLG) stabilized by the strain. Specifically, with reference to the bulk metal, Sc and Ti can form stable TM-intercalated BLG without strain, while the stabilization of Fe, Co, and Ni intercalated BLG requires the biaxial strain of over 7%. Under the biaxial strain ranging from 0% to 10%, there are four ordered sandwich structures for Sc with the coverage of 0.25, 0.571, 0.684, and 0.75, in which the Sc atoms are all distributed homogenously instead of locating at the hollow sites. According to the phase diagram, a homogenous configuration of C8Ti3C8 with the coverage of 0.75 and another inhomogeneous structure with the coverage of 0.692 were found. The electronic and magnetic properties as a function of strain were also analyzed to indicate that the strain was important for the stabilities of the high-coverage TM-intercalated BLG. PMID:27167998

  4. Origin of Structural Transformation in Mono- and Bi-Layered Molybdenum Disulfide.

    PubMed

    Sun, Xiaoli; Wang, Zhiguo; Li, Zhijie; Fu, Y Q

    2016-01-01

    Mono- and multi-layered molybdenum disulfide (MoS2) is considered to be one of the next generation anode materials for rechargeable ion batteries. Structural transformation from trigonal prismatic (2H) to octahedral (1T) upon lithium or sodium intercalation has been in-situ observed experimentally using transmission electron microscope during studies of their electrochemical dynamics processes. In this work, we explored the fundamental mechanisms of this structural transformation in both mono- and bi-layered MoS2 using density functional theory. For the intercalated MoS2, the Li and Na donate their electrons to the MoS2. Based on the theoretical analysis, we confirmed that, for the first time, electron transfer is dominant in initiating this structural transformation, and the results provide an in-depth understanding of the transformation mechanism induced by the electron doping. The critical values of electron concentrations for this structural transformation are decreased with increasing the layer thickness. PMID:27225416

  5. Structural properties of archaeal lipid bilayers: small-angle X-ray scattering and molecular dynamics simulation study.

    PubMed

    Polak, Andraž; Tarek, Mounir; Tomšič, Matija; Valant, Janez; Ulrih, Nataša Poklar; Jamnik, Andrej; Kramar, Peter; Miklavčič, Damijan

    2014-07-22

    Aeropyrum pernix is an aerobic hyperthermophilic archaeon that grows in harsh environmental conditions and as such possesses unique structural and metabolic features. Its membrane interfaces with the extreme environment and is the first line of defense from external factors. Therefore, lipids composing this membrane have special moieties that increase its stability. The membrane of A. pernix is composed predominantly of two polar lipids 2,3-di-O-sesterterpanyl-sn-glicerol-1-phospho-1'(2'-O-α-D-glucosyl)-myo-inositol (AGI) and 2,3-di-O-sesterterpanyl-sn-glicerol-1-phospho-myo-inositol (AI). Both have methyl branches in their lipid tails and ether linkages and carbohydrates in their headgroup. These moieties significantly affect the structure and dynamics of the bilayer. To provide a molecular level insight into these characteristics, we used here Molecular Dynamics (MD) simulations of lipid bilayers of composition similar to those of the archaeal membranes. First, we show that the electron density profiles along the normal to the bilayers derived from the simulations are in good agreement with the profiles obtained by the small-angle X-ray scattering (SAXS) technique, which provides confidence in the force fields used. Analyses of the simulation data show that the archaeal lipid bilayers are less hydrated than conventional phosphatidylcholine (PC) lipids and that their structure is not affected by the salt present in the surrounding solution. Furthermore, the lateral pressure in their hydrophobic core, due to the presence of the branched tails, is much higher than that at PC-based lipid bilayers. Both the methyl branched tails and the special headgroup moieties contribute to slow drastically the lateral diffusion of the lipids. Furthermore, we found that the lipid head groups associate via hydrogen bonding, which affects their reorientational dynamics. All together, our data provide links between the microscopic properties of these membranes and their overall

  6. Modeling vitreous silica bilayers

    NASA Astrophysics Data System (ADS)

    Kumar, Avishek; Wilson, Mark; Sherrington, David; Thorpe, Michael

    2014-03-01

    The recent synthesis and imaging of bilayers of vitreous silica has led to a wealth of new information. We have modeled the experimentally-observed bilayer using a computer assembly procedure to form a network of corner-sharing tetrahedra, which is then mirror-reflected to form a bilayer. We show that the vitreous silica bilayer has additional macroscopic degrees of freedom iff there is a symmetry plane through the center of the bilayer going through the central layer of oxygen ions that join the upper and lower monolayers. We have computer-refined the experimental coordinates to determine the density, and other structural characteristics such as the Si-Si pair distribution function, Si-O-Si bond angle distribution and the Aboav-Weaire law.

  7. Structures, dynamics, and water permeation free energy across bilayers of Lipid A and its analog studied with molecular dynamics simulation.

    PubMed

    Wei, Tao; Huang, Tiefan; Qiao, Baofu; Zhang, Mo; Ma, Heng; Zhang, Lin

    2014-11-20

    Fundamental studies of the supramolecular layer structures, dynamics and water permeation free energy of hexa-acyl-chain Lipid A and its analogue of tetra-acyl chains would be useful for polymer membranes design for endotoxin removal in water treatment, drug delivery and other biotechnologies. In this work, we studied their supramolecular bilayer by using molecular dynamics simulations and efficient free energy computations. Our simulation accuracy was verified by the agreement between the bilayer structural properties (structure factor, bilayer thickness, and the area per lipid) and lateral diffusion coefficient in our simulation and experimental measurements. More importantly, our simulation for the first time illustrated hexagonal compact packing of the hydrocarbon acyl chains within a leaflet of Lipid A membrane (at 298 K and water content of 40 wt %), which is consistent with experiments. In contrast, Lipid A analogue is found with less ordered ripple structures at the same condition. Our study also demonstrated slower dynamics and larger and broader free energy barrier (∼23 kJ/mol) for water permeation for Lipid A, compared with that of Lipid A analogue. Moreover, the analysis of dynamics showed that highly hydrated hydrophilic diglucosamine backbone is structurally stable, whereas the interdigitated hydrophobic acyl chain tails inside the membrane with faster dynamics screen the aqueous environment from the lipid interior and also reinforce the membrane's structural stability. PMID:25310797

  8. Crystal structures and freezing of dipolar fluids.

    PubMed

    Groh, B; Dietrich, S

    2001-02-01

    We investigate the crystal structure of classical systems of spherical particles with an embedded point dipole at T=0. The ferroelectric ground state energy is calculated using generalizations of the Ewald summation technique. Due to the reduced symmetry compared to the nonpolar case the crystals are never strictly cubic. For the Stockmayer (i.e., Lennard-Jones plus dipolar) interaction three phases are found upon increasing the dipole moment: hexagonal, body-centered orthorhombic, and body-centered tetragonal. An even richer phase diagram arises for dipolar soft spheres with a purely repulsive inverse power law potential approximately r(-n). A crossover between qualitatively different sequences of phases occurs near the exponent n=12. The results are applicable to electro- and magnetorheological fluids. In addition to the exact ground state analysis we study freezing of the Stockmayer fluid by density-functional theory. PMID:11308482

  9. Electric-field-dependent electronic structure of graphene bilayer: from the Bernal stacking to the unconventional orthorhombic stacking

    NASA Astrophysics Data System (ADS)

    Kim, Gunn; Park, Changwon; Yoon, Mina

    2014-03-01

    In this presentation, we report the electronic properties of bilayer graphene structures with various stackings, which can be formed, for instance, during the structural transition from graphite-to-diamond at high pressure, or at boundaries of stacking domains or at diamond surfaces. We performed ab initio calculations and the Wannier interpolations for accurate two-dimensional band structure with extremely dense (1600 ×1600) k-point grid. Using tight-binding parameters obtained from maximally localized Wanneir function analysis, we also constructed the effective Hamiltonian for the graphene bilayer with various stacking. The overall electronic structures can be described by the relative shift and the coupling of two Dirac cones, depending on their stacking geometry. Our results reveal that external electric field is another parameter to control the electronic properties of the bilayer-graphene. In particular, the external fields significantly enhance the coupling of two Dirac cones, which result in additional or new van Hove singularities near the Fermi level. We compared the electronic structure of the orthorhombic stacking with those of AA and AB stackings. Our study may provide a deeper understanding of sliding effects of multilayer graphene. This work was supported by the Priority Research Center Program (2011-0018395) and the Basic Science Research Program through MEST/NRF (2013R1A1A2009131). This research was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Office of Basic Energy Sciences, U.S. Department of Energy.

  10. Lipid Bilayers Covalently Anchored to Carbon Nanotubes

    PubMed Central

    Dayani, Yasaman; Malmstadt, Noah

    2012-01-01

    The unique physical and electrical properties of carbon nanotubes make them an exciting material for applications in various fields such as bioelectronics and biosensing. Due to the poor water solubility of carbon nanotubes, functionalization for such applications has been a challenge. Of particular need are functionalization methods for integrating carbon nanotubes with biomolecules and constructing novel hybrid nanostructures for bionanoelectronic applications. We present a novel method for the fabrication of dispersible, biocompatible carbon nanotube-based materials. Multi-walled carbon nanotubes (MWCNTs) are covalently modified with primary amine-bearing phospholipids in a carbodiimide-activated reaction. These modified carbon nanotubes have good dispersibility in nonpolar solvents. Fourier transform infrared (FTIR) spectroscopy shows peaks attributable to the formation of amide bonds between lipids and the nanotube surface. Simple sonication of lipid-modified nanotubes with other lipid molecules leads to the formation of a uniform lipid bilayer coating the nanotubes. These bilayer-coated nanotubes are highly dispersible and stable in aqueous solution. Confocal fluorescence microscopy shows labeled lipids on the surface of bilayer-modified nanotubes. Transmission electron microscopy (TEM) shows the morphology of dispersed bilayer-coated MWCNTs. Fluorescence quenching of lipid-coated MWCNTs confirms the bilayer configuration of the lipids on the nanotube surface and fluorescence anisotropy measurements show that the bilayer is fluid above the gel-to-liquid transition temperature. The membrane protein α-hemolysin spontaneously inserts into the MWCNT-supported bilayer, confirming the biomimetic membrane structure. These biomimetic nanostructures are a promising platform for the integration of carbon nanotube-based materials with biomolecules. PMID:22568448

  11. A computer simulation of free-volume distributions and related structural properties in a model lipid bilayer.

    PubMed Central

    Xiang, T X

    1993-01-01

    A novel combined approach of molecular dynamics (MD) and Monte Carlo simulations is developed to calculate various free-volume distributions as a function of position in a lipid bilayer membrane at 323 K. The model bilayer consists of 2 x 100 chain molecules with each chain molecule having 15 carbon segments and one head group and subject to forces restricting bond stretching, bending, and torsional motions. At a surface density of 30 A2/chain molecule, the probability density of finding effective free volume available to spherical permeants displays a distribution with two exponential components. Both pre-exponential factors, p1 and p2, remain roughly constant in the highly ordered chain region with average values of 0.012 and 0.00039 A-3, respectively, and increase to 0.049 and 0.0067 A-3 at the mid-plane. The first characteristic cavity size V1 is only weakly dependent on position in the bilayer interior with an average value of 3.4 A3, while the second characteristic cavity size V2 varies more dramatically from a plateau value of 12.9 A3 in the highly ordered chain region to 9.0 A3 in the center of the bilayer. The mean cavity shape is described in terms of a probability distribution for the angle at which the test permeant is in contact with one of and does not overlap with anyone of the chain segments in the bilayer. The results show that (a) free volume is elongated in the highly ordered chain region with its long axis normal to the bilayer interface approaching spherical symmetry in the center of the bilayer and (b) small free volume is more elongated than large free volume. The order and conformational structures relevant to the free-volume distributions are also examined. It is found that both overall and internal motions have comparable contributions to local disorder and couple strongly with each other, and the occurrence of kink defects has higher probability than predicted from an independent-transition model. Images FIGURE 1 PMID:8241390

  12. An engineered dimeric protein pore that spans adjacent lipid bilayers

    PubMed Central

    Mantri, Shiksha; Sapra, K. Tanuj; Cheley, Stephen; Sharp, Thomas H.; Bayley, Hagan

    2013-01-01

    The bottom-up construction of artificial tissues is an underexplored area of synthetic biology. An important challenge is communication between constituent compartments of the engineered tissue and between the engineered tissue and additional compartments, including extracellular fluids, further engineered tissue and living cells. Here we present a dimeric transmembrane pore that can span two adjacent lipid bilayers and thereby allow aqueous compartments to communicate. Two heptameric staphylococcal α-hemolysin (αHL) pores were covalently linked in an aligned cap-to-cap orientation. The structure of the dimer, (α7)2, was confirmed by biochemical analysis, transmission electron microscopy (TEM) and single-channel electrical recording. We show that one of two β barrels of (α7)2 can insert into the lipid bilayer of a small unilamellar vesicle, while the other spans a planar lipid bilayer. (α7)2 pores spanning two bilayers were also observed by TEM. PMID:23591892

  13. Effect of magnesium ion concentration on two-dimensional structure of DNA-functionalized nanoparticles on supported lipid bilayer

    NASA Astrophysics Data System (ADS)

    Isogai, Takumi; Akada, Eri; Nakada, Sakiko; Yoshida, Naoya; Tero, Ryugo; Harada, Shunta; Ujihara, Toru; Tagawa, Miho

    2016-03-01

    The effect of divalent cations on lipid-bilayer-assisted DNA-functionalized nanoparticle (DNA-NP) assembly has been studied. We previously reported the lateral diffusion of DNA-NPs on planar lipid bilayer patches, owing to the mobility of lipid molecules in a supported lipid bilayer (SLB), and the resultant two-dimensional (2D) assembly of DNA-NPs. We here report the structural change of the assembled 2D DNA-NP lattices by magnesium ion concentration control on a successfully formed uniform SLB. In the magnesium-free buffer solution, DNA-NPs on SLB loosely assembled into quasi-hexagonal ordered lattices. In buffer solution containing 1 mM magnesium acetate, the interparticle distance of DNA-NPs decreased and the lattice structure became disordered. In buffer solution containing 5 mM magnesium acetate, the structure of DNA-NP arrays changed markedly and square lattices appeared. It is suggested that magnesium ions affected DNA molecules, which linked nanoparticles, and enabled the control of the structure of DNA-NP 2D arrays.

  14. Fluid Structure Interaction in a Turbine Blade

    NASA Technical Reports Server (NTRS)

    Gorla, Rama S. R.

    2004-01-01

    An unsteady, three dimensional Navier-Stokes solution in rotating frame formulation for turbomachinery applications is presented. Casting the governing equations in a rotating frame enabled the freezing of grid motion and resulted in substantial savings in computer time. The turbine blade was computationally simulated and probabilistically evaluated in view of several uncertainties in the aerodynamic, structural, material and thermal variables that govern the turbine blade. The interconnection between the computational fluid dynamics code and finite element structural analysis code was necessary to couple the thermal profiles with the structural design. The stresses and their variations were evaluated at critical points on the Turbine blade. Cumulative distribution functions and sensitivity factors were computed for stress responses due to aerodynamic, geometric, mechanical and thermal random variables.

  15. The structure of unsupported, self-assembled phospholipid bilayers on an artificially nano-patterned surface

    NASA Astrophysics Data System (ADS)

    Smith, Gregory; Jung, Seung-Yong; Browning, James; Keum, Jong; Lavrik, Nickolay; Collier, Pat

    2012-02-01

    We present neutron reflectivity measurements of the in-situ microscopic architecture of phospholipid molecules at the interface between a regularly nano-patterned surface and an aqueous sub-phase using neutron reflectometry. 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC) single bilayers were deposited on a patterned silicon substrate. The substrate was patterned with a rectangular array of nano-scaled holes using e-beam nano-lithographic techniques. The goal of these experiments is to produce a set of small freely-suspended bilayers spanning the nanostructured surface. We compare results for films deposited by vesicle adsorption or by the Langmuir--Shafer (L-S) technique. Initial data analysis shows that there are well formed bilayers on the surface. Detailed analysis of the reflectivity curves will be presented to confirm details of the architecture of these bilayer films. Bilayers prepared in this way may serve as model single bilayer systems with freely suspended areas for the study of membrane functionality in biological and biomimetic materials and systems.

  16. Microarrays of phospholipid bilayers generated by inkjet printing.

    PubMed

    Yamada, Misato; Imaishi, Hiromasa; Morigaki, Kenichi

    2013-05-28

    We report an efficient and reproducible method to generate a microarray of model biological membranes on a solid substrate by applying the inkjet printing technology. Although inkjet printing is currently widely used for industrial fabrication processes, including biological materials, printing lipid membranes remains technically challenging due to the hydrophobic nature of droplets and instability of the lipid bilayer structure against dehydration. In the present study, we printed lipids onto a glass substrate covered with a micropatterned membrane of a polymeric phospholipid bilayer. Polymeric bilayers were formed by the lithographic photopolymerization of a diacetylene-containing phospholipid, 1,2-bis(10,12-tricosadiynoyl)-sn-glycero-3-phosphocholine (DiynePC). After removal of nonpolymerized DiynePC with a detergent solution, natural lipid membranes were incorporated into the polymer-free regions (corrals) by using an electric-field-based inkjet printing device that can eject subfemtoliter volume droplets. To avoid rapid dehydration and destabilization, we preprinted an aqueous solution containing agarose and trehalose onto the corrals and subsequently printed lipid suspensions ("two-step-printing method"). After rinsing, stable lipid bilayer membranes were formed in the corrals. The bilayers were continuous and fluid as confirmed by fluorescence recovery after photobleaching. We could introduce multiple bilayer patches having different lipid compositions into the neighboring corrals. The present results demonstrate that the combination of a patterned polymeric bilayer and inkjet printing technology enables efficient, reliable, and scalable generation of the model membrane microarrays having varied compositions. PMID:23627772

  17. A High-Transmission, Multiple Antireflective Surface Inspired from Bilayer 3D Ultrafine Hierarchical Structures in Butterfly Wing Scales.

    PubMed

    Han, Zhiwu; Mu, Zhengzhi; Li, Bo; Niu, Shichao; Zhang, Junqiu; Ren, Luquan

    2016-02-10

    A high-transmission, multiple antireflective surface inspired by bilayer 3D ultrafine hierarchical structures in butterfly wing scales is fabricated on a glass substrate using wet chemical biomimetic fabrication. Interestingly, the biomimetic antireflective surface exhibits excellent antireflective properties and high transmission, which provides better characteristics than the butterfly wings and can significantly reduce reflection without losing transparency. These findings offer a new path for generating nanostructured antireflectors with high transmission properties. PMID:26687864

  18. Structural Dynamics of an Isolated-Voltage Sensor Domain in Lipid Bilayer

    PubMed Central

    Chakrapani, Sudha; Cuello, Luis G.; Cortes, Marien D.; Perozo, Eduardo

    2009-01-01

    Summary A strong interplay between the voltage-sensor domain (VSD) and the pore domain (PD) underlies voltage-gated channel functions. In a few voltage-sensitive proteins, the VSD has been shown to function without a canonical PD, although its structure and oligomeric state remain unknown. Here using EPR spectroscopy we show that the isolated-VSD of KvAP can remain monomeric in reconstituted bilayer and retain a transmembrane conformation. We find that water-filled crevices extend deep into the membrane around S3, a scaffold conducive to transport of proton/cations is intrinsic to the VSD. Differences in solvent accessibility in comparison to the full-length KvAP, allowed us to define an interacting footprint of the PD on the VSD. This interaction is centered around S1 and S2 and shows a rotation of 70–100° relative to Kv1.2-Kv2.1 chimera. Sequence-conservation patterns in Kv channels, Hv channels and voltage-sensitive phosphatases reveal several near-universal features suggesting a common molecular architecture for all VSDs. PMID:18334215

  19. Effect of lipid structure on the dipole potential of phosphatidylcholine bilayers.

    PubMed

    Clarke, R J

    1997-07-25

    A fluorescent ratio method utilizing styrylpyridinium dyes has recently been suggested for the measurement of the membrane dipole potential. Up to now only qualititative measurements have been possible. Here the fluorescence excitation ratio of the dye di-8-ANEPPS has been measured in lipid vesicles composed of a range of saturated and unsaturated phosphatidylcholines. It has been found that the fluorescence ratio is inversely proportional to the surface area occupied by the lipid in its fully hydrated state. This finding allows, by extra- and interpolation, the packing density to be estimated of phosphatidylcholines for which X-ray crystallographic data are not yet available. Comparison of the fluorescence data with literature data of the dipole potential from electrical measurements on monolayers and bilayers allows a calibration curve to be constructed, so that a quantitative determination of the dipole potential using di-8-ANEPPS is possible. It has been found that the value of the dipole potential decreases with increasing unsaturation and, in the case of unsaturated lipids, with increasing length of the hydrocarbon chains. This effect can be explained by the effects of chain packing on the spacing between the headgroups. In addition to the effects of lipid structure on membrane fluidity, these measurements demonstrate the possibility of a direct electrical mechanism for lipid regulation of protein function, in particular of ion transport proteins. PMID:9271269

  20. Influence of DPH on the Structure and Dynamics of a DPPC Bilayer

    PubMed Central

    Repáková, Jarmila; Holopainen, Juha M.; Morrow, Michael R.; McDonald, Mark C.; Čapková, Pavla; Vattulainen, Ilpo

    2005-01-01

    We have conducted extensive molecular dynamics (MD) simulations together with differential scanning calorimetry (DSC) and nuclear magnetic resonance (NMR) experiments to quantify the influence of free 1,6-diphenyl-1,3,5-hexatriene (DPH) fluorescent probes on the structure and dynamics of a dipalmitoylphosphatidylcholine bilayer. Atomistic MD simulations show that in the membrane-water interface the influence of DPH is minor, whereas in the acyl-chain region DPH gives rise to major perturbations. In the latter case, DPH is found to influence a wide range of membrane properties, such as the packing and ordering of hydrocarbon tails and the lateral diffusion of lipid molecules. The effects are prominent but of local nature, i.e., the changes observed in the properties of lipid molecules are significant in the vicinity of DPH, but reduce rapidly as the distance from the probe increases. Long-range perturbations due to DPH are hence not expected. Detailed DSC and 2H NMR measurements support this view. DSC shows only subtle perturbation to the cooperative behavior of the membrane system in the presence of DPH, and 2H NMR shows that DPH gives rise to a slight increase in the lipid chain order, in agreement with MD simulations. Potential effects of other probes such as pyrene are briefly discussed. PMID:15722435

  1. Investigations on AlN/sapphire piezoelectric bilayer structure for high-temperature SAW applications.

    PubMed

    Aubert, Thierry; Elmazria, Omar; Assouar, Badreddine; Blampain, Eloi; Hamdan, Ahmad; Genève, Damien; Weber, Sylvain

    2012-05-01

    This paper explores the possibility of using AlN/sapphire piezoelectric bilayer structures for high-temperature SAW applications. To determine the temperature stability of AlN, homemade AlN/sapphire samples are annealed in air atmosphere for 2 to 20 h at temperatures from 700 to 1000°C. Ex situ X-ray diffraction measurements reveal that the microstructure of the thin film is not affected by temperatures below 1000°C. Ellipsometry and secondary ion mass spectroscopy investigations attest that AlN/sapphire is reliable up to 700°C. Beyond this temperature, both methods indicate ongoing surface oxidation of AlN. Additionally, Pt/Ta and Al interdigital transducers are patterned on the surface of the AlN film. The resulting SAW devices are characterized up to 500°C and 300°C, respectively, showing reliable frequency response and a large, quasi-constant temperature sensitivity, with a first-order temperature coefficient of frequency around -75 ppm/°C. Between room temperature and 300°C, both electromechanical coupling coefficient K(2) and propagation losses increase, so the evolution of delay lines' insertion losses with temperature strongly depends on the length of the propagation path. PMID:22622985

  2. First-principles study of monolayer and bilayer honeycomb structures of group-IV elements and their binary compounds

    NASA Astrophysics Data System (ADS)

    Pan, L.; Liu, H. J.; Wen, Y. W.; Tan, X. J.; Lv, H. Y.; Shi, J.; Tang, X. F.

    2011-01-01

    By using first-principles pseudopotential method, we investigate the structural, vibrational, and electronic properties of monolayer and bilayer honeycomb structures of group-IV elements and their binary compounds. It is found that the honeycomb structures of Si, Ge, and SiGe are buckled for stabilization, while those of binary compounds SiC and GeC containing the first row elements C are planar similar to a graphene sheet. The phonon dispersion relations and electronic band structures are very sensitive to the number of layers, the stacking order, and whether the layers are planar or buckled.

  3. On the importance of anandamide structural features for its interactions with DPPC bilayers: effects on PLA2 activity.

    PubMed

    Ambrosi, S; Ragni, L; Ambrosini, A; Paccamiccio, L; Mariani, P; Fiorini, R; Bertoli, E; Zolese, G

    2005-09-01

    The acylethanolamide anandamide (AEA) occurs in a variety of mammalian tissues and, as a result of its action on cannabinoid receptors, exhibits several cannabimimetic activities. Moreover, some of its effects are mediated through interaction with an ion channel-type vanilloid receptor. However, the chemical features of AEA suggest that some of its biological effects could be related to physical interactions with the lipidic part of the membrane. The present work studies the effect of AEA-induced structural modifications of the dipalmitoylphosphatidylcholine (DPPC) bilayer on phospholipase A2 (PLA2) activity, which is strictly dependent on lipid bilayer features. This study, performed by 2-dimethylamino-(6-lauroyl)-naphthalene fluorescence, demonstrates that the effect of AEA on PLA2 activity is concentration-dependent. In fact, at low AEA/DPPC molar ratios (from R = 0.001 to R = 0.04), there is an increase of the enzymatic activity, which is completely inhibited for R = 0.1. X-ray diffraction data indicate that the AEA affects DPPC membrane structural properties in a concentration-dependent manner. Because the biphasic effect of increasing AEA concentrations on PLA2 activity is related to the induced modifications of membrane bilayer structural properties, we suggest that AEA-phospholipid interactions may be important to produce, at least in part, some of the similarly biphasic responses of some physiological activities to increasing concentrations of AEA. PMID:15961786

  4. Tethered bilayer membranes as a complementary tool for functional and structural studies: The pyolysin case.

    PubMed

    Preta, Giulio; Jankunec, Marija; Heinrich, Frank; Griffin, Sholeem; Sheldon, Iain Martin; Valincius, Gintaras

    2016-09-01

    We demonstrate the use of tethered bilayer lipid membranes (tBLMs) as an experimental platform for functional and structural studies of membrane associated proteins by electrochemical techniques. The reconstitution of the cholesterol-dependent cytolysin (CDC) pyolysin (PLO) from Trueperella pyogenes into tBLMs was followed in real-time by electrochemical impedance spectroscopy (EIS). Changes of the EIS parameters of the tBLMs upon exposure to PLO solutions were consistent with the dielectric barrier damage occurring through the formation of water-filled pores in membranes. Parallel experiments involving a mutant version of PLO, which is able to bind to the membranes but does not form oligomer pores, strengthen the reliability of this methodology, since no change in the electrochemical impedance was observed. Complementary atomic force microscopy (AFM) and neutron reflectometry (NR) measurements revealed structural details of the membrane bound PLO, consistent with the structural transformations of the membrane bound toxins found for other cholesterol dependent cytolysins. In this work, using the tBLMs platform we also observed a protective effect of the dynamin inhibitor Dynasore against pyolysin as well as pneumolysin. An effect of Dynasore in tBLMs, which was earlier observed in experiments with live cells, confirms the biological relevance of the tBLMs models, as well as demonstrates the potential of the electrochemical impedance spectroscopy to quantify membrane damage by the pore forming toxins. In conclusion, tBLMs are a reliable and complementary method to explore the activity of CDCs in eukaryotic cells and to develop strategies to limit the toxic effects of CDCs. PMID:27211243

  5. Dynamics and Emergent Structures in Active Fluids

    NASA Astrophysics Data System (ADS)

    Baskaran, Aparna

    2014-03-01

    In this talk, we consider an active fluid of colloidal sized particles, with the primary manifestation of activity being a self-replenishing velocity along one body axis of the particle. This is a minimal model for varied systems such as bacterial colonies, cytoskeletal filament motility assays vibrated granular particles and self propelled diffusophoretic colloids, depending on the nature of interaction among the particles. Using microscopic Brownian dynamics simulations, coarse-graining using the tools of non-equilibrium statistical mechanics and analysis of macroscopic hydrodynamic theories, we characterize emergent structures seen in these systems, which are determined by the symmetry of the interactions among the active units, such as propagating density waves, dense stationary bands, asters and phase separated isotropic clusters. We identify a universal mechanism, termed ``self-regulation,'' as the underlying physics that leads to these structures in diverse systems. Support from NSF through DMR-1149266 and DMR-0820492.

  6. Nanoscale Structure at Mineral-Fluid Interfaces

    NASA Astrophysics Data System (ADS)

    Sturchio, N. C.; Sturchio, N. C.; Fenter, P.; Cheng, L.; Park, C.; Zhang, Z.; Zhang, Z.; Nagy, K. L.; Schlegel, M. L.

    2001-12-01

    The nature of nanoparticles and their role in the natural environment is currently a subject of renewed interest. The high surface area (and surface area-to-volume ratio) of nanoparticles exerts a widespread influence on geochemical reactions and transport processes. A thorough understanding of the nanoscale world remains largely hypothetical, however, because of the challenges associated with characterizing nanoscale structures and processes. Recent insights gained from high-resolution synchrotron x-ray reflectivity measurements at the solid-fluid interfaces of macroscopic (i.e., mm-scale) mineral particles may provide relevant guidelines for expected nanoparticle surface structures. For example, at calcite-water and barite-water interfaces, undercoordinated surface cations bond with water species of variable protonation, and modest relaxations (to several hundredths of a nanometer) affect the outermost unit cells [1,2]. Undercoordinated tetrahedral ions at aluminosilicate surfaces also bond with water species, whereas interstitial or interlayer alkali or alkaline earth ions at the surface may readily exchange with hydronium or other ions; modest relaxations also affect the outermost unit cells [3,4]. Modulation of liquid water structure out to about one nanometer has been observed at the (001) cleavage surface of muscovite in deionized water, and may be present at other mineral-fluid interfaces [4]. Dissolution mechanisms at the orthoclase-water interface have been clarified by combining x-ray reflectivity and scanning force microscopy measurements [5]. Further progress in understanding nanoscale structures and processes at macroscopic mineral-water interfaces is likely to benefit nanoparticle studies. [1] Fenter et al. (2000) Geochim. Cosmochim. Acta 64, 1221-1228. [2] Fenter et al. (2001) J. Phys. Chem. B 105(34), 8112-8119. [3] Fenter et al. (2000) Geochim. Cosmochim. Acta 64, 3663-3673. [4] Cheng et al. (2001) Phys. Rev. Lett., (in press). [5] Teng et al

  7. Probing the Structure of the Mechanosensitive Channel of Small Conductance in Lipid Bilayers with Pulsed Electron-Electron Double Resonance

    PubMed Central

    Ward, Richard; Pliotas, Christos; Branigan, Emma; Hacker, Christian; Rasmussen, Akiko; Hagelueken, Gregor; Booth, Ian R.; Miller, Samantha; Lucocq, John; Naismith, James H.; Schiemann, Olav

    2014-01-01

    Mechanosensitive channel proteins are important safety valves against osmotic shock in bacteria, and are involved in sensing touch and sound waves in higher organisms. The mechanosensitive channel of small conductance (MscS) has been extensively studied. Pulsed electron-electron double resonance (PELDOR or DEER) of detergent-solubilized protein confirms that as seen in the crystal structure, the outer ring of transmembrane helices do not pack against the pore-forming helices, creating an apparent void. The relevance of this void to the functional form of MscS in the bilayer is the subject of debate. Here, we report PELDOR measurements of MscS reconstituted into two lipid bilayer systems: nanodiscs and bicelles. The distance measurements from multiple mutants derived from the PELDOR data are consistent with the detergent-solution arrangement of the protein. We conclude, therefore, that the relative positioning of the transmembrane helices is preserved in mimics of the cell bilayer, and that the apparent voids are not an artifact of detergent solution but a property of the protein that will have to be accounted for in any molecular mechanism of gating. PMID:24559986

  8. Hydration, structure, and molecular interactions in the headgroup region of dioleoylphosphatidylcholine bilayers: an electron spin resonance study.

    PubMed

    Ge, Mingtao; Freed, Jack H

    2003-12-01

    The relationship between bilayer hydration and the dynamic structure of headgroups and interbilayer water in multilamellar vesicles is investigated by electron spin resonance methods. Temperature variations of the order parameter of a headgroup spin label DPP-Tempo in DOPC in excess water and partially dehydrated (10 wt % water) show a cusp-like pattern around the main phase transition, Tc. This pattern is similar to those of temperature variations of the quadrupolar splitting of interbilayer D2O in PC and PE bilayers previously measured by 2H NMR, indicating that the ordering of the headgroup and the interbilayer water are correlated. The cusp-like pattern of these and other physical properties around Tc are suggestive of quasicritical fluctuations. Also, an increase (a decrease) in ordering of DPP-Tempo is correlated with water moving out of (into) interbilayer region into (from) the bulk water phase near the freezing point, Tf. Addition of cholesterol lowers Tf, which remains the point of increasing headgroup ordering. Using the small water-soluble spin probe 4-PT, it is shown that the ordering of interbilayer water increases with bilayer dehydration. It is suggested that increased ordering in the interbilayer region, implying a lowering of entropy, will itself lead to further dehydration of the interbilayer region until its lowered pressure resists further flow, i.e., an osmotic phenomenon. PMID:14645091

  9. Probing the structure of the mechanosensitive channel of small conductance in lipid bilayers with pulsed electron-electron double resonance.

    PubMed

    Ward, Richard; Pliotas, Christos; Branigan, Emma; Hacker, Christian; Rasmussen, Akiko; Hagelueken, Gregor; Booth, Ian R; Miller, Samantha; Lucocq, John; Naismith, James H; Schiemann, Olav

    2014-02-18

    Mechanosensitive channel proteins are important safety valves against osmotic shock in bacteria, and are involved in sensing touch and sound waves in higher organisms. The mechanosensitive channel of small conductance (MscS) has been extensively studied. Pulsed electron-electron double resonance (PELDOR or DEER) of detergent-solubilized protein confirms that as seen in the crystal structure, the outer ring of transmembrane helices do not pack against the pore-forming helices, creating an apparent void. The relevance of this void to the functional form of MscS in the bilayer is the subject of debate. Here, we report PELDOR measurements of MscS reconstituted into two lipid bilayer systems: nanodiscs and bicelles. The distance measurements from multiple mutants derived from the PELDOR data are consistent with the detergent-solution arrangement of the protein. We conclude, therefore, that the relative positioning of the transmembrane helices is preserved in mimics of the cell bilayer, and that the apparent voids are not an artifact of detergent solution but a property of the protein that will have to be accounted for in any molecular mechanism of gating. PMID:24559986

  10. Influence of temperature on structure and magnetic properties of exchange coupled TbCo/FeNi bilayers.

    PubMed

    Svalov, A V; Balymov, K G; Fernández, A; Orue, I; Larrañaga, A; Vas'kovsky, V O; Gutiérrez, J; Kurlyandskaya, G V

    2012-09-01

    Among amorphous films of rare earth-transition metal (RE-TM) alloys as exchange-biasing layers in magnetoresistive heads and spin-valve sensors, the amorphous Tb-Co films have most high practical potential. In the present work the influence of the temperature and the heat treatment parameters on the structure and magnetic properties was studied for exchange bias FeNi/Tb35Co65 bilayers annealed in vacuum or a nitrogen flow. A simple explanation of the dependence of the magnetic properties on the temperature and the heat treatment parameters connected with structural changes in each one of the layers was proposed. PMID:23035518

  11. Magnetoresistance of Bloch-wall-type magnetic structures induced in NiFe/CoSm exchange-spring bilayers

    NASA Astrophysics Data System (ADS)

    Mibu, K.; Nagahama, T.; Shinjo, T.; Ono, T.

    1998-09-01

    The magnetoresistance originating from magnetic structures with gradually rotating magnetic moments, like a Bloch wall, was investigated using soft-magnetic (NiFe)/hard-magnetic (CoSm) bilayers, whose magnetic structures were well characterized. The magnetoresistance was measured with an electric current in the film plane; the magnetoresistance in this geometry corresponds to that due to a current parallel to a Bloch wall. The main feature of the magnetoresistance curves was ruled by the anisotropic magnetoresistance. It was found that a giant magnetoresistance-type effect coexisted; the effect was very small in comparison with the anisotropic magnetoresistance effect.

  12. Structuralization induced by the photothermal effect in magnetic fluid film

    NASA Astrophysics Data System (ADS)

    Timko, M.; Kopčanský, P.; Repašan, M.; Koneracká, M.; Hnatič, M.; Džarová, A.; Štelina, J.; Musil, C.; Ayrjan, E.

    2008-05-01

    The structuralization of magnetic particles after illumination was experimentally observed in two types of a magnetic fluid based on mineral oil with the magnetite particles covered by monolayer surfactant and kerosene-based magnetic fluid sterically stabilized by a double layer consisting of oleic acid and dodecylbenzensulphonic acid (DBS). This contribution presents a detailed theoretical description of the thermodiffusion process in magnetic fluids, simulation of the structuralization in magnetic fluid with a negative Soret constant, and confirmaton of the negative value of this constant for a kerosene-based magnetic fluid.

  13. Fluid, solid and fluid-structure interaction simulations on patient-based abdominal aortic aneurysm models.

    PubMed

    Kelly, Sinead; O'Rourke, Malachy

    2012-04-01

    This article describes the use of fluid, solid and fluid-structure interaction simulations on three patient-based abdominal aortic aneurysm geometries. All simulations were carried out using OpenFOAM, which uses the finite volume method to solve both fluid and solid equations. Initially a fluid-only simulation was carried out on a single patient-based geometry and results from this simulation were compared with experimental results. There was good qualitative and quantitative agreement between the experimental and numerical results, suggesting that OpenFOAM is capable of predicting the main features of unsteady flow through a complex patient-based abdominal aortic aneurysm geometry. The intraluminal thrombus and arterial wall were then included, and solid stress and fluid-structure interaction simulations were performed on this, and two other patient-based abdominal aortic aneurysm geometries. It was found that the solid stress simulations resulted in an under-estimation of the maximum stress by up to 5.9% when compared with the fluid-structure interaction simulations. In the fluid-structure interaction simulations, flow induced pressure within the aneurysm was found to be up to 4.8% higher than the value of peak systolic pressure imposed in the solid stress simulations, which is likely to be the cause of the variation in the stress results. In comparing the results from the initial fluid-only simulation with results from the fluid-structure interaction simulation on the same patient, it was found that wall shear stress values varied by up to 35% between the two simulation methods. It was concluded that solid stress simulations are adequate to predict the maximum stress in an aneurysm wall, while fluid-structure interaction simulations should be performed if accurate prediction of the fluid wall shear stress is necessary. Therefore, the decision to perform fluid-structure interaction simulations should be based on the particular variables of interest in a given

  14. Bi-layer of nanorods and three-dimensional hierarchical structure of TiO2 for high efficiency dye-sensitized solar cells

    NASA Astrophysics Data System (ADS)

    Li, Weixin; Yang, Junyou; Jiang, Qinghui; Luo, Yubo; Hou, Yaru; Zhou, Shuqin; Zhou, Zhiwei

    2015-06-01

    A novel bi-layer structure assembled by nanorods and three-dimensional hierarchical TiO2 is synthesized by a facile two step hydrothermal method. By adjusting the acid concentration, the morphology of three-dimensional hierarchical TiO2 can be well controlled. This bi-layer structure combines the merits of one-dimensional nanorods which can serve as direct electrons transport pathways and three-dimensional hierarchical structure supplying light scattering ability and large specific surface area for dye loading. Hence, the photovoltaic performance of the dye-sensitized solar cells based on the bi-layer TiO2 is greatly enhanced compared to that of single nanorods film. The maximum short-circuit current and power conversion efficiency of the DSSCs based on bi-layer TiO2 structure reach 12.55 mA/cm2 and 5.61% respectively, which are remarkably larger than those of 5.00 mA/cm2 and 2.38% for the DSSC based on a single layer TiO2 nanorods film. The superior performance of bi-layer TiO2 structure is attributed to the large dye loading amount and light scattering properties due to the unique hierarchical structure.

  15. The development of a bilayer structure of poly(propylene carbonate)/poly(3-hydroxybutyrate) blends from the demixed melt.

    PubMed

    Zhang, Shujing; Sun, Xiaoli; Ren, Zhongjie; Li, Huihui; Yan, Shouke

    2015-12-28

    The miscibility of poly(propylene carbonate) (PPC) and poly(3-hydroxybutyrate) (PHB) blends was analyzed by differential scanning calorimetry (DSC) and polarized optical microscopy (POM). The results indicated that the blends are immiscible at most blending compositions, and a miscible blend can be obtained when the PHB content is as low as 10 wt%. The morphology of the PPC/PHB (70/30) blend film was characterized by POM, scanning electron micrography (SEM) and Fourier transform infrared spectroscopy (FTIR), and the development of a PPC-top and microporous PHB-bottom bilayer structure can be revealed. Different from the normal case, phase separation can take place on the normal direction of the film surface in the PPC/PHB (70/30) blend at 190 °C, attributed to the different surface energies of the two components. The continuous segregation of PPC to the top-layer can result in the crystallization of PHB at the bottom layer and conversely promote the complete development of a bilayer structure. Since the isotropic PPC layer is transparent with no birefringence, the PHB spherulite with a microporous structure at the bottom layer can be observed directly by POM. Moreover, the microporous structure of the bottom layer should be attributed to the solution cast procedure. Thus, some unique crystalline patterns may be created in the demixed crystalline/amorphous polymer blends, which differ greatly from those obtained from the miscible blend systems. PMID:26577534

  16. Bipolar resistive switching and its temperature dependence in the composite structure of BiFeO3 bilayer

    NASA Astrophysics Data System (ADS)

    Ma, W. J.; Xiong, W. M.; Zhang, X. Y.; Wang, Ying; Zhang, H. Y.; Wang, C. Q.; Wang, Biao; Zheng, Yue

    2016-04-01

    In order to demonstrate the control of BiFeO3 thin film on the resistive switching effect and achieve the high-performance resistive switching device, the single layers and bilayer have been fabricated by chemical solution deposition method, respectively. In comparison with the single films, the composite film exhibits great performance of the resistive switching in endurance and repeatability, high stability and resistance ratio of high resistance state to low resistance state. Resistive switching effect in the BiFeO3 composite structure demonstrates an effective way to improve the endurance and repeatability of the resistive switching characteristics by designing the relative devices.

  17. Ripples and the formation of anisotropic lipid domains: imaging two-component supported double bilayers by atomic force microscopy.

    PubMed Central

    Leidy, Chad; Kaasgaard, Thomas; Crowe, John H; Mouritsen, Ole G; Jørgensen, Kent

    2002-01-01

    Direct visualization of the fluid-phase/ordered-phase domain structure in mica-supported bilayers composed of 1,2-dimyristoyl-sn-glycero-3-phosphocholine/1,2-distearoyl-sn-glycero-3-phosphocholine mixtures is performed with atomic force microscopy. The system studied is a double bilayer supported on a mica surface in which the top bilayer (which is not in direct contact with the mica) is visualized as a function of temperature. Because the top bilayer is not as restricted by the interactions with the surface as single supported bilayers, its behavior is more similar to a free-standing bilayer. Intriguing straight-edged anisotropic fluid-phase domains were observed in the fluid-phase/ordered-phase coexistence temperature range, which resemble the fluid-phase/ordered-phase domain patterns observed in giant unilamellar vesicles composed of such phospholipid mixtures. With the high resolution provided by atomic force microscopy, we investigated the origin of these anisotropic lipid domain patterns, and found that ripple phase formation is directly responsible for the anisotropic nature of these domains. The nucleation and growth of fluid-phase domains are found to be directed by the presence of ripples. In particular, the fluid-phase domains elongate parallel to the ripples. The results show that ripple phase formation may have implications for domain formation in biological systems. PMID:12414696

  18. Characterization of fluid transport in microscale structures

    SciTech Connect

    Paul, P.H.

    1998-01-01

    A new tool for imaging both scalar transport and velocity fields in liquid flows through microscale structures is described. The technique employs an ultraviolet laser pulse to write a pattern into the flow by uncaging a fluorescent dye. This is followed, at selected time delays, by flood illumination with a pulse of visible light which excites the uncaged dye. The resulting fluorescence image collected onto a sensitive CCD camera. The instrument is designed as an oil immersion microscope to minimize the beam steering effects. The caged fluorescent dye is seeded in trace quantities throughout the active fluid, thus images with high contrast and minimal distortion due to any molecular diffusion history can be obtained at any point within the microchannel by selectivity activating the dye in the immediate region of interest. The author reports images of pressure- and electrokinetically-driven steady flow within round cross section capillaries having micron scale inner diameters. The author also demonstrates the ability to recover the velocity profile from a time sequence of these scalar images by direct inversion of the conserved scalar advection-convection equation.

  19. Structure and morphology of MgO/YBCO bilayers for biepitaxial junctions

    NASA Astrophysics Data System (ADS)

    Di Chiara, A.; Lombardi, F.; Granozio, F. Miletto; di Uccio, U. Scotti; Valentino, M.; Tafuri, F.; Del Vecchio, A.; De Riccardis, M. F.; Tapfer, L.

    1996-02-01

    (110) MgO thin films have been deposited by RF sputtering on (110) SrTiO 3 and used as buffer layers for YBCO deposition. The MgO films show high morphological quality, as confirmed by X-ray specular reflectivity, and narrow (≈ 1°) X-ray diffraction peaks in the rocking curves measurements. These results are discussed in the framework of an ionic oxide growth model. XRD analyses performed on the bilayer YBCO/MgO (110) confirm the epitaxial growth of the films, with (001) YBCO//(110) MgO. XRD, AFM, SEM measurements are compared with data relative to bilayers deposited on (100) SrTiO 3.

  20. Oxidation of Membrane Curvature-Regulating Phosphatidylethanolamine Lipid Results in Formation of Bilayer and Cubic Structures.

    PubMed

    Sankhagowit, Shalene; Lee, Ernest Y; Wong, Gerard C L; Malmstadt, Noah

    2016-03-15

    Oxidation is associated with conditions related to chronic inflammations and aging. Cubic structures have been observed in the smooth endoplasmic reticulum and mitochondrial membranes of cells under oxidative stress (e.g., tumor cells and virus-infected cells). It has been previously suspected that oxidation can result in the rearrangement of lipids from a fluid lamellar phase to a cubic structure in organelles containing membranes enriched with amphiphiles that have nonzero intrinsic curvature, such as phosphatidylethanolamine (PE) and cardiolipin. This study focuses on the oxidation of 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine (DOPE), a lipid that natively forms an inverted hexagonal phase at physiological conditions. The oxidized samples contain an approximately 3:2 molar ratio of nonoxidized to oxidized DOPE. Optical microscopy images collected during the hydration of this mixture from a dried film suggest that the system evolves into a coexistence of a stable fluid lamellar phase and transient square lattice structures with unit cell sizes of 500-600 nm. Small-angle X-ray scattering of the same lipid mixture yielded a body-centered Im3m cubic phase with the lattice parameter of 14.04 nm. On average, the effective packing parameter of the oxidized DOPE species was estimated to be 0.657 ± 0.069 (standard deviation). This suggests that the oxidation of PE leads to a group of species with inverted molecular intrinsic curvature. Oxidation can create amphiphilic subpopulations that potently impact the integrity of the membrane, since negative Gaussian curvature intrinsic to cubic phases can enable membrane destabilization processes. PMID:26866900

  1. Molecular Dynamics of a Water-Lipid Bilayer Interface

    NASA Technical Reports Server (NTRS)

    Wilson, Michael A.; Pohorille, Andrew

    1994-01-01

    We present results of molecular dynamics simulations of a glycerol 1-monooleate bilayer in water. The total length of analyzed trajectories is 5ns. The calculated width of the bilayer agrees well with the experimentally measured value. The interior of the membrane is in a highly disordered fluid state. Atomic density profile, orientational and conformational distribution functions, and order parameters indicate that disorder increases toward the center of the bilayer. Analysis of out-of-plane thermal fluctuations of the bilayer surfaces occurring at the time scale of the present calculations reveals that the distribution of modes agrees with predictions of the capillary wave model. Fluctuations of both bilayer surfaces are uncorrelated, yielding Gaussian distribution of instantaneous widths of the membrane. Fluctuations of the width produce transient thinning defects in the bilayer which occasionally span almost half of the membrane. The leading mechanism of these fluctuations is the orientational and conformational motion of head groups rather than vertical motion of the whole molecules. Water considerably penetrates the head group region of the bilayer but not its hydrocarbon core. The total net excess dipole moment of the interfacial water points toward the aqueous phase, but the water polarization profile is non-monotonic. Both water and head groups significantly contribute to the surface potential across the interface. The calculated sign of the surface potential is in agreement with that from experimental measurements, but the value is markedly overestimated. The structural and electrical properties of the water-bilayer system are discussed in relation to membrane functions, in particular transport of ions and nonelectrolytes across membranes.

  2. Off-easy-plane antiferromagnetic spin canting in coupled FePt/NiO bilayer structure with perpendicular exchange bias

    NASA Astrophysics Data System (ADS)

    Gao, Tenghua; Itokawa, Nobuhide; Wang, Jian; Yu, Youxing; Harumoto, Takashi; Nakamura, Yoshio; Shi, Ji

    2016-08-01

    We report on the investigation of perpendicular exchange bias in FePt (001 ) /NiO (1 ¯1 ¯1 ) orthogonal exchange couple with FePt partially L 10 ordered. From initial magnetization curve measurement and magnetic domain imaging, we find that, for the as-grown bilayer structure, the FePt layer experiences a small-angle magnetization rotation when it is magnetized near to saturation in film normal direction. After field cooling, the bilayer structure shows a significant enhancement of perpendicular magnetic anisotropy, indicating the field mediated coupling between the spins across the FePt/NiO interface. According to Koon's theoretical calculation on the basis of lowest energy ferromagnetic/antiferromagnetic coupling configuration for compensated spins at antiferromagnetic side, we consider slightly slanted Ni spins at the interface off the (1 ¯1 ¯1 ) easy plane can stabilize the spin coupling between FePt and NiO and result in the observed exchange bias in this paper. This consideration was further confirmed by stripe domain width calculation.

  3. NMR structural studies of the bacterial outer membrane protein OmpX in oriented lipid bilayer membranes

    PubMed Central

    Mahalakshmi, Radhakrishnan; Franzin, Carla M.; Choi, Jungyuen; Marassi, Francesca M.

    2008-01-01

    SUMMARY The β-barrels found in the outer membranes of prokaryotic and eukaryotic organisms constitute an important functional class of proteins. Here we present solid-state NMR spectra of the bacterial outer membrane protein OmpX in oriented lipid bilayer membranes. We show that OmpX is folded in both glass-supported oriented lipid bilayers and in lipid bicelles that can be magnetically oriented with the membrane plane parallel or perpendicular to the direction of the magnetic field. The presence of resolved peaks in these spectra demonstrates that OmpX undergoes rotational diffusion around an axis perpendicular to the membrane surface. A tightly hydrogen-bonded domain of OmpX resists exchange with D2O for days and is assigned to the transmembrane β-barrel, while peaks at isotropic resonance frequencies that disappear rapidly in D2O are assigned to the extracellular and periplasmic loops. The two-dimensional 1H/15N separated local field spectra of OmpX have several resolved peaks, and agree well with the spectra calculated from the crystal structure of OmpX rotated with the barrel axis nearly parallel (5° tilt) to the direction of the magnetic field. The data indicate that it will be possible to obtain site-specific resonance assignments and to determine the structure, tilt, and rotation of OmpX in membranes using the solid-state NMR methods that are currently being applied to α-helical membrane proteins. PMID:17916325

  4. Simulation study of the structure and phase behavior of ceramide bilayers and the role of lipid head group chemistry

    PubMed Central

    Guo, Shan; Moore, Timothy C.; Iacovella, Christopher R.; Strickland, L. Anderson; McCabe, Clare

    2014-01-01

    Ceramides are known to be a key component of the stratum corneum, the outermost protective layer of the skin that controls barrier function. In this work, molecular dynamics simulations are used to examine the behavior of ceramide bilayers, focusing on non-hydroxy sphingosine (NS) and non-hydroxy phytosphingosine (NP) ceramides. Here, we propose a modified version of the CHARMM force field for ceramide simulation, which is directly compared to the more commonly used GROMOS-based force field of Berger (Biophys. J. 1997, 72); while both force fields are shown to closely match experiment from a structural standpoint at the physiological temperature of skin, the modified CHARMM force field is better able to capture the thermotropic phase transitions observed in experiment. The role of ceramide chemistry and its impact on structural ordering is examined by comparing ceramide NS to NP, using the validated CHARMM-based force field. These simulations demonstrate that changing from ceramide NS to NP results in changes to the orientation of the OH groups in the lipid headgroups. The arrangement of OH groups perpendicular to the bilayer normal for ceramide NP, verse parallel for NS, results in the formation of a distinct hydrogen bonding network, that is ultimately responsible for shifting the gel-to-liquid phase transition to higher temperature, in direct agreement with experiment. PMID:24501589

  5. Simulation study of the structure and phase behavior of ceramide bilayers and the role of lipid head group chemistry.

    PubMed

    Guo, Shan; Moore, Timothy C; Iacovella, Christopher R; Strickland, L Anderson; McCabe, Clare

    2013-11-12

    Ceramides are known to be a key component of the stratum corneum, the outermost protective layer of the skin that controls barrier function. In this work, molecular dynamics simulations are used to examine the behavior of ceramide bilayers, focusing on non-hydroxy sphingosine (NS) and non-hydroxy phytosphingosine (NP) ceramides. Here, we propose a modified version of the CHARMM force field for ceramide simulation, which is directly compared to the more commonly used GROMOS-based force field of Berger (Biophys. J. 1997, 72); while both force fields are shown to closely match experiment from a structural standpoint at the physiological temperature of skin, the modified CHARMM force field is better able to capture the thermotropic phase transitions observed in experiment. The role of ceramide chemistry and its impact on structural ordering is examined by comparing ceramide NS to NP, using the validated CHARMM-based force field. These simulations demonstrate that changing from ceramide NS to NP results in changes to the orientation of the OH groups in the lipid headgroups. The arrangement of OH groups perpendicular to the bilayer normal for ceramide NP, verse parallel for NS, results in the formation of a distinct hydrogen bonding network, that is ultimately responsible for shifting the gel-to-liquid phase transition to higher temperature, in direct agreement with experiment. PMID:24501589

  6. Hexagonal bilayer structures formed by three out of the four subunits of the extracellular hemoglobin of Lumbricus terrestris

    SciTech Connect

    Kapp, O.H.; Mainwaring, M.G.; Vinogradov, S.N.; Crewe, A.V.

    1987-05-01

    A fraction of the extracellular hemoglobin of Lumbricus terrestris, obtained by gel filtration at neutral pH subsequent to dissociation either at pH 9.8 or at pH 4.0 or at pH 7.0 in 10 mM sodium phosphotungstate, consisting of the three subunits D1 (31 kDa), D2 (37 kDa) and T (50 kDa), produced two peaks when subjected to FPLC on a Superose 6 column at neutral pH. Peak I, eluting at a slightly greater volume than the native hemoglobin, consisted of reassociated hexagonal bilayer structures when examined by scanning transmission electron microscopy. The dimensions of the three reassociated hexagonal bilayer structures were 25 nm x 16 nm. Although the latter are smaller than the dimensions of the native hemoglobin, 30 nm x 20 nm, the diameter of the central cavity remained unchanged. Subtraction of the digitized and averaged images of the reassociated forms from those of the native hemoglobin suggested that the spatial localization of the fourth subunit, subunit M (16.7 kDa), was limited primarily to the periphery of the molecule.

  7. All-atom simulations and free-energy calculations of coiled-coil peptides with lipid bilayers: binding strength, structural transition, and effect on lipid dynamics.

    PubMed

    Woo, Sun Young; Lee, Hwankyu

    2016-01-01

    Peptides E and K, which are synthetic coiled-coil peptides for membrane fusion, were simulated with lipid bilayers composed of lipids and cholesterols at different ratios using all-atom models. We first calculated free energies of binding from umbrella sampling simulations, showing that both E and K peptides tend to adsorb onto the bilayer surface, which occurs more strongly in the bilayer composed of smaller lipid headgroups. Then, unrestrained simulations show that K peptides more deeply insert into the bilayer with partially retaining the helical structure, while E peptides less insert and predominantly become random coils, indicating the structural transition from helices to random coils, in quantitative agreement with experiments. This is because K peptides electrostatically interact with lipid phosphates, as well as because hydrocarbons of lysines of K peptide are longer than those of glutamic acids of E peptide and thus form stronger hydrophobic interactions with lipid tails. This deeper insertion of K peptide increases the bilayer dynamics and a vacancy below the peptide, leading to the rearrangement of smaller lipids. These findings help explain the experimentally observed or proposed differences in the insertion depth, binding strength, and structural transition of E and K peptides, and support the snorkeling effect. PMID:26926570

  8. All-atom simulations and free-energy calculations of coiled-coil peptides with lipid bilayers: binding strength, structural transition, and effect on lipid dynamics

    PubMed Central

    Woo, Sun Young; Lee, Hwankyu

    2016-01-01

    Peptides E and K, which are synthetic coiled-coil peptides for membrane fusion, were simulated with lipid bilayers composed of lipids and cholesterols at different ratios using all-atom models. We first calculated free energies of binding from umbrella sampling simulations, showing that both E and K peptides tend to adsorb onto the bilayer surface, which occurs more strongly in the bilayer composed of smaller lipid headgroups. Then, unrestrained simulations show that K peptides more deeply insert into the bilayer with partially retaining the helical structure, while E peptides less insert and predominantly become random coils, indicating the structural transition from helices to random coils, in quantitative agreement with experiments. This is because K peptides electrostatically interact with lipid phosphates, as well as because hydrocarbons of lysines of K peptide are longer than those of glutamic acids of E peptide and thus form stronger hydrophobic interactions with lipid tails. This deeper insertion of K peptide increases the bilayer dynamics and a vacancy below the peptide, leading to the rearrangement of smaller lipids. These findings help explain the experimentally observed or proposed differences in the insertion depth, binding strength, and structural transition of E and K peptides, and support the snorkeling effect. PMID:26926570

  9. All-atom simulations and free-energy calculations of coiled-coil peptides with lipid bilayers: binding strength, structural transition, and effect on lipid dynamics

    NASA Astrophysics Data System (ADS)

    Woo, Sun Young; Lee, Hwankyu

    2016-03-01

    Peptides E and K, which are synthetic coiled-coil peptides for membrane fusion, were simulated with lipid bilayers composed of lipids and cholesterols at different ratios using all-atom models. We first calculated free energies of binding from umbrella sampling simulations, showing that both E and K peptides tend to adsorb onto the bilayer surface, which occurs more strongly in the bilayer composed of smaller lipid headgroups. Then, unrestrained simulations show that K peptides more deeply insert into the bilayer with partially retaining the helical structure, while E peptides less insert and predominantly become random coils, indicating the structural transition from helices to random coils, in quantitative agreement with experiments. This is because K peptides electrostatically interact with lipid phosphates, as well as because hydrocarbons of lysines of K peptide are longer than those of glutamic acids of E peptide and thus form stronger hydrophobic interactions with lipid tails. This deeper insertion of K peptide increases the bilayer dynamics and a vacancy below the peptide, leading to the rearrangement of smaller lipids. These findings help explain the experimentally observed or proposed differences in the insertion depth, binding strength, and structural transition of E and K peptides, and support the snorkeling effect.

  10. Solving Fluid Structure Interaction Problems with an Immersed Boundary Method

    NASA Technical Reports Server (NTRS)

    Barad, Michael F.; Brehm, Christoph; Kiris, Cetin C.

    2016-01-01

    An immersed boundary method for the compressible Navier-Stokes equations can be used for moving boundary problems as well as fully coupled fluid-structure interaction is presented. The underlying Cartesian immersed boundary method of the Launch Ascent and Vehicle Aerodynamics (LAVA) framework, based on the locally stabilized immersed boundary method previously presented by the authors, is extended to account for unsteady boundary motion and coupled to linear and geometrically nonlinear structural finite element solvers. The approach is validated for moving boundary problems with prescribed body motion and fully coupled fluid structure interaction problems. Keywords: Immersed Boundary Method, Higher-Order Finite Difference Method, Fluid Structure Interaction.

  11. Structure-Enhanced Yield Shear Stress in Electrorheological Fluids

    NASA Astrophysics Data System (ADS)

    Tao, R.; Lan, Y. C.; Xu, X.

    A new technology, compression-assisted aggregation, is developed to enhance the strength of electrorheological (ER) fluids. The yield shear stress of ER fluids depends on the fluid microstructure. The unassisted electric-field induced ER structure mainly consists of single chains, whose weak points are at their ends. This new technology produces a structure consisting of robust thick columns with strong ends. As the weak points of the original ER structure are greatly enforced, the new structure makes ER fluids super-strong: At a moderate electric field and moderate pressure the yield shear stress of ER fluids at 35% volume fraction exceeds 100 kPa, well above any requirement for major industrial applications.

  12. Structure and dehydration of layered perovskite niobate with bilayer hydrates prepared by exfoliation/self-assembly process

    SciTech Connect

    Chen Yufeng; Zhao Xinhua; Ma Hui; Ma Shulan; Huang Gailing; Makita, Yoji; Bai Xuedong; Yang Xiaojing

    2008-07-15

    The crystals of an H-form niobate of HCa{sub 2}Nb{sub 3}O{sub 10}.xH{sub 2}O (x=0.5) being tetragonal symmetry (space group P4/mbm) with unit cell parameters a=5.4521(6) and c=14.414(2) A were exfoliated into nanosheets with the triple-layered perovskite structure. The colloid suspension of the nanosheets was put into dialysis membrane tubing and allowed self-assembly in a dilute KCl solution. By this method, a novel layered K-form niobate KCa{sub 2}Nb{sub 3}O{sub 10}.xH{sub 2}O (x=1.3, typically) with bilayer hydrates in the interlayer was produced. The Rieveld refinement and transmission electron microscope (TEM)/selected-area electron diffraction (SAED) observation indicated that the orientations of the a-/b-axis of each nanosheet as well as the c-axis are uniform, and the self-assembled compound had the same symmetry, tetragonal (P4/mbm) with a=5.453(2) and c=16.876(5) A, as the H-form precursor; the exfoliation/self-assembly process does not markedly affect the two-dimensional lattice of the layer. The large basal spacing resulted from the interlayer K{sup +} ions solvated by two layers of water molecules. The interlayer bilayers-water was gradually changed to monolayer when the temperatures higher than 100 deg. C, and all the water molecules lost when over 600 deg. C. Accompanying the dehydration, the crystal structure transformed from tetragonal to orthorhombic symmetry. Water molecules may take an important role for the layer layered compound to adjust the unit cell to tetragonal symmetry. - Graphical abstract: The structure of layered perovskite niobate KCa{sub 2}Nb{sub 3}O{sub 10}.xH{sub 2}O (x=1.3) having a bilayers-hydrates interlayer, obtained via the exfoliation of an H-form precursor and the self-assembly of Ca{sub 2}Nb{sub 3}O{sub 10}{sup -} nanosheets, was first discussed in detail and determined to be tetragonal symmetry (P4/mbm). The dehydration resulted in the structural transformation to orthorhombic structure.

  13. Ordered stacking of F-actin layers and mixed lipid bilayers: a columnar liquid crystal.

    PubMed

    Caillé, A; Artzner, F; Amblard, F

    2013-01-25

    In this Letter, we show how the grooved helical structure of actin microfilaments (F-actin) interacting with mixed fluid lipid bilayers leads to handedness-independent 1D lipid bilayer undulations coupled to longitudinal in-plane ordering of the microfilaments. This longitudinal ordering is forced by the emerging in-plane compression and curvature energy terms of the straight 1D bilayer undulation wave fronts. Thereby, adjacent helices are set into registry along their long axis in their monolayer and π shifted between adjacent monolayers. An ordered composite multilamellar structure emerges by alternate stacking of these lipid bilayers and monolayers of F-actin. This two-dimensionally ordered system has the symmetries of a centered rectangular columnar liquid crystal, the straight 1D wave fronts playing the role of the classical molecular columns. PMID:25166203

  14. Structure and stability of phospholipid bilayers hydrated by a room-temperature ionic liquid/water solution: a neutron reflectometry study.

    PubMed

    Benedetto, Antonio; Heinrich, Frank; Gonzalez, Miguel A; Fragneto, Giovanna; Watkins, Erik; Ballone, Pietro

    2014-10-23

    Neutron reflectometry (NR) measurements were carried out to probe the structure and stability of two model biomembranes consisting of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) and 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine (DMPC) phospholipid bilayers hydrated by water solutions of two prototypical room-temperature ionic liquids (RTILs), namely, 1-butyl-3-methyl-imidazolium chloride ([bmim][Cl]) and choline chloride ([Chol][Cl]) at concentrations of 0.1 M and 0.5 M, respectively. The raw data were analyzed by fitting a distribution of scattering length densities arising from the different chemical species in the system. The results of this analysis show that (a) for all systems and concentrations that we considered, the thickness of the bilayers shrinks by ∼1 Å upon dissolving the ionic liquid into water and that (b) the RTIL ions enter the bilayer, finding their way to a preferred location in the lipid range that is nearly independent of the lipid and of the [bimim](+) or [Chol](+) choice. The volume fraction of RTIL sorbed in/on the bilayer, however, does depend on the lipid, but, again, is the same for [bmim][Cl] and for [Chol][Cl]. Thus, the RTIL occupies ∼5% of the bilayer volume in POPC, rising to ∼10% in DMPC. Repeating the measurements and data analysis after rinsing in pure water shows that the changes in the bilayer due to the RTIL sorption are irreversible and that a measurable amount of IL remains in the lipid fraction, that is, ∼2.5% of the bilayer volume in POPC and ∼8% in DMPC. PMID:25251987

  15. Structural and magnetic properties of epitaxial Fe/CoO bilayers on Ag(001)

    NASA Astrophysics Data System (ADS)

    Abrudan, R.; Miguel, J.; Bernien, M.; Tieg, C.; Piantek, M.; Kirschner, J.; Kuch, W.

    2008-01-01

    We have investigated the magnetic coupling between a metallic ferromagnet and an oxidic antiferromagnet in epitaxial single-crystalline Fe/CoO bilayers on Ag(001) using x-ray absorption spectroscopy. Absorption spectra taken from bilayers with different amounts of deposited Fe show only a weak indication for the formation of Fe oxide at the Fe/CoO interface. From the spectral shape, it is concluded that an FeO type of oxide is formed. X-ray magnetic circular dichroism (XMCD) measurements exhibit a sizable induced ferromagnetic signal at the CoL2,3 absorption edges, corresponding to an interface layer of 1.1 ML of CoO in which the Co magnetic moments couple with the Fe moments. The angular dependence of the Fe XMCD and Co x-ray magnetic linear dichroic signals at the L2,3 edges shows that the orientation of the Co and Fe spins is parallel along the crystallographic ⟨110⟩ directions.

  16. Pre-resonance-stimulated Raman scattering for water bilayer structure on laser-induced plasma bubble surface.

    PubMed

    Li, Zhanlong; Li, Hongdong; Fang, Wenhui; Wang, Shenghan; Sun, Chenglin; Li, Zuowei; Men, Zhiwei

    2015-07-15

    Pre-resonance-stimulated Raman scattering (PSRS) from water molecules in the air/water interfacial regions was studied when the laser-induced plasma bubble was generated at the interfaces. A characteristically lower Raman shift of OH-stretching vibrational modes of water molecules at around 3000  cm(-1) (370 meV) was observed, in which the mechanisms were possibly attributed to the strong hydrogen bond in a well-ordered water bilayer structure that was formed on a laser-induced plasma bubble surface. Simultaneously, the PSRS of ice Ih at about 3100  cm(-1) was obtained, which also belonged to the strong hydrogen bond effect in ice Ih structure. PMID:26176442

  17. Probing structural features of Alzheimer's amyloid-β pores in bilayers using site-specific amino acid substitutions.

    PubMed

    Capone, Ricardo; Jang, Hyunbum; Kotler, Samuel A; Kagan, Bruce L; Nussinov, Ruth; Lal, Ratnesh

    2012-01-24

    A current hypothesis for the pathology of Alzheimer's disease (AD) proposes that amyloid-β (Aβ) peptides induce uncontrolled, neurotoxic ion flux across cellular membranes. The mechanism of ion flux is not fully understood because no experiment-based Aβ channel structures at atomic resolution are currently available (only a few polymorphic states have been predicted by computational models). Structural models and experimental evidence lend support to the view that the Aβ channel is an assembly of loosely associated mobile β-sheet subunits. Here, using planar lipid bilayers and molecular dynamics (MD) simulations, we show that amino acid substitutions can be used to infer which residues are essential for channel structure. We created two Aβ(1-42) peptides with point mutations: F19P and F20C. The substitution of Phe19 with Pro inhibited channel conductance. MD simulation suggests a collapsed pore of F19P channels at the lower bilayer leaflet. The kinks at the Pro residues in the pore-lining β-strands induce blockage of the solvated pore by the N-termini of the chains. The cysteine mutant is capable of forming channels, and the conductance behavior of F20C channels is similar to that of the wild type. Overall, the mutational analysis of the channel activity performed in this work tests the proposition that the channels consist of a β-sheet rich organization, with the charged/polar central strand containing the mutation sites lining the pore, and the C-terminal strands facing the hydrophobic lipid tails. A detailed understanding of channel formation and its structure should aid studies of drug design aiming to control unregulated Aβ-dependent ion fluxes. PMID:22242635

  18. [Highly Efficient Bilayer-Structure Yellow-Green OLED with MADN Hole-Transport Layer and the Impedance Spectroscopy Analysis].

    PubMed

    Zhang, Xiao-wen; Mo, Bing-jie; Liu, Li-ming; Wang, Hong-hang; Chen, Er-wei; Xu, Ji-wen; Wang, Hua

    2015-12-01

    Abstract Highly efficient bilayer-structure yellow-green organic light-emitting device (OLED) has been demonstrated based on MADN as hole-transport layer (HTL) and host-guest coped system of [Alq₃: 0.7 Wt% rubrene] as emitting and electron-trans- port layer. The device gives yellow-green emission through incomplete energy transfer from the host of Alq₃ to the guest of ru- brene. An electroluminescent peak of 560 nm, 1931 CIE color coordinates of (0.46, 0.52) and a maximum current efficiency of 7.63 cd · A⁻¹ (which has been enhanced by 30% in comparison with the counterpart having conventional NPB HTL) are ob- served. The hole-transporting characteristics of MADN and NPB have been systematically investigated by constructing hole-only devices and employing impedance spectroscopy analysis. Our results indicate that MADN can be served as an effective hole-trans- port material and its hole-transporting ability is slightly inferior to NPB. This overcomes the shortcoming of hole transporting more quickly than electron in OLED and improves carrier balance in the emitting layer. Consequently, the device current efficien- cy is promoted. In addition, the current efficiency of bilayer-structure OLED with MADN as HTL is comparable to that of conv- entinol trilayer-structure device with MADN as HTL and Alq₃ as electron-transport layer. This indicates that the simplified bi- layer-structure device can be achieved without sacrificing current efficiency. The emitting layer of [Alq: 0.7 Wt% rubrene possesses superior elecron-transporting ability. PMID:26964197

  19. Data supporting beta-amyloid dimer structural transitions and protein-lipid interactions on asymmetric lipid bilayer surfaces using MD simulations on experimentally derived NMR protein structures.

    PubMed

    Cheng, Sara Y; Chou, George; Buie, Creighton; Vaughn, Mark W; Compton, Campbell; Cheng, Kwan H

    2016-06-01

    This data article supports the research article entitled "Maximally Asymmetric Transbilayer Distribution of Anionic Lipids Alters the Structure and interaction with Lipids of an Amyloidogenic Protein Dimer Bound to the Membrane Surface" [1]. We describe supporting data on the binding kinetics, time evolution of secondary structure, and residue-contact maps of a surface-absorbed beta-amyloid dimer protein on different membrane surfaces. We further demonstrate the sorting of annular and non-annular regions of the protein/lipid bilayer simulation systems, and the correlation of lipid-number mismatch and surface area per lipid mismatch of asymmetric lipid membranes. PMID:27054174

  20. Electrical and structural characterization of plasma polymerized polyaniline/TiO2 heterostructure diode: a comparative study of single and bilayer TiO2 thin film electrode.

    PubMed

    Ameen, Sadia; Akhtar, M Shaheer; Kimi, Young Soon; Yang, O-Bong; Shin, Hyung-Shik

    2011-04-01

    A heterostructure was fabricated using p-type plasma polymerized polyaniline (PANI) and n-type (single and bilayer) titanium dioxide (TiO2) thin film on FTO glass. The deposition of single and bilayer TiO2 thin film on FTO substrate was achieved through doctor blade followed by dip coating technique before subjected to plasma enhanced polymerization. To fabricate p-n heterostructure, a plasma polymerization of aniline was conducted using RF plasma at 13.5 MHz and at the power of 120 W on the single and bilayer TiO2 thin film electrodes. The morphological, optical and the structural characterizations revealed the formation of p-n heterostructures between PANI and TiO2 thin film. The PANI/bilayer TiO2 heterostructure showed the improved current-voltage (I-V) characteristics due to the substantial deposition of PANI molecules into the bilayer TiO2 thin film which provided good conducting pathway and reduced the degree of excitons recombination. The change of linear I-V behavior of PANI/TiO2 heterostructure to non linear behavior with top Pt contact layer confirmed the formation of Schottky contact at the interfaces of Pt layer and PANI/TiO2 thin film layers. PMID:21776701

  1. Supersonic Parachute Aerodynamic Testing and Fluid Structure Interaction Simulation

    NASA Astrophysics Data System (ADS)

    Lingard, J. S.; Underwood, J. C.; Darley, M. G.; Marraffa, L.; Ferracina, L.

    2014-06-01

    The ESA Supersonic Parachute program expands the knowledge of parachute inflation and flying characteristics in supersonic flows using wind tunnel testing and fluid structure interaction to develop new inflation algorithms and aerodynamic databases.

  2. Bilayered vascular graft derived from human induced pluripotent stem cells with biomimetic structure and function

    PubMed Central

    Nakayama, Karina H; Joshi, Prajakta A; Lai, Edwina S; Gujar, Prachi; Joubert, Lydia-M; Chen, Bertha; Huang, Ngan F

    2015-01-01

    Background: We developed an aligned bi-layered vascular graft derived from human induced pluripotent stem cells (iPSCs) that recapitulates the cellular composition, orientation, and anti-inflammatory function of blood vessels. Materials & methods: The luminal layer consisted of longitudinal-aligned nanofibrillar collagen containing primary endothelial cells (ECs) or iPSC-derived ECs (iPSC-ECs). The outer layer contained circumferentially oriented nanofibrillar collagen with primary smooth muscle cells (SMCs) or iPSC-derived SMCs(iPSC-SMCs). Results: On the aligned scaffolds, cells organized F-actin assembly within 8º from the direction of nanofibrils. When compared to randomly-oriented scaffolds, EC-seeded aligned scaffolds had significant reduced inflammatory response, based on adhesivity to monocytes. Conclusion: This study highlights the importance of anisotropic scaffolds in directing cell form and function, and has therapeutic significance as physiologically relevant blood vessels. PMID:26440211

  3. Tetra- and Penta-Cyclic Triterpenes Interaction with Lipid Bilayer Membrane: A Structural Comparative Study.

    PubMed

    Abboud, Rola; Charcosset, Catherine; Greige-Gerges, Hélène

    2016-06-01

    The effect of tetracyclic (cortisol, prednisolone, and 9-fluorocortisol acetate) and pentacyclic (uvaol and erythrodiol) triterpenes (TTPs) on the fluidity of dipalmitoyl phosphatidyl choline (DPPC) liposome membrane was investigated by differential scanning calorimetry, Raman spectroscopy, and fluorescence polarization of 1,6-diphenyl-1,3,5-hexatriene (DPH). Liposomes were prepared in the absence and presence of TTPs at molar ratios DPPC:TTP 100:1, 100:2.5, and 100:10. All the studied TTPs abolished the pre-transition and modified the intensity of the Raman peak at 715 cm(-1) proving the interaction of TTP molecules with the choline head group of phospholipids. An increase in the Raman height intensity ratios of the peaks I 2935/2880, I 2844/2880, and I 1090/1130, giving information about the ratio disorder/order of the alkyl chains, and a decrease of the main transition temperature demonstrated the interaction of TTPs with the alkyl chains. The tetracyclic TTPs produced broadening of the phase transition profile. Besides, a scarcely splitting of the main transition peak was obtained with prednisolone and 9-fluorocortisol acetate. The results of fluorescence depolarization of DPH showed that the studied molecules fluidized the liposomal membrane at 25, 41, and 50 °C. Pentacyclic TTPs, being more hydrophobic than tetracyclic ones, demonstrated higher fluidizing effect than tetracyclic TTPs in the liquid crystalline phase suggesting a deeper incorporation in the lipid bilayer. The presence of a free polar head group at the ring D seems to control the TTP incorporation in the bilayer and consequently its effect on the membrane fluidity. PMID:26759229

  4. On the dynamics of molecular self-assembly and the structural analysis of bilayer membranes using coarse-grained molecular dynamics simulations.

    PubMed

    Schindler, Tanja; Kröner, Dietmar; Steinhauser, Martin O

    2016-09-01

    We present a molecular dynamics simulation study of the self-assembly of coarse-grained lipid molecules from unbiased random initial configurations. Our lipid model is based on a well-tried CG polymer model with an additional potential that mimics the hydrophobic properties of lipid tails. We find that several stages of self-organization of lipid clusters are involved in the dynamics of bilayer formation and that the resulting equilibrium structures sensitively depend on the strength of hydrophobic interactions hc of the lipid tails and on temperature T. The obtained stable lipid membranes are quantitatively analyzed with respect to their local structure and their degree of order. At equilibrium, we obtain self-stabilizing bilayer membrane structures that exhibit a bending stiffness κB and compression modulus KC comparable to experimental measurements under physiological conditions. We present a phase diagram of our lipid model which covers a sol-gel transition, a liquid (or gel-like) phase including stable bilayer structures and vesicle formation, as well as a quasi-crystalline phase. We also determine the exact conditions for temperature T and degree of hydrophobicity hc for stable bilayer formation including closed vesicles. PMID:27216316

  5. Enhanced resistive switching and multilevel behavior in bilayered HfAlO/HfAlO{sub x} structures for non-volatile memory applications

    SciTech Connect

    Faita, F. L.; Silva, J. P. B.; Pereira, M.; Gomes, M. J. M.

    2015-12-14

    In this work, hafnium aluminum oxide (HfAlO) thin films were deposited by ion beam sputtering deposition technique on Si substrate. The presence of oxygen vacancies in the HfAlO{sub x} layer deposited in oxygen deficient environment is evidenced from the photoluminescence spectra. Furthermore, HfAlO(oxygen rich)/HfAlO{sub x}(oxygen poor) bilayer structures exhibit multilevel resistive switching (RS), and the switching ratio becomes more prominent with increasing the HfAlO layer thickness. The bilayer structure with HfAlO/HfAlO{sub x} thickness of 30/40 nm displays the enhanced multilevel resistive switching characteristics, where the high resistance state/intermediate resistance state (IRS) and IRS/low resistance state resistance ratios are ≈10{sup 2} and ≈5 × 10{sup 5}, respectively. The switching mechanisms in the bilayer structures were investigated by the temperature dependence of the three resistance states. This study revealed that the multilevel RS is attributed to the coupling of ionic conduction and the metallic conduction, being the first associated to the formation and rupture of conductive filaments related to oxygen vacancies and the second with the formation of a metallic filament. Moreover, the bilayer structures exhibit good endurance and stability in time.

  6. Some aspects of fluid-structure coupling. [LMFBR

    SciTech Connect

    Kulak, R.F.

    1982-01-01

    This paper primarily discusses the formulation used in an algorithm that couples three-dimensional hydrodynamic and structural domains. The fluid domain is governed by the Navier-Stokes equations, and the structural domain is governed by the equations of nonlinear structural dynamics. Here, both the fluid and structure are discretized using finite elements. The fluid is discretized with eight-noded quasi-Eulerian hexahedrons and the structural components are represented by Lagrangian triangular plate elements. The semi-discretized equations of motion are solved using an explicit temporal integrator. The coupling is accomplished by satisfying interface mechanics. The structure imposes kinematic constraints to the moving fluid boundary, and the fluid in turn provides an external loading on the structure. At each interface node, normals are computed from the nodal basis functions of only the hydrodynamic nodes. By defining the interface normal in this manner, it becomes independent of the type of structural boundary (i.e. shell, plate, continuum etc.) and thus makes this aspect of the coupling independent of the structure type.

  7. Suppression of photo-bias induced instability for amorphous indium tungsten oxide thin film transistors with bi-layer structure

    NASA Astrophysics Data System (ADS)

    Liu, Po-Tsun; Chang, Chih-Hsiang; Chang, Chih-Jui

    2016-06-01

    This study investigates the instability induced by bias temperature illumination stress (NBTIS) for an amorphous indium-tungsten-oxide thin film transistor (a-IWO TFT) with SiO2 backchannel passivation layer (BPL). It is found that this electrical degradation phenomenon can be attributed to the generation of defect states during the BPL process, which deteriorates the photo-bias stability of a-IWO TFTs. A method proposed by adding an oxygen-rich a-IWO thin film upon the a-IWO active channel layer could effectively suppress the plasma damage to channel layer during BPL deposition process. The bi-layer a-IWO TFT structure with an oxygen-rich back channel exhibits superior electrical reliability of device under NBTIS.

  8. Characteristic length scale of the magnon accumulation in Fe3O4/Pt bilayer structures by incoherent thermal excitation

    NASA Astrophysics Data System (ADS)

    Anadón, A.; Ramos, R.; Lucas, I.; Algarabel, P. A.; Morellón, L.; Ibarra, M. R.; Aguirre, M. H.

    2016-07-01

    The dependence of Spin Seebeck effect (SSE) with the thickness of the magnetic materials is studied by means of incoherent thermal excitation. The SSE voltage signal in Fe3O4/Pt bilayer structure increases with the magnetic material thickness up to 100 nm, approximately, showing signs of saturation for larger thickness. This dependence is well described in terms of a spin current pumped in the platinum film by the magnon accumulation in the magnetic material. The spin current is generated by a gradient of temperature in the system and detected by the Pt top contact by means of inverse spin Hall effect. Calculations in the frame of the linear response theory adjust with a high degree of accuracy the experimental data, giving a thermal length scale of the magnon accumulation (Λ) of 17 ± 3 nm at 300 K and Λ = 40 ± 10 nm at 70 K.

  9. Topological modification of the electronic structure by Bi-bilayers lying deep inside bulk Bi₂Se₃.

    PubMed

    Lee, Paengro; Kim, Jinwoong; Kim, Jin Gul; Ryu, Min-tae; Park, Hee-min; Kim, Namdong; Kim, Yongsam; Lee, Nam-Suk; Kioussis, Nicholas; Jhi, Seung-Hoon; Chung, Jinwook

    2016-03-01

    We observe the modified surface states of an epitaxial thin film of a homologous series of (Bi2)m(Bi2Se3)n, as a topological insulator (TI), by angle-resolved photoemission spectroscopy measurements. A thin film with m : n  =  1 : 3 (Bi8Se9) has been grown with Bi2 bilayers embedded every other three quintuple layers (QLs) of Bi2Se3. Despite the reduced dimension of continuous QLs due to the Bi2 heterolayers, we find that the topological surface states stem from the inverted Bi and Se states and the topologically nontrivial structures are mainly based on the prototype of 3D TI Bi2Se3 without affecting the overall topological order. PMID:26852742

  10. Topological modification of the electronic structure by Bi-bilayers lying deep inside bulk Bi2Se3

    NASA Astrophysics Data System (ADS)

    Lee, Paengro; Kim, Jinwoong; Gul Kim, Jin; Ryu, Min-tae; Park, Hee-min; Kim, Namdong; Kim, Yongsam; Lee, Nam-Suk; Kioussis, Nicholas; Jhi, Seung-Hoon; Chung, Jinwook

    2016-03-01

    We observe the modified surface states of an epitaxial thin film of a homologous series of (Bi2)m(Bi2Se3)n, as a topological insulator (TI), by angle-resolved photoemission spectroscopy measurements. A thin film with m : n  =  1 : 3 (Bi8Se9) has been grown with Bi2 bilayers embedded every other three quintuple layers (QLs) of Bi2Se3. Despite the reduced dimension of continuous QLs due to the Bi2 heterolayers, we find that the topological surface states stem from the inverted Bi and Se states and the topologically nontrivial structures are mainly based on the prototype of 3D TI Bi2Se3 without affecting the overall topological order.

  11. Interaction of n-octyl β,D-glucopyranoside with giant magnetic-fluid-loaded phosphatidylcholine vesicles: direct visualization of membrane curvature fluctuations as a function of surfactant partitioning between water and lipid bilayer.

    PubMed

    Ménager, Christine; Guemghar, Dihya; Cabuil, Valérie; Lesieur, Sylviane

    2010-10-01

    The present study deals with the morphological modifications of giant dioleoyl phosphatidylcholine vesicles (DOPC GUVs) induced by the nonionic surfactant n-octyl β,D-glucopyranoside at sublytic levels, i.e., in the first steps of the vesicle-to-micelle transition process, when surfactant inserts into the vesicle bilayer without disruption. Experimental conditions were perfected to exactly control the surfactant bilayer composition of the vesicles, in line with former work focused on the mechanical properties of the membrane of magnetic-fluid-loaded DOPC GUVs submitted to a magnetic field. The purpose here was to systematically examine, in the absence of any external mechanical constraint, the dynamics of giant vesicle shape and membrane deformations as a function of surfactant partitioning between the aqueous phase and the lipid membrane, beforehand established by turbidity measurements from small unilamellar vesicles. PMID:20825201

  12. Interleaflet mixing and coupling in liquid-disordered phospholipid bilayers.

    PubMed

    Capponi, Sara; Freites, J Alfredo; Tobias, Douglas J; White, Stephen H

    2016-02-01

    Organized as bilayers, phospholipids are the fundamental building blocks of cellular membranes and determine many of their biological functions. Interactions between the two leaflets of the bilayer (interleaflet coupling) have been implicated in the passage of information through membranes. However, physically, the meaning of interleaflet coupling is ill defined and lacks a structural basis. Using all-atom molecular dynamics simulations of fluid phospholipid bilayers of five different lipids with differing degrees of acyl-chain asymmetry, we have examined interleaflet mixing to gain insights into coupling. Reasoning that the transbilayer distribution of terminal methyl groups is an appropriate measure of interleaflet mixing, we calculated the transbilayer distributions of the acyl chain terminal methyl groups for five lipids: dioleoylphosphatidylcholine (DOPC), palmitoyloleoylphosphatidylcholine (POPC), stearoyloleoylphosphatidylcholine (SOPC), oleoylmyristoylphosphatidylcholine (OMPC), and dimyristoylphosphatidylcholine (DMPC). We observed in all cases very strong mixing across the bilayer midplane that diminished somewhat with increasing acyl-chain ordering defined by methylene order parameters. A hallmark of the interleaflet coupling idea is complementarity, which postulates that lipids with short alkyl chains in one leaflet will preferentially associate with lipids with long alkyl chains in the other leaflet. Our results suggest a much more complicated picture for thermally disordered bilayers that we call distributed complementarity, as measured by the difference in the peak positions of the sn-1 and sn-2 methyl distributions in the same leaflet. PMID:26657692

  13. Fluid-Structure Interactions with Flexible and Rigid Bodies

    NASA Astrophysics Data System (ADS)

    Daily, David Jesse

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

  14. Behavior of Bilayer Leaflets in Asymmetric Model Membranes: Atomistic Simulation Studies.

    PubMed

    Tian, Jianhui; Nickels, Jonathan; Katsaras, John; Cheng, Xiaolin

    2016-08-25

    Spatial organization within lipid bilayers is an important feature for a range of biological processes. Leaflet compositional asymmetry and lateral lipid organization are just two of the ways in which membrane structure appears to be more complex than initially postulated by the fluid mosaic model. This raises the question of how the phase behavior in one bilayer leaflet may affect the apposing leaflet and how one begins to construct asymmetric model systems to investigate these interleaflet interactions. Here we report on all-atom molecular dynamics simulations (a total of 4.1 μs) of symmetric and asymmetric bilayer systems composed of liquid-ordered (Lo) or liquid-disordered (Ld) leaflets, based on the nanodomain-forming POPC/DSPC/cholesterol system. We begin by analyzing an asymmetric bilayer with leaflets derived from simulations of symmetric Lo and Ld bilayers. In this system, we observe that the properties of the Lo and Ld leaflets are similar to those of the Lo and Ld leaflets in corresponding symmetric systems. However, it is not obvious that mixing the equilibrium structures of their symmetric counterparts is the most appropriate way to construct asymmetric bilayers nor that these structures will manifest interleaflet couplings that lead to domain registry/antiregistry. We therefore constructed and simulated four additional asymmetric bilayer systems by systematically adding or removing lipids in the Ld leaflet to mimic potential density fluctuations. We find that the number of lipids in the Ld leaflet affects its own properties, as well as those of the apposing Lo leaflet. Collectively, the simulations reveal the presence of weak acyl chain interdigitation across bilayer leaflets, suggesting that interdigitation alone does not contribute significantly to the interleaflet coupling in nonphase-separated bilayers of this chemical composition. However, the properties of both leaflets appear to be sensitive to changes in in-plane lipid packing, possibly

  15. Anomalous structure and dynamics of the Gaussian-core fluid.

    PubMed

    Krekelberg, William P; Kumar, Tanuj; Mittal, Jeetain; Errington, Jeffrey R; Truskett, Thomas M

    2009-03-01

    It is known that there are thermodynamic states for which the Gaussian-core fluid displays anomalous properties such as expansion upon isobaric cooling (density anomaly) and increased single-particle mobility upon isothermal compression (self-diffusivity anomaly). Here, we investigate how temperature and density affect its short-range translational structural order, as characterized by the two-body excess entropy. We find that there is a wide range of conditions for which the short-range translational order of the Gaussian-core fluid decreases upon isothermal compression (structural order anomaly). As we show, the origin of the structural anomaly is qualitatively similar to that of other anomalous fluids (e.g., water or colloids with short-range attractions) and is connected to how compression affects static correlations at different length scales. Interestingly, we find that the self-diffusivity of the Gaussian-core fluid obeys a scaling relationship with the two-body excess entropy that is very similar to the one observed for a variety of simple liquids. One consequence of this relationship is that the state points for which structural, self-diffusivity, and density anomalies of the Gaussian-core fluid occur appear as cascading regions on the temperature-density plane; a phenomenon observed earlier for models of waterlike fluids. There are, however, key differences between the anomalies of Gaussian-core and waterlike fluids, and we discuss how those can be qualitatively understood by considering the respective interparticle potentials of these models. Finally, we note that the self-diffusivity of the Gaussian-core fluid obeys different scaling laws depending on whether the two-body or total excess entropy is considered. This finding, which deserves more comprehensive future study, appears to underscore the significance of higher-body correlations for the behavior of fluids with bounded interactions. PMID:19391927

  16. Phospholipid vesicle fusion on micropatterned polymeric bilayer substrates.

    PubMed

    Okazaki, Takashi; Morigaki, Kenichi; Taguchi, Takahisa

    2006-09-01

    As an approach to create versatile model systems of the biological membrane we have recently developed a novel micropatterning strategy of substrate-supported planar lipid bilayers (SPBs) based on photolithographic polymerization of a diacetylene phospholipid, 1,2-bis(10,12-tricosadiynoyl)-sn-glycero-3-phosphocholine. The micropatterned SPBs are composed of a polymeric bilayer matrix and embedded fluid lipid bilayers. In this study, we investigated the incorporation of fluid bilayers into micropatterned polymeric bilayer matrices through the adsorption and reorganization of phospholipid vesicles (vesicle fusion). Total internal reflection fluorescence microscopy observation showed that vesicle fusion started at the boundary of polymeric bilayers and propagated into the central part of lipid-free regions. On the other hand, quartz crystal microbalance with dissipation monitoring revealed that the transformation from adsorbed vesicles into SPBs was significantly accelerated for substrates with micropatterned polymeric bilayers. These results indicate that the edges of polymeric bilayers catalyze the formation of SPBs by destabilizing adsorbed vesicles and also support the premise that polymeric bilayers and embedded fluid bilayers are forming a continuous hybrid bilayer membrane, sealing energetically unfavorable bilayer edges. PMID:16766614

  17. Structural considerations in designing magnetorheological fluid mounts

    NASA Astrophysics Data System (ADS)

    Nguyen, The; Ciocanel, Constantin; Elahinia, Mohammad

    2010-04-01

    Modern vehicles have been increasingly equipped with advanced technologies such as hybrid and cylinder-on-demand to enhance fuel efficiency. These technologies also come with vibration problems due to the switching between the power sources or the variation of the number of active cylinders. To mitigate these vibrations, a large variety of vibration isolators have been proposed, ranging from passive to active isolators. Semi-active mounts are often preferred to other solutions because of their overall low power requirement in operation as well as relatively simpler configurations. Among the semi-active categories, the magnetorheological fluid (MRF) mounts have been proven to be a viable solution for modern vehicle vibration isolation. These mounts can change their stiffness and damping characteristic without involving moving parts, by controlling the yield stress of the MRF housed inside the mount by means of magnetic field. This study looked into several innovative designs for MRF mounts. The characteristics of the mount depend significantly on the compliances of the rubber, the number and arrangement of the fluid chambers and the number of flow passages connecting the chambers. These parameters provide the designers with various options to design the mounts to function in various conditions and over a wide range of frequencies. Different values of the aforementioned parameters were selected to form specific designs with certain characteristics. Mathematical models have been developed for each design and MATLAB/Simulink was used to simulate the response of each mount to certain excitations. As the hydraulic and magnetorheological (MR) effects are dominant in the mount, the elastomer behavior is considered linear. A discussion of the advantages and disadvantages of each design, based on the simulated response, is presented. The outcomes of this study can be a useful reference for MRF mount designers and leads to the development of a general MRF mount design

  18. Solvent effect on phosphatidylcholine headgroup dynamics as revealed by the energetics and dynamics of two gel-state bilayer headgroup structures at subzero temperatures.

    PubMed Central

    Hsieh, C. H.; Wu, W. G.

    1995-01-01

    The packing and dynamics of lipid bilayers at the phosphocholine headgroup region within the temperature range of -40 to -110 degrees C have been investigated by solid-state nuclear magnetic resonance (NMR) measurements of selectively deuterium-labeled H2O/dimyristoylphosphatidylcholine (DMPC) bilayers. Two coexisting signals with 2H NMR quadrupolar, splittings of 36.1 and 9.3 (or smaller) kHz were detected from the -CD3 of choline methyl group. These two signals have been assigned to two coexisting gel-state headgroup structures with fast rotational motion of -CD3 and -N(CD3)3 group, respectively, with a threefold symmetry. The largest quadrupolar splitting of the NMR signal detected from the -CD2 of C alpha and C beta methylene segment was found to be 115.2 kHz, which is 10% lower than its static value of 128.2 kHz. Thus, there are extensive motions of the entire choline group of gel-state phosphatidylcholine bilayers even at a subzero temperature of -110 degrees C. These results strongly support the previous suggestion (E. J. Dufourc, C. Mayer, J. Stohrer, G. Althoff, and G. Kothe, 1992, Biophys. J. 61:42-57) that 31P chemical shift tensor elements of DMPC determined under similar conditions are not the rigid static values. The free energy difference between the two gel-state headgroup structures was determined to be 26.3 +/- 0.9 kJ/mol for fully hydrated bilayers. Furthermore, two structures with similar free energy difference were also detected for "frozen" phosphorylcholine chloride solution in a control experiment, leading to the conclusion that the two structures may be governed solely by the energetics of fully hydrated phosphocholine headgroup. The intermolecular interactions among lipids, however, stabilize the static headgroup structure as evidenced by the apparently lower free energy difference between the two structures for partially hydrated lipid bilayers. Evidence is also presented to suggest that one of the headgroup structures with

  19. An immersed structure approach for fluid-vegetation interaction

    NASA Astrophysics Data System (ADS)

    Mattis, Steven A.; Dawson, Clint N.; Kees, Christopher E.; Farthing, Matthew W.

    2015-06-01

    We present an immersed structure approach for modeling the interaction between surface flows and vegetation. Fluid flow and rigid and flexible vegetative obstacles are coupled through a local drag relation that conserves momentum. In the presented method, separate meshes are used for the fluid domain and vegetative obstacles. Taking techniques from immersed boundary finite element methods, the effects of the fluid on the vegetative structures and vice versa are calculated using integral transforms. Using a simple elastic structure model we incorporate bending and moving vegetative obstacles. We model flexible vegetation as thin, elastic, inextensible cantilever beams. Using the immersed structure approach, a fully coupled fluid-vegetation interaction model is developed assuming dynamic fluid flow and quasi-static bending. This relatively computationally inexpensive model allows for thousands of vegetative obstacles to be included in a simulation without requiring an extremely refined fluid mesh. The method is validated with comparisons to mean velocity profiles and bent vegetation heights from experiments that are reproduced computationally. We test the method on several channel flow setups. We calculate the bulk drag coefficient in these flow scenarios and analyze their trends with changing model parameters including stem population density and flow Reynolds number. Bulk drag models are the primary method of incorporating small-scale drag from individual plants into a value that can be used in larger-scale models. Upscaled bulk drag quantities from this method may be utilized in larger-scale simulations of flow through vegetation regions.

  20. Structural permeability of fluid-driven fault-fracture meshes

    NASA Astrophysics Data System (ADS)

    Sibson, Richard H.

    1996-08-01

    Fluid redistribution in the crust is influenced by hydraulic gradient, by existing permeability anisotropy arising from bedding and other forms of layering, and by structural permeability developed under the prevailing stress field. Field evidence suggests that mesh structures, comprising faults interlinked with extensional-shear and purely extensional vein-fractures, form important conduits for large volume flow of hydrothermal and hydrocarbon fluids. Meshes may be 'self-generated' by the infiltration of pressurised fluids into a stressed heterogeneous rock mass with varying material properties, developing best where bulk coaxial strain is symmetric with existing layering, but they also form under predominantly simple shear. Fluid passage through such structures generates earthquake swarm activity by distributed fault-valve action along suprahydrostatic gradients that may arise from compaction overpressuring, metamorphic dewatering, magmatic intrusion, and mantle degassing. Within mesh structures, strong directional permeability may develop in the σ2 direction parallel to fault-fracture intersections and orthogonal to fault slip vectors. In particular tectonic settings, this promotes strongly focused flow with high potential for mineralisation. Mesh activation requires the condition Pf ~ σ3 to be maintained for the structures to remain high permeability conduits, requiring fluid overpressuring at other than shallow depths in extensional-transtensional regimes. Favoured localities for mesh development include linkage structures along large-displacement fault zones such as dilational jogs, lateral ramps, and transfer faults. In some circumstances, mesh formation appears to precede the development of major faults.

  1. Electronic structures and elastic properties of monolayer and bilayer transition metal dichalcogenides MX2 (M = Mo, W; X = O, S, Se, Te): A comparative first-principles study

    NASA Astrophysics Data System (ADS)

    Zeng, Fan; Zhang, Wei-Bing; Tang, Bi-Yu

    2015-09-01

    First-principle calculations with different exchange-correlation functionals, including LDA, PBE, and vdW-DF functional in the form of optB88-vdW, have been performed to investigate the electronic and elastic properties of two-dimensional transition metal dichalcogenides (TMDCs) with the formula of MX2(M = Mo, W; X = O, S, Se, Te) in both monolayer and bilayer structures. The calculated band structures show a direct band gap for monolayer TMDCs at the K point except for MoO2 and WO2. When the monolayers are stacked into a bilayer, the reduced indirect band gaps are found except for bilayer WTe2, in which the direct gap is still present at the K point. The calculated in-plane Young moduli are comparable to that of graphene, which promises possible application of TMDCs in future flexible and stretchable electronic devices. We also evaluated the performance of different functionals including LDA, PBE, and optB88-vdW in describing elastic moduli of TMDCs and found that LDA seems to be the most qualified method. Moreover, our calculations suggest that the Young moduli for bilayers are insensitive to stacking orders and the mechanical coupling between monolayers seems to be negligible. Project supported by the Construct Program of the Key Discipline in Hunan Province, China and Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province, China.

  2. Ultrasensitive organic phototransistors with multispectral response based on thin-film/single-crystal bilayer structures

    SciTech Connect

    Pinto, R. M.; Gouveia, W.; Neves, A. I. S.; Alves, H.

    2015-11-30

    We report on highly efficient organic phototransistors (OPTs) based on thin-film/single-crystal planar bilayer junctions between 5,6,11,12-tetraphenyltetracene (rubrene) and [6,6]-phenyl-C{sub 61}-butyric acid methyl ester (PC{sub 61}BM). The OPTs show good field-effect characteristics in the dark, with high hole-mobility (4–5 cm{sup 2} V{sup −1} s{sup −1}), low-contact resistance (20 kΩ cm), and low-operating voltage (≤5 V). Excellent sensing capabilities allow for light detection in the 400–750 nm range, with photocurrent/dark current ratio as high as 4 × 10{sup 4}, responsivity on the order of 20 AW{sup −1} at 27 μW cm{sup −2}, and an external quantum efficiency of 52 000%. Photocurrent generation is attributed to enhanced electron and hole transfer at the interface between rubrene and PC{sub 61}BM, and fast response times are observed as a consequence of the high-mobility of the interfaces. The optoelectronic properties exhibited in these OPTs outperform those typically provided by a-Si based devices, enabling future applications where multifunctionality in a single-device is sought.

  3. Structure and Mechanism of Beta-Hairpin Antimicrobial Peptides in Lipid Bilayers from Solid-State NMR Spectroscopy

    PubMed Central

    Tang, Ming; Hong, Mei

    2010-01-01

    The membrane-bound structure, lipid interaction, and dynamics of the arginine-rich β-hairpin antimicrobial peptide PG-1 as studied by solid-state NMR is highlighted here. A variety of solid-state NMR techniques, including paramagnetic relaxation enhancement, 1H and 19F spin diffusion, dipolar recoupling distance experiments, and 2D anisotropic-isotropic correlation experiments, are used to elucidate the structural basis for the membrane disruptive activity of this representative β-hairpin antimicrobial peptide. We found that PG-1 structure is membrane dependent: in bacteria-mimetic anionic lipid membranes the peptide forms oligomeric transmembrane β-barrels, whereas in cholesterol-rich membranes mimicking eukaryotic cells the peptide forms β-sheet aggregates on the surface of the bilayer. PG-1 causes toroidal pore defects in the anionic membrane, suggesting that the cationic arginine residues drag the lipid phosphate groups along as the peptide inserts. Mutation of PG-1 to reduce the number of cationic residues or to change the arginine guanidinium structure significantly changes the degree of insertion and orientation of the peptide in the lipid membrane, resulting in much weaker antimicrobial activities. PMID:19396367

  4. SPAR improved structure/fluid dynamic analysis capability

    NASA Technical Reports Server (NTRS)

    Oden, J. T.; Pearson, M. L.

    1983-01-01

    The capability of analyzing a coupled dynamic system of flowing fluid and elastic structure was added to the SPAR computer code. A method, developed and adopted for use in SPAR utilizes the existing assumed stress hybrid plan element in SPAR. An operational mode was incorporated in SPAR which provides the capability for analyzing the flaw of a two dimensional, incompressible, viscous fluid within rigid boundaries. Equations were developed to provide for the eventual analysis of the interaction of such fluids with an elastic solid.

  5. Code System for Fluid-Structure Interaction Analysis.

    Energy Science and Technology Software Center (ESTSC)

    2001-05-30

    Version 00 PELE-IC is a two-dimensional semi-implicit Eulerian hydrodynamics program for the solution of incompressible flow coupled to flexible structures. The code was developed to calculate fluid-structure interactions and bubble dynamics of a pressure-suppression system following a loss-of-coolant accident (LOCA). The fluid, structure, and coupling algorithms have been verified by calculation of benchmark problems and air and steam blowdown experiments. The code is written for both plane and cylindrical coordinates. The coupling algorithm is generalmore » enough to handle a wide variety of structural shapes. The concepts of void fractions and interface orientation are used to track the movement of free surfaces, allowing great versatility in following fluid-gas interfaces both for bubble definition and water surface motion without the use of marker particles.« less

  6. Shear modulus of structured electrorheological fluid mixtures.

    PubMed

    Shitara, Kyohei; Sakaue, Takahiro

    2016-05-01

    Some immiscible blends under a strong electric field often exhibit periodic structures, bridging the gap between two electrodes. Upon shear, the structures tilt, and exhibit an elastic response which is mostly governed by the electric energy. Assuming a two-dimensional stripe structure, we calculate the Maxwell stress, and derive an expression for the shear modulus, demonstrating how it depends on the external electric field, the composition, and the dielectric properties of the blend. We also suggest the notion of effective interfacial tension, which renormalizes the effect of the electric field. This leads to a simple derivation of the scaling law for the selection of the wavelength of the structure formed under an electric field. PMID:27300947

  7. Shear modulus of structured electrorheological fluid mixtures

    NASA Astrophysics Data System (ADS)

    Shitara, Kyohei; Sakaue, Takahiro

    2016-05-01

    Some immiscible blends under a strong electric field often exhibit periodic structures, bridging the gap between two electrodes. Upon shear, the structures tilt, and exhibit an elastic response which is mostly governed by the electric energy. Assuming a two-dimensional stripe structure, we calculate the Maxwell stress, and derive an expression for the shear modulus, demonstrating how it depends on the external electric field, the composition, and the dielectric properties of the blend. We also suggest the notion of effective interfacial tension, which renormalizes the effect of the electric field. This leads to a simple derivation of the scaling law for the selection of the wavelength of the structure formed under an electric field.

  8. SPAR improved structure-fluid dynamic analysis capability, phase 2

    NASA Technical Reports Server (NTRS)

    Pearson, M. L.

    1984-01-01

    An efficient and general method of analyzing a coupled dynamic system of fluid flow and elastic structures is investigated. The improvement of Structural Performance Analysis and Redesign (SPAR) code is summarized. All error codes are documented and the SPAR processor/subroutine cross reference is included.

  9. Fluid structure interaction solver coupled with volume of fluid method for two-phase flow simulations

    NASA Astrophysics Data System (ADS)

    Cerroni, D.; Fancellu, L.; Manservisi, S.; Menghini, F.

    2016-06-01

    In this work we propose to study the behavior of a solid elastic object that interacts with a multiphase flow. Fluid structure interaction and multiphase problems are of great interest in engineering and science because of many potential applications. The study of this interaction by coupling a fluid structure interaction (FSI) solver with a multiphase problem could open a large range of possibilities in the investigation of realistic problems. We use a FSI solver based on a monolithic approach, while the two-phase interface advection and reconstruction is computed in the framework of a Volume of Fluid method which is one of the more popular algorithms for two-phase flow problems. The coupling between the FSI and VOF algorithm is efficiently handled with the use of MEDMEM libraries implemented in the computational platform Salome. The numerical results of a dam break problem over a deformable solid are reported in order to show the robustness and stability of this numerical approach.

  10. Discoidal bilayer structure of nascent high density lipoproteins from perfused rat liver.

    PubMed Central

    Hamilton, R L; Williams, M C; Fielding, C J; Havel, R J

    1976-01-01

    image of membranes. These observations suggest that the liver secretes disk-shaped lipid bilayer particles which represent both the nascent form of high density lipoproteins and preferred substrate for lecithin-cholesterol acyltransferase. Images PMID:182724

  11. Order-disorder structural transition in a confined fluid

    NASA Astrophysics Data System (ADS)

    de la Calleja-Mora, E. M.; Krott, Leandro B.; Barbosa, M. C.

    2016-05-01

    In this paper we analyze the amorphous/solid to disordered liquid structural phase transitions of an anomalous confined fluid in terms of their fractal dimensions. The model studied is composed by particles interaction through a two-length scales potential confined by two infinite plates. This fluid that in the bulk exhibits water-like anomalies under confinement forms layers of particles. We show that the fluid at the contact layer forms at high densities structures and transitions that can be mapped into fractal dimensions. The multi-fractal singularity spectrum is obtained in all these cases and it is used as the order parameter to quantify the structural transitions for each stage on the confined liquid. This mapping shows that the fractal dimension increases with the density and with the temperature.

  12. Fluid-structure interaction of reticulated porous wings

    NASA Astrophysics Data System (ADS)

    Strong, Elizabeth; Jawed, Mohammad; Reis, Pedro

    Insects of the orders Neuroptera and Hymenoptera locomote via flapping flight with reticulated wings that have porous structures that confers them with remarkable lightweight characteristics. Yet these porous wings still perform as contiguous plates to provide the necessary aerodynamic lift and drag required for flight. Even though the fluid flow past the bulk of these insects may be in high Reynolds conditions, viscosity can dominate over inertia in the flow through the porous sub-features. Further considering the flexibility of these reticulated wings yields a highly nonlinear fluid-structure interaction problem. We perform a series of dynamically-scaled precision model experiments to gain physical insight into this system. Our experiments are complemented with computer simulations that combine the Discrete Elastic Rods method and a model for the fluid loading that takes into account the `leakiness' through the porous structure. Our results are anticipated to find applications in micro-air vehicle aerodynamics.

  13. Interfacial patterns in magnetorheological fluids: Azimuthal field-induced structures

    NASA Astrophysics Data System (ADS)

    Dias, Eduardo O.; Lira, Sérgio A.; Miranda, José A.

    2015-08-01

    Despite their practical and academic relevance, studies of interfacial pattern formation in confined magnetorheological (MR) fluids have been largely overlooked in the literature. In this work, we present a contribution to this soft matter research topic and investigate the emergence of interfacial instabilities when an inviscid, initially circular bubble of a Newtonian fluid is surrounded by a MR fluid in a Hele-Shaw cell apparatus. An externally applied, in-plane azimuthal magnetic field produced by a current-carrying wire induces interfacial disturbances at the two-fluid interface, and pattern-forming structures arise. Linear stability analysis, weakly nonlinear theory, and a vortex sheet approach are used to access early linear and intermediate nonlinear time regimes, as well as to determine stationary interfacial shapes at fully nonlinear stages.

  14. Interfacial patterns in magnetorheological fluids: Azimuthal field-induced structures.

    PubMed

    Dias, Eduardo O; Lira, Sérgio A; Miranda, José A

    2015-08-01

    Despite their practical and academic relevance, studies of interfacial pattern formation in confined magnetorheological (MR) fluids have been largely overlooked in the literature. In this work, we present a contribution to this soft matter research topic and investigate the emergence of interfacial instabilities when an inviscid, initially circular bubble of a Newtonian fluid is surrounded by a MR fluid in a Hele-Shaw cell apparatus. An externally applied, in-plane azimuthal magnetic field produced by a current-carrying wire induces interfacial disturbances at the two-fluid interface, and pattern-forming structures arise. Linear stability analysis, weakly nonlinear theory, and a vortex sheet approach are used to access early linear and intermediate nonlinear time regimes, as well as to determine stationary interfacial shapes at fully nonlinear stages. PMID:26382499

  15. Fluid structure interaction in electrohydraulic servovalve: a finite element approach

    NASA Astrophysics Data System (ADS)

    Hiremath, Somashekhar S.; Singaperumal, M.

    2010-01-01

    Electrohydraulic servovalves (EHSV) promise unique application opportunities and high performance, unmatched by other drive technologies. Typical applications include aerospace, robotic manipulators, motion simulators, injection molding, CNC machines and material testing machines. EHSV available are either a flapper/nozzle type or a jet pipe type. In the present paper an attempt has been made to study the dynamics of jet pipe EHSV with built-in mechanical feedback using Finite Element Method (FEM). In jet pipe EHSV, the dynamics of spool greatly depends on pressure recovery and hence the fluid flow at spool ends. The effect of pressure recovery on spool dynamics is studied using FEM by creating the fluid-structure-interaction. The mechanical parts were created using general purpose finite elements like shell, beam, and solid elements while fluid cavities were created using hydrostatic fluid elements. The analysis was carried out using the commercially available FE code ABAQUS. The jet pipe and spool dynamics are presented in the paper.

  16. Fluid structure interaction in electrohydraulic servovalve: a finite element approach

    NASA Astrophysics Data System (ADS)

    Hiremath, Somashekhar S.; Singaperumal, M.

    2009-12-01

    Electrohydraulic servovalves (EHSV) promise unique application opportunities and high performance, unmatched by other drive technologies. Typical applications include aerospace, robotic manipulators, motion simulators, injection molding, CNC machines and material testing machines. EHSV available are either a flapper/nozzle type or a jet pipe type. In the present paper an attempt has been made to study the dynamics of jet pipe EHSV with built-in mechanical feedback using Finite Element Method (FEM). In jet pipe EHSV, the dynamics of spool greatly depends on pressure recovery and hence the fluid flow at spool ends. The effect of pressure recovery on spool dynamics is studied using FEM by creating the fluid-structure-interaction. The mechanical parts were created using general purpose finite elements like shell, beam, and solid elements while fluid cavities were created using hydrostatic fluid elements. The analysis was carried out using the commercially available FE code ABAQUS. The jet pipe and spool dynamics are presented in the paper.

  17. Fluid-structure Interaction Simulations of Deformable Soft Tissue

    NASA Astrophysics Data System (ADS)

    Borazjani, Iman

    2011-11-01

    Soft tissue interacts with the surrounding fluid environment in many biological and biomedical applications. Simulating such an interaction is quite challenging due to the large non-linear deformations of tissue, flow pulsatility, transition to turbulence, and non-linear fluid-structure interaction. We have extended our previous three-dimensional fluid-structure interaction (FSI) framework for rigid bodies (Borazjani, Ge, and Sotiropoulos, Journal of Computational Physics, 2008) to deformable soft tissue by coupling our incompressible Navier-Stokes solver for fluids with a non-linear large deformation finite element method for soft tissue. We use Fung-type constitutive law for the soft tissue that can capture the stress-strain behavior of the tissue. The FSI solver adopts a strongly-coupled partitioned approach that is stabilized with under-relaxation and Aitken acceleration technique. We validate our solvers against the experimental data for tissue valves and elastic tubes. We show the capabilities of our solver by simulating the fluid-structure interaction of tissue valves implanted in the aortic positions and elastic collapsible tubes. This work was partly supported by the Center for Computational Research at the University at Buffalo.

  18. Study of the influence of semiconductor material parameters on acoustic wave propagation modes in GaSb/AlSb bi-layered structures by Legendre polynomial method

    NASA Astrophysics Data System (ADS)

    Othmani, Cherif; Takali, Farid; Njeh, Anouar; Ben Ghozlen, Mohamed Hédi

    2016-09-01

    The propagation of Rayleigh-Lamb waves in bi-layered structures is studied. For this purpose, an extension of the Legendre polynomial (LP) method is proposed to formulate the acoustic wave equation in the bi-layered structures induced by thin film Gallium Antimonide (GaSb) and with Aluminum Antimonide (AlSb) substrate in moderate thickness. Acoustic modes propagating along a bi-layer plate are shown to be quite different than classical Lamb modes, contrary to most of the multilayered structures. The validation of the LP method is illustrated by a comparison between the associated numerical results and those obtained using the ordinary differential equation (ODE) method. The convergency of the LP method is discussed through a numerical example. Moreover, the influences of thin film GaSb parameters on the characteristics Rayleigh-Lamb waves propagation has been studied in detail. Finally, the advantages of the Legendre polynomial (LP) method to analyze the multilayered structures are described. All the developments performed in this work were implemented in Matlab software.

  19. Structural and electronic properties of AB- and AA-stacking bilayer-graphene intercalated by Li, Na, Ca, B, Al, Si, Ge, Ag, and Au atoms

    NASA Astrophysics Data System (ADS)

    Tayran, Ceren; Aydin, Sezgin; Çakmak, Mehmet; Ellialtıoğlu, Şinasi

    2016-04-01

    The structural and electronic properties of X (=Li, Na, Ca, B, Al, Si, Ge, Ag, and Au)-intercalated AB- and AA-stacking bilayer-graphene have been investigated by using ab initio density functional theory. It is shown that Boron (Lithium)-intercalated system is energetically more stable than the others for the AB (AA) stacking bilayer-graphene systems. The structural parameters, electronic band structures, and orbital nature of actual interactions are studied for the relaxed stable geometries. It is seen that the higher the binding energy, the smaller is the distance between the layers, in these systems. The electronic band structures for these systems show that different intercalated atoms can change the properties of bilayer-graphene differently. For qualitative description of the electronic properties, the metallicities of the systems are also calculated and compared with each other. The Mulliken analysis and electron density maps clearly indicate that the interactions inside a single layer (intralayer interactions) are strong and highly covalent, while the interactions between the two layers (interlayer interactions) are much weaker.

  20. Magnetism and electronic structure of (001)- and (111)-oriented LaTiO3 bilayers sandwiched in LaScO3 barriers

    NASA Astrophysics Data System (ADS)

    Weng, Yakui; Dong, Shuai

    2015-05-01

    In this study, the magnetism and electronic structure of LaTiO3 bilayers along both the (001) and (111) orientations are calculated using the density functional theory. The band insulator LaScO3 is chosen as the barrier layer and substrate to obtain the isolating LaTiO3 bilayer. For both the (001)- and (111)-oriented cases, LaTiO3 demonstrates the G-type antiferromagnetism as the ground state, similar to the bulk material. However, the electronic structure is significantly changed. The occupied bands of Ti are much narrower in the (111) case, giving a nearly flat band. As a result, the exchange coupling between nearest-neighbor Ti ions is reformed in these superlattices, which will affect the Néel temperature significantly.

  1. Magnetism and electronic structure of (001)- and (111)-oriented LaTiO{sub 3} bilayers sandwiched in LaScO{sub 3} barriers

    SciTech Connect

    Weng, Yakui; Dong, Shuai

    2015-05-07

    In this study, the magnetism and electronic structure of LaTiO{sub 3} bilayers along both the (001) and (111) orientations are calculated using the density functional theory. The band insulator LaScO{sub 3} is chosen as the barrier layer and substrate to obtain the isolating LaTiO{sub 3} bilayer. For both the (001)- and (111)-oriented cases, LaTiO{sub 3} demonstrates the G-type antiferromagnetism as the ground state, similar to the bulk material. However, the electronic structure is significantly changed. The occupied bands of Ti are much narrower in the (111) case, giving a nearly flat band. As a result, the exchange coupling between nearest-neighbor Ti ions is reformed in these superlattices, which will affect the Néel temperature significantly.

  2. Children's Working Memory: Its Structure and Relationship to Fluid Intelligence

    ERIC Educational Resources Information Center

    Hornung, Caroline; Brunner, Martin; Reuter, Robert A. P.; Martin, Romain

    2011-01-01

    Working memory (WM) has been predominantly studied in adults. The insights provided by these studies have led to the development of competing theories on the structure of WM and conflicting conclusions on how strongly WM components are related to higher order thinking skills such as fluid intelligence. However, it remains unclear whether and to…

  3. Construction of a patterned hydrogel-fibrous mat bilayer structure to mimic choroid and Bruch's membrane layers of retina.

    PubMed

    Komez, Aylin; Baran, Erkan T; Erdem, Uzeyir; Hasirci, Nesrin; Hasirci, Vasif

    2016-09-01

    Deterioration of retina and death of the retinal cells due to age, diabetes, or occlusion can cause retinal degeneration which leads to loss of vision. In this study, it is aimed to design a bilayered matrix to mimic the choroid and the Bruch's membrane of the retinal tissue. As choroid, a microchanneled network resembling a fractal tree design was fabricated by photolithography over photo-cross-linkable methacrylated hyaluronic acid hydrogel. Gelatin or collagen was immobilized into the microchannels to enhance adherence of Human Umbilical Vein Endothelial Cells (HUVEC). At late culture periods (2 weeks), formation of tubular structures due to proliferation of the attached cells was observed. As Bruch's membrane, an electrospun fibroin nanofiber mat was produced to grow retinal pigment epithelium (RPE) cells on. Cellular interactions between RPE and HUVEC in the microchannels were investigated in a coculture model in a noncontact mode. It was deduced that by combining the RPE layer on the highly permeable Bruch's membrane with the choroid layer populated by HUVECs, a retinal substitute which might have a potential for use in the treatment of retinal diseases is possible. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 104A: 2166-2177, 2016. PMID:27102366

  4. Core/shell-structured upconversion nanophosphor and cadmium-free quantum-dot bilayer-based near-infrared photodetectors.

    PubMed

    Hong, A-Ra; Kim, Jungyoon; Kim, Su Yeon; Kim, Seong-Il; Lee, Kwangyeol; Jang, Ho Seong

    2015-11-01

    The core/shell-structured upconversion nanophosphors (UCNPs) and Cd-free CuInS(2)/ZnS quantum dots (QDs) were synthesized via coprecipitation and hot-injection methods, respectively, and they were applied to near infrared (NIR) photodetectors. The β-NaYF(4):Yb,Er/β-NaYF(4) UCNPs emitted intense visible light peaking at 522, 542, and 656 nm via (2)H(11/2), (4)S(3/2), and (4)F(9/2)→(4)I(15/2) transitions under excitation with 980 nm NIR light. The core/shell UCNPs showed 6.4 times higher emission intensity than core UCNPs. Charge carriers can be generated from CuInS(2)/ZnS QDs in the QD-UCNP mixture due to their broad absorption in the visible spectral region shorter than 600 nm. The photodetector devices were fabricated by spin-coating CuInS(2)/ZnS QDs on a SiO(2)/Si substrate with patterned gold electrodes followed by spin-coating UCNPs on the QD layer. The fabricated QD-UCNP-bilayer-based device showed a drastically increased photocurrent (128 μA) compared with the QD-layer-based device under 980 nm NIR light illumination. Additionally, the fabricated device showed stable ON-OFF switching properties against on and off NIR light. PMID:26512493

  5. Smart Fluids in Hydrology: Use of Non-Newtonian Fluids for Pore Structure Characterization

    NASA Astrophysics Data System (ADS)

    Abou Najm, Majdi; Atallah, Nabil; Selker, John; Roques, Clément; Stewart, Ryan; Rupp, David; Saad, George; El-Fadel, Mutasem

    2016-04-01

    Classic porous media characterization relies on typical infiltration experiments with Newtonian fluids (i.e., water) to estimate hydraulic conductivity. However, such experiments are generally not able to discern important characteristics such as pore size distribution or pore structure. We show that introducing non-Newtonian fluids provides additional unique flow signatures that can be used for improved pore structure characterization. We present a new method that transforms results of N infiltration experiments using water and N-1 non-Newtonian solutions into a system of equations that yields N representative radii (Ri) and their corresponding percent contribution to flow (wi). Those radii and weights are optimized in terms of flow and porosity to represent the functional hydraulic behavior of real porous media. The method also allows for estimating the soil retention curve using only saturated experiments. Experimental and numerical validation revealed the ability of the proposed method to represent the water retention and functional infiltration behavior of real soils. The experimental results showed the ability of such fluids to outsmart Newtonian fluids and infer pore size distribution and unsaturated behavior using simple saturated experiments. Specifically, we demonstrate using synthetic porous media composed of different combinations of sizes and numbers of capillary tubes that the use of different non-Newtonian fluids enables the prediction of the pore structure. The results advance the knowledge towards conceptualizing the complexity of porous media and can potentially impact applications in fields like irrigation efficiencies, vadose zone hydrology, soil-root-plant continuum, carbon sequestration into geologic formations, soil remediation, petroleum reservoir engineering, oil exploration and groundwater modeling.

  6. High fill factor and thermal stability of bilayer organic photovoltaic cells with an inverted structure

    NASA Astrophysics Data System (ADS)

    Wang, Zhongqiang; Hong, Ziruo; Zhuang, Taojun; Chen, Guo; Sasabe, Hisahiro; Yokoyama, Daisuke; Kido, Junji

    2015-02-01

    In this study, we fabricated planar heterojunction photovoltaic cells with inverted device structures based on tetraphenyldibenzoperiflanthene and fullerene-70 (C70). With proper designs of device architecture and selection of electrode buffers, a high fill factor and power conversion efficiency were obtained due to large shunt resistance (Rsh) and efficient carrier collection. Optical simulation reveals that field-dependent recombination is depressed in the inverted structure cells because of less light absorption in short wavelength range, resulting in high fill factor. More importantly, high thermal stability of inverted structure cells was demonstrated via utilizing stable electrode buffers.

  7. Electrorheological fluid damper for seismic protection of structures

    NASA Astrophysics Data System (ADS)

    Makris, Nicos; Hill, Davide; Burton, Scott; Jordan, Mabel

    1995-05-01

    An electrorheological (ER) fluid damper suitable for vibration and seismic protection of civil structures has been designed, constructed and is under testing. The damper consist of an outer cylinder and a piston rod that pushes the ER-fluid through a stationary annular duct. The design of the damper was based on approximate calculations based on the Hagen-Poiseille flow theory. It is found that the Hagen-Poiseille theory predicts satisfactorily the damper response at moderate values of the flow rate. Experimental results on the damper response with and without the presence of electric field are presented. The average fluid velocity in the ER-duct has to be kept relatively small so that viscous stresses do not dominate over `yield' stresses.

  8. Finite element solution of transient fluid-structure interaction problems

    NASA Technical Reports Server (NTRS)

    Everstine, Gordon C.; Cheng, Raymond S.; Hambric, Stephen A.

    1991-01-01

    A finite element approach using NASTRAN is developed for solving time-dependent fluid-structure interaction problems, with emphasis on the transient scattering of acoustic waves from submerged elastic structures. Finite elements are used for modeling both structure and fluid domains to facilitate the graphical display of the wave motion through both media. For the liquid, the use of velocity potential as the fundamental unknown results in a symmetric matrix equation. The approach is illustrated for the problem of transient scattering from a submerged elastic spherical shell subjected to an incident tone burst. The use of an analogy between the equations of elasticity and the wave equation of acoustics, a necessary ingredient to the procedure, is summarized.

  9. Adaptivity and smart algorithms for fluid-structure interaction

    NASA Technical Reports Server (NTRS)

    Oden, J. Tinsley

    1990-01-01

    This paper reviews new approaches in CFD which have the potential for significantly increasing current capabilities of modeling complex flow phenomena and of treating difficult problems in fluid-structure interaction. These approaches are based on the notions of adaptive methods and smart algorithms, which use instantaneous measures of the quality and other features of the numerical flowfields as a basis for making changes in the structure of the computational grid and of algorithms designed to function on the grid. The application of these new techniques to several problem classes are addressed, including problems with moving boundaries, fluid-structure interaction in high-speed turbine flows, flow in domains with receding boundaries, and related problems.

  10. Fluid-thermal-structural study of aerodynamically heated leading edges

    NASA Technical Reports Server (NTRS)

    Deuchamphai, Pramote; Thornton, Earl A.; Wieting, Allan R.

    1988-01-01

    A finite element approach for integrated fluid-thermal-structural analysis of aerodynamically heated leading edges is presented. The Navier-Stokes equations for high speed compressible flow, the energy equation, and the quasi-static equilibrium equations for the leading edge are solved using a single finite element approach in one integrated, vectorized computer program called LIFTS. The fluid-thermal-structural coupling is studied for Mach 6.47 flow over a 3-in diam cylinder for which the flow behavior and the aerothermal loads are calibrated by experimental data. Issues of the thermal-structural response are studied for hydrogen-cooled, super thermal conducting leading edges subjected to intense aerodynamic heating.

  11. High frequency flow-structural interaction in dense subsonic fluids

    NASA Technical Reports Server (NTRS)

    Liu, Baw-Lin; Ofarrell, J. M.

    1995-01-01

    Prediction of the detailed dynamic behavior in rocket propellant feed systems and engines and other such high-energy fluid systems requires precise analysis to assure structural performance. Designs sometimes require placement of bluff bodies in a flow passage. Additionally, there are flexibilities in ducts, liners, and piping systems. A design handbook and interactive data base have been developed for assessing flow/structural interactions to be used as a tool in design and development, to evaluate applicable geometries before problems develop, or to eliminate or minimize problems with existing hardware. This is a compilation of analytical/empirical data and techniques to evaluate detailed dynamic characteristics of both the fluid and structures. These techniques have direct applicability to rocket engine internal flow passages, hot gas drive systems, and vehicle propellant feed systems. Organization of the handbook is by basic geometries for estimating Strouhal numbers, added mass effects, mode shapes for various end constraints, critical onset flow conditions, and possible structural response amplitudes. Emphasis is on dense fluids and high structural loading potential for fatigue at low subsonic flow speeds where high-frequency excitations are possible. Avoidance and corrective measure illustrations are presented together with analytical curve fits for predictions compiled from a comprehensive data base.

  12. Simulation and modeling techniques for parachute fluid-structure interactions

    NASA Astrophysics Data System (ADS)

    Stein, Keith Robert

    This thesis is on advanced flow simulation and modeling techniques for fluid-structure interactions (FSI) encountered in parachute systems. The main fluid dynamics solver is based on the Deforming-Spatial-Domain/Stabilized Space-Time (DSD/SST) finite element formulation of the Navier-Stokes equations of incompressible flows. The DSD/SST formulation, which was introduced earlier for flow computations involving moving boundaries and interfaces, gives us the capability to handle parachute structural deformations. The structural dynamics solver is based on a total Lagrangian finite element formulation of the equilibrium equations for a "tension structure" composed of membranes, cables, and concentrated masses. The fluid and structure are coupled iteratively within a nonlinear iteration loop, with multiple nonlinear iterations improving the convergence of the coupled system. Unstructured mesh generation and mesh moving techniques for handling of parachute deformations are developed and/or adapted to address the challenges posed by the coupled problem. The FSI methodology was originally implemented on the Thinking Machines CM-5 supercomputer and is now actively used on the CRAY T3E-1200. Applications to a variety of round and cross parachutes used by the US Army are presented, and different stages of the parachute operations, including inflation and terminal descent, are modeled.

  13. Study of structure of the TiO{sub 2}–MoO{sub 3} bilayer films by Raman spectroscopy

    SciTech Connect

    Santos, Elias de Barros; Sigoli, Fernando Aparecido; Mazali, Italo Odone

    2014-12-15

    Highlights: • TiO{sub 2}–MoO{sub 3} bilayer thin films were easily prepared by dip-coating technique. • Ti and Mo metallo-organic compounds were used as source of its respective oxide. • TiO{sub 2} in anatase phase and orthorhombic phase of α-MoO{sub 3} were identified. • The bilayer structure was investigated by Raman spectroscopy. - Abstract: In this work, TiO{sub 2}–MoO{sub 3} films were easily prepared by dip-coating technique and metallo-organic decomposition process (MOD). Raman analyses indicate the formation of TiO{sub 2} in anatase phase and orthorhombic phase of α-MoO{sub 3}. It was observed that the Raman bands intensities attributed to TiO{sub 2} and MoO{sub 3} oxides were dependent on the number of decomposition–deposition cycles (DDC). The different number of DDC generates films with different thicknesses and the Raman signal was sensitive to this variation. Raman analyses provided qualitative information about the bilayer structure of the bi-component TiO{sub 2}–MoO{sub 3} films, which was confirmed by scanning electron microscopy. In this direction, the dip-coating technique and MOD process can be an efficient strategy to facile preparation of many samples to be used in applications.

  14. Design guide for calculating fluid damping for circular cylindrical structures. [LMFBR

    SciTech Connect

    Chen, S.S.

    1983-06-01

    Fluid damping plays an important role for structures submerged in fluid, subjected to flow, or conveying fluid. This design guide presents a summary of calculational procedures and design data for fluid damping for circular cylinders vibrating in quiescent fluid, crossflow, and parallel flow.

  15. Application of integrated fluid-thermal-structural analysis methods

    NASA Technical Reports Server (NTRS)

    Wieting, Allan R.; Dechaumphai, Pramote; Bey, Kim S.; Thornton, Earl A.; Morgan, Ken

    1988-01-01

    Hypersonic vehicles operate in a hostile aerothermal environment which has a significant impact on their aerothermostructural performance. Significant coupling occurs between the aerodynamic flow field, structural heat transfer, and structural response creating a multidisciplinary interaction. Interfacing state-of-the-art disciplinary analysis methods is not efficient, hence interdisciplinary analysis methods integrated into a single aerothermostructural analyzer are needed. The NASA Langley Research Center is developing such methods in an analyzer called LIFTS (Langley Integrated Fluid-Thermal-Structural) analyzer. The evolution and status of LIFTS is reviewed and illustrated through applications.

  16. Simulating Pediatric Ventricular Assist Device Operation Using Fluid Structure Interaction

    NASA Astrophysics Data System (ADS)

    Long, Chris; Bazilevs, Yuri; Marsden, Alison

    2012-11-01

    Ventricular Assist Devices (VADs) provide mechanical circulatory support to patients in heart failure. They are primarily used to extend life until cardiac transplant, but also show promise as a ``bridge-to-recovery'' device in pediatric patients. Commercially available pediatric pumps are pulsatile displacement pumps, with two distinct chambers for air and blood separated by a thin, flexible membrane. The air chamber pneumatically drives the membrane, which drives blood through the other chamber via displacement. The primary risk factor associated with these devices is stroke or embolism due to thrombogenesis in the blood chamber, occurring in as many as 40% of patients. Our goal is to perform simulations that accurately model the hemodynamics of the device, as well as the non-linear membrane buckling. We apply a finite-element based fluid solver, with an Arbitrary Lagrangian-Eulerian (ALE) framework to account for mesh motion. Isogeometric Analysis with a Kirchhoff-Love shell formulation is used on the membrane, and two distinct fluid subdomains are used for the air and blood chambers. The Fluid Structure Interaction (FSI) problem is solved simultaneously, using a Matrix Free method to model the interactions at the fluid-structure boundary. Methods and results are presented.

  17. Fluid Structure Interaction Simulations of Pediatric Ventricular Assist Device Operation

    NASA Astrophysics Data System (ADS)

    Long, Chris; Marsden, Alison; Bazilevs, Yuri

    2011-11-01

    Pediatric ventricular assist devices (PVADs) are used for mechanical circulatory support in children with failing hearts. They can be used to allow the heart to heal naturally or to extend the life of the patient until transplant. A PVAD has two chambers, blood and air, separated by a flexible membrane. The air chamber is pressurized, which drives the membrane and pumps the blood. The primary risk associated with these devices is stroke or embolism from thrombogenesis. Simulation of these devices is difficult due to a complex coupling of two fluid domains and a thin membrane, requiring fluid-structure interaction modeling. The goal of this work is to accurately simulate the hemodynamics of a PVAD. We perform FSI simulations using an Arbitrary Lagrangian-Eulerian (ALE) finite element framework to account for large motions of the membrane and the fluid domains. The air, blood, and membrane are meshed as distinct subdomains, and a method for non-matched discretizations at the fluid-structure interface is presented. The use of isogeometric analysis to model the membrane mechanics is also discussed, and the results of simulations are presented.

  18. Reduced order modeling of fluid/structure interaction.

    SciTech Connect

    Barone, Matthew Franklin; Kalashnikova, Irina; Segalman, Daniel Joseph; Brake, Matthew Robert

    2009-11-01

    This report describes work performed from October 2007 through September 2009 under the Sandia Laboratory Directed Research and Development project titled 'Reduced Order Modeling of Fluid/Structure Interaction.' This project addresses fundamental aspects of techniques for construction of predictive Reduced Order Models (ROMs). A ROM is defined as a model, derived from a sequence of high-fidelity simulations, that preserves the essential physics and predictive capability of the original simulations but at a much lower computational cost. Techniques are developed for construction of provably stable linear Galerkin projection ROMs for compressible fluid flow, including a method for enforcing boundary conditions that preserves numerical stability. A convergence proof and error estimates are given for this class of ROM, and the method is demonstrated on a series of model problems. A reduced order method, based on the method of quadratic components, for solving the von Karman nonlinear plate equations is developed and tested. This method is applied to the problem of nonlinear limit cycle oscillations encountered when the plate interacts with an adjacent supersonic flow. A stability-preserving method for coupling the linear fluid ROM with the structural dynamics model for the elastic plate is constructed and tested. Methods for constructing efficient ROMs for nonlinear fluid equations are developed and tested on a one-dimensional convection-diffusion-reaction equation. These methods are combined with a symmetrization approach to construct a ROM technique for application to the compressible Navier-Stokes equations.

  19. Structure and electronic properties of bilayer graphene functionalized with half-sandwiched transition metal-cyclopentadienyl complexes.

    PubMed

    Yao, Xiaojing; Zhang, Xiuyun; Ye, Xiaoshan; Wang, Jinlan

    2016-08-10

    Tuning the electronic and magnetic properties of graphene is a crucial problem in the design of practical on-off electronic devices. Using density functional theory calculations, we explore the electronic and magnetic properties of bilayer graphene functionalized by cyclopentadienyl (Cp = cyclopentadienyl, C5H5) based half-sandwich ligands, CpTM (TM = Sc-Ni). It is found that the adsorption of CpTM ligands can introduce high magnetic moments and open the band gap of bilayer graphene, due to the electron doping as well as the asymmetric charge distribution between two graphene layers. Furthermore, the p-n doping of bilayer graphene by co-binding F/NO2 and CpTM on two external sides of BLG can further widen the band gap up to 366.1 meV. This study proposes an effective way to the modulation of the electronic and magnetic properties of graphene. PMID:27464257

  20. A symmetric modal formulation of fluid-structure interaction, including a static approximation to higher order fluid modes

    NASA Technical Reports Server (NTRS)

    Macneal, R. H.; Citerley, R.; Chargin, M.

    1980-01-01

    A method of fluid-structure coupling which provides symmetrical matrix equations of standard form solved by existing finite element computer programs is presented. The method postulates that the uncoupled vibration modes of the fluid or the structure be calculated before the coupled analysis. A numerical solution of vibration modes in an axisymmetric container demonstrated that a static approximation to higher order fluid modes can improve the accuracy of dynamic response computations using modal methods.

  1. Parallel adaptive fluid-structure interaction simulation of explosions impacting on building structures

    SciTech Connect

    Deiterding, Ralf; Wood, Stephen L

    2013-01-01

    We pursue a level set approach to couple an Eulerian shock-capturing fluid solver with space-time refinement to an explicit solid dynamics solver for large deformations and fracture. The coupling algorithms considering recursively finer fluid time steps as well as overlapping solver updates are discussed in detail. Our ideas are implemented in the AMROC adaptive fluid solver framework and are used for effective fluid-structure coupling to the general purpose solid dynamics code DYNA3D. Beside simulations verifying the coupled fluid-structure solver and assessing its parallel scalability, the detailed structural analysis of a reinforced concrete column under blast loading and the simulation of a prototypical blast explosion in a realistic multistory building are presented.

  2. Automating the parallel processing of fluid and structural dynamics calculations

    NASA Technical Reports Server (NTRS)

    Arpasi, Dale J.; Cole, Gary L.

    1987-01-01

    The NASA Lewis Research Center is actively involved in the development of expert system technology to assist users in applying parallel processing to computational fluid and structural dynamic analysis. The goal of this effort is to eliminate the necessity for the physical scientist to become a computer scientist in order to effectively use the computer as a research tool. Programming and operating software utilities have previously been developed to solve systems of ordinary nonlinear differential equations on parallel scalar processors. Current efforts are aimed at extending these capabilties to systems of partial differential equations, that describe the complex behavior of fluids and structures within aerospace propulsion systems. This paper presents some important considerations in the redesign, in particular, the need for algorithms and software utilities that can automatically identify data flow patterns in the application program and partition and allocate calculations to the parallel processors. A library-oriented multiprocessing concept for integrating the hardware and software functions is described.

  3. Automating the parallel processing of fluid and structural dynamics calculations

    NASA Technical Reports Server (NTRS)

    Arpasi, Dale J.; Cole, Gary L.

    1987-01-01

    The NASA Lewis Research Center is actively involved in the development of expert system technology to assist users in applying parallel processing to computational fluid and structural dynamic analysis. The goal of this effort is to eliminate the necessity for the physical scientist to become a computer scientist in order to effectively use the computer as a research tool. Programming and operating software utilities have previously been developed to solve systems of ordinary nonlinear differential equations on parallel scalar processors. Current efforts are aimed at extending these capabilities to systems of partial differential equations, that describe the complex behavior of fluids and structures within aerospace propulsion systems. This paper presents some important considerations in the redesign, in particular, the need for algorithms and software utilities that can automatically identify data flow patterns in the application program and partition and allocate calculations to the parallel processors. A library-oriented multiprocessing concept for integrating the hardware and software functions is described.

  4. Label-Free Electrochemiluminescence Aptasensor for 2,4,6-Trinitrotoluene Based on Bilayer Structure of Luminescence Functionalized Graphene Hybrids.

    PubMed

    Li, Guixin; Yu, Xiuxia; Liu, Danqing; Liu, Xiaoying; Li, Fang; Cui, Hua

    2015-11-01

    The electrochemiluminescence (ECL) behavior of N-(aminobutyl)-N-(ethylisoluminol)/hemin dual-functionalized graphene hybrids (A-H-GNs) and luminol-functionalized silver/graphene oxide composite (luminol-AgNPs-GO) was investigated under cyclic voltammetry and pulse potential. It was found that A-H-GNs and luminol-AgNPs-GO exhibited excellent ECL activity. On this basis, a label-free ECL aptasensor for 2,4,6-trinitrotoluene (TNT) detection was developed based on bilayer structure of luminescence functionalized graphene hybrids consisting of A-H-GNs and luminol-AgNPs-GO. First, positively charged chitosan-coated A-H-GNs were modified on the surface of indium-doped tin oxide electrode by simple dripping and drying in the air; after that, the modified electrode was immersed in negatively charged luminol-AgNPs-GO modified with aptamer (apta-biotin-SA-luminol-AgNPs-GO) to form apta-biotin-SA-luminol-AgNPs-GO/CS-A-H-GNs/ITO electrode (i.e., aptasensor) by electrostatic interaction. In the presence of TNT, a remarkable decrease in ECL signals was observed due to the formation of aptamer-TNT complex. TNT could be detected based on the inhibition effect. The aptasensor exhibits a wide dynamic range from 1.0 × 10(-12) to 1.0 × 10(-9) g/mL, with a low detection limit of 6.3 × 10(-13) g/mL for the determination of TNT, which is superior to most previously reported bioassays for TNT. Moreover, the proposed aptasensor has been successfully applied to the detection of TNT in environmental water. It is sensitive, selective, and simple, avoiding complicated labeling and purification procedures. Due to the wide target recognition range of aptamer, this strategy provides a promising way to develop new aptasensor for other analytes. PMID:26463226

  5. T-structured fluid and jamming in driven Brownian rotators

    NASA Astrophysics Data System (ADS)

    Kirchhoff, R.; Löwen, H.

    2005-01-01

    The dynamics of two-dimensional suspensions of Brownian rods which are driven by an external torque are explored by computer simulation and instability theory. For increasing density the system self-organizes into a "T-structured fluid", where neighbouring rods preferentially orient perpendicular to each other until an overlap density is reached. Then a sharp jamming transition occurs towards a dynamically blocked state with parallel neighbouring rods.

  6. Tunable soft structure in charged fluids confined by dielectric interfaces.

    PubMed

    Zwanikken, Jos W; Olvera de la Cruz, Monica

    2013-04-01

    Fluids of charged particles act as the supporting medium for chemical reactions and physical, dynamical, and biological processes. The local structure in an electrolytic background is deformed by micro- and nanoscopic polarizable objects. Vice versa, the forces between the objects are regulated by the cohesive properties of the background. We study here the range and strength of these forces and the microscopic origin from which they emerge. We find the forces to be sensitively dependent on the material properties of the charged fluid and the immersed solutes. The induced interactions can be varied over decades, offering high tunability and aided by accurate theory, control in experiments and applications. To distinguish correlational effects from simple ionic screening, we describe electrolyte-induced forces between neutral objects. The interplay of thermal motion, short-range repulsions, and electrostatic forces is responsible for a soft structure in the fluid. This structure changes near polarizable interfaces and causes diverse attractions between confining walls that seem well-exploited by microbiological systems. For parameters that correspond to monovalent electrolytes in biologically and technologically relevant aqueous environments, we find induced forces between nanoscopic areas of the order of piconewtons over a few nanometers. PMID:23487798

  7. Bilayer Membrane Modulation of Membrane Type 1 Matrix Metalloproteinase (MT1-MMP) Structure and Proteolytic Activity.

    PubMed

    Cerofolini, Linda; Amar, Sabrina; Lauer, Janelle L; Martelli, Tommaso; Fragai, Marco; Luchinat, Claudio; Fields, Gregg B

    2016-01-01

    Cell surface proteolysis is an integral yet poorly understood physiological process. The present study has examined how the pericellular collagenase membrane-type 1 matrix metalloproteinase (MT1-MMP) and membrane-mimicking environments interplay in substrate binding and processing. NMR derived structural models indicate that MT1-MMP transiently associates with bicelles and cells through distinct residues in blades III and IV of its hemopexin-like domain, while binding of collagen-like triple-helices occurs within blades I and II of this domain. Examination of simultaneous membrane interaction and triple-helix binding revealed a possible regulation of proteolysis due to steric effects of the membrane. At bicelle concentrations of 1%, enzymatic activity towards triple-helices was increased 1.5-fold. A single mutation in the putative membrane interaction region of MT1-MMP (Ser466Pro) resulted in lower enzyme activation by bicelles. An initial structural framework has thus been developed to define the role(s) of cell membranes in modulating proteolysis. PMID:27405411

  8. Bilayer Membrane Modulation of Membrane Type 1 Matrix Metalloproteinase (MT1-MMP) Structure and Proteolytic Activity

    PubMed Central

    Cerofolini, Linda; Amar, Sabrina; Lauer, Janelle L.; Martelli, Tommaso; Fragai, Marco; Luchinat, Claudio; Fields, Gregg B.

    2016-01-01

    Cell surface proteolysis is an integral yet poorly understood physiological process. The present study has examined how the pericellular collagenase membrane-type 1 matrix metalloproteinase (MT1-MMP) and membrane-mimicking environments interplay in substrate binding and processing. NMR derived structural models indicate that MT1-MMP transiently associates with bicelles and cells through distinct residues in blades III and IV of its hemopexin-like domain, while binding of collagen-like triple-helices occurs within blades I and II of this domain. Examination of simultaneous membrane interaction and triple-helix binding revealed a possible regulation of proteolysis due to steric effects of the membrane. At bicelle concentrations of 1%, enzymatic activity towards triple-helices was increased 1.5-fold. A single mutation in the putative membrane interaction region of MT1-MMP (Ser466Pro) resulted in lower enzyme activation by bicelles. An initial structural framework has thus been developed to define the role(s) of cell membranes in modulating proteolysis. PMID:27405411

  9. Influence of microenvironment and liposomal formulation on secondary structure and bilayer interaction of lysozyme.

    PubMed

    Witoonsaridsilp, Wasu; Panyarachun, Busaba; Sarisuta, Narong; Müller-Goymann, Christel C

    2010-02-01

    The conformation of peptide and protein drugs in various microenvironments and the interaction with drug carriers such as liposomes are of considerable interest. In this study the influence of microenvironments such as pH, salt concentration, and surface charge on the secondary structure of a model protein, lysozyme, either in solution or entrapped in liposomes with various molar ratios of phosphatidylcholine (PC):cholesterol (Chol) was investigated. It was found that entrapment efficiency was more pronounced in negatively charged liposomes than in non-charged liposomes, which was independent of Chol content and pH of hydration medium. The occurrence of aggregation, decrease in zeta potential, and alteration of 31P NMR chemical shift of negatively charged lysozyme liposomes compared to blank liposomes suggested that the electrostatic interaction plays a major role in protein-lipid binding. Addition of sodium chloride could impair the neutralizing ability of positively charged lysozyme on negatively charged membrane via chloride counterion binding. Neither lysozyme in various buffer solutions with sodium chloride nor that entrapped in liposomes showed any significant change in their secondary structures. However, significant decrease in alpha-helical content of lysozyme in non-charged liposomes at higher pH and salt concentrations was discovered. PMID:19880295

  10. Structural transitions of an electrorheological and magnetorheological fluid

    NASA Astrophysics Data System (ADS)

    Tao, R.; Jiang, Qi

    1998-05-01

    An electrorheological and magnetorheological fluid has small spherical particles in a space where a uniform electric field is perpendicular to a uniform magnetic field. When the ratio between the electric field and magnetic field varies, structural transitions occur. If the electric (or magnetic) field is dominant, the ideal structure of the system is a body-centered tetragonal lattice with its fourfold rotational axis in the electric (or magnetic) field direction. When the electric field and magnetic field are compatible, under the dipolar approximation, the system may have a hexagonal close-packed (hcp) structure. However, because the energy difference between the hcp structure and face-centered cubic (fcc) lattice is small and compatible with the thermal energy at room temperature, the system may develop into a hcp-fcc mixed structure when the electric field and magnetic field are compatible.

  11. Reconciling Structural and Thermodynamic Predictions Using All-Atom and Coarse-Grain Force Fields: The Case of Charged Oligo-Arginine Translocation into DMPC Bilayers

    PubMed Central

    2015-01-01

    Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide–water and peptide–membrane interactions allow prediction of free energy minima at the bilayer–water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are −2.51, −4.28, and −5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are −0.83, −3.33, and −3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of

  12. Analysis of fluid-structural instability in water

    SciTech Connect

    Piccirillo, N.

    1997-02-01

    Recent flow testing of stainless steel hardware in a high pressure/high temperature water environment produced an apparent fluid-structural instability. The source of instability was investigated by studying textbook theory and by performing NASTRAN finite element analyses. The modal analyses identified the mode that was being excited, but the flutter instability analysis showed that the design is stable if minimal structural damping is present. Therefore, it was suspected that the test hardware was the root cause of the instability. Further testing confirmed this suspicion.

  13. Time-Dependent Thermally-Driven Interfacial Flows in Multilayered Fluid Structures

    NASA Technical Reports Server (NTRS)

    Haj-Hariri, Hossein; Borhan, A.

    1996-01-01

    A computational study of thermally-driven convection in multilayered fluid structures will be performed to examine the effect of interactions among deformable fluid-fluid interfaces on the structure of time-dependent flow in these systems. Multilayered fluid structures in two models configurations will be considered: the differentially heated rectangular cavity with a free surface, and the encapsulated cylindrical liquid bridge. An extension of a numerical method developed as part of our recent NASA Fluid Physics grant will be used to account for finite deformations of fluid-fluid interfaces.

  14. Effects of Polyhexamethylene Biguanide and Polyquaternium-1 on Phospholipid Bilayer Structure and Dynamics.

    PubMed

    Horner, Ian J; Kraut, Nadine D; Hurst, Jerod J; Rook, Alyssa M; Collado, Crystal M; Atilla-Gokcumen, G Ekin; Maziarz, E Peter; Liu, X Michael; Merchea, Mohinder M; Bright, Frank V

    2015-08-20

    Multipurpose solutions (MPS) are a single solution that functions to simultaneously rinse, disinfect, clean, and store soft contact lenses. Several commercial MPS products contain polyhexamethylene biguanide (PHMB) and/or polyquaternium-1 (PQ-1) as antimicrobial agents. In this paper we have created an in vitro small unilamellar vesicle (SUV) model of the corneal epithelial surface, and we have assessed the interactions of PHMB and PQ-1 with several model biomembranes by using fluorescence spectroscopy, dynamic light scattering (DLS), and liquid chromatography-mass spectrometry (LC-MS). Steady-state and time-resolved fluorescence were used to assess the membrane acyl chain and polar headgroup region local microenvironment as a function of added PHMB or PQ-1. DLS was used to detect and quantify SUV aggregation induced by PHMB and PQ-1. LC-MS was used to determine the liposomal composition from any precipitated materials in comparison to the as-prepared SUVs. The results are consistent with PHMB adsorbing onto and PQ-1 intercalating into the biomembrane structure. The differences between the two interaction mechanisms have substantial impacts on the biomembrane dynamics and stability. PMID:26239890

  15. The structural role of cholesterol in cell membranes: from condensed bilayers to lipid rafts.

    PubMed

    Krause, Martin R; Regen, Steven L

    2014-12-16

    CONSPECTUS: Defining the two-dimensional structure of cell membranes represents one of the most daunting challenges currently facing chemists, biochemists, and biophysicists. In particular, the time-averaged lateral organization of the lipids and proteins that make up these natural enclosures has yet to be established. As the classic Singer-Nicolson model of cell membranes has evolved over the past 40 years, special attention has focused on the structural role played by cholesterol, a key component that represents ca. 30% of the total lipids that are present. Despite extensive studies with model membranes, two fundamental issues have remained a mystery: (i) the mechanism by which cholesterol condenses low-melting lipids by uncoiling their acyl chains and (ii) the thermodynamics of the interaction between cholesterol and high- and low-melting lipids. The latter bears directly on one of the most popular notions in modern cell biology, that is, the lipid raft hypothesis, whereby cholesterol is thought to combine with high-melting lipids to form "lipid rafts" that float in a "sea" of low-melting lipids. In this Account, we first describe a chemical approach that we have developed in our laboratories that has allowed us to quantify the interactions between exchangeable mimics of cholesterol and low- and high-melting lipids in model membranes. In essence, this "nearest-neighbor recognition" (NNR) method involves the synthesis of dimeric forms of these lipids that contain a disulfide moiety as a linker. By means of thiolate-disulfide interchange reactions, equilibrium mixtures of dimers are then formed. These exchange reactions are initiated either by adding dithiothreitol to a liposomal dispersion to generate a small amount of thiol monomer or by including a small amount of thiol monomer in the liposomes at pH 5.0 and then raising the pH to 7.4. We then show how such NNR measurements have allowed us to distinguish between two very different mechanisms that have been

  16. A thermal stack structure for measurement of fluid flow

    NASA Astrophysics Data System (ADS)

    Zhao, Hao; Mitchell, S. J. N.; Campbell, D. H.; Gamble, Harold S.

    2003-03-01

    A stacked thermal structure for fluid flow sensing has been designed, fabricated, and tested. A double-layer polysilicon process was employed in the fabrication. Flow measurement is based on the transfer of heat from a temperature sensor element to the moving fluid. The undoped or lightly doped polysilicon temperature sensor is located on top of a heavily doped polysilicon heater element. A dielectric layer between the heater and the sensor elements provides both thermal coupling and electrical isolation. In comparison to a hot-wire flow sensor, the heating and sensing functions are separated, allowing the electrical characteristics of each to be optimized. Undoped polysilicon has a large temperature coefficient of resistance (TCR) up to 7 %/K and is thus a preferred material for the sensor. However, heavily doped polysilicon is preferred for the heater due to its lower resistance. The stacked flow sensor structure offers a high thermal sensitivity making it especially suitable for medical applications where the working temperatures are restricted. Flow rates of various fluids can be measured over a wide range. The fabricated flow sensors were used to measure the flow rate of water in the range μl - ml/min and gas (Helium) in the range 10 - 100ml/min.

  17. A reduced order model for fluid-structure interaction of thin shell structures conveying fluid for physiological applications

    NASA Astrophysics Data System (ADS)

    Chang, Gary Han; Modarres-Sadeghi, Yahya

    2015-11-01

    In this work, a reduced-order model (ROM) is constructed to study fluid-structure interaction of thin shell structures conveying fluid. The method of snapshot Proper Orthogonal Decomposition (POD) is used to construct the reduced-order bases based on a series of CFD results, which then are improved using a QR-factorization technique to satisfy the various boundary conditions in physiological flow problems. In the process, two sets of POD modes are extracted: those due to the shell wall's motion and those due to the pulsatile flow. The Modal Assurance Criterion (MAC) technique is used for selecting the final POD modes used in the reduced-order model. The structure model is solved by Galerkin's method and the FSI coupling is done by adapting a coupled momentum method. The results show that the dynamic behavior of thin shells conveying fluid is closely related to the distribution of the shell's Gaussian curvature, the existence of imperfections and the physiological flow conditions. This method can effectively construct a computationally efficient FSI model, which allows us to examine a wide range of parameters which exist in real-life physiological problems.

  18. Surfactant transport on viscous bilayers

    NASA Astrophysics Data System (ADS)

    Matar, Omar; Craster, Richard; Warner, Mark

    2001-11-01

    We model the external delivery of surfactant to pulmonary airways, an integral part of Surfactant Replacement Therapy (SRT), a method of treatment of Respiratory Distress Syndrome in neonates. We examine the spreading dynamics of insoluble surfactant by Marangoni stresses along the mucus-perciliary liquid bilayers that line the inside of airways. The bilayer is modelled as a thin highly viscous mucus surface film (mucus) overlying a much less viscous perciliary liquid layer (PCL); this is appropriate for small airways. By exploiting this large viscosity constrast, a variant of standard lubrication theory is adopted wherein terms, which would have otherwise been neglected in the lubrication approximation, are promoted in order to model correctly the presence of the mucus. Inclusion of van der Waals forces in the model permit the study of the effect of this mucus 'skin' on the possibility of bilayer rupture, a potential cause of failure of SRT. We find that increasing the viscosity contrast and initial mucus layer thickness delays the onset of rupture, while increasing the relative significance of Marangoni stresses leads to more marked thinning and rapid bilayer rupture [1]. [1] O. K. Matar, R. V. Craster and M. R. Warner, submitted to J. Fluid Mech. (2001).

  19. Fluid Structure Interaction of Parachutes in Supersonic Planetary Entry

    NASA Technical Reports Server (NTRS)

    Sengupta, Anita

    2011-01-01

    A research program to provide physical insight into disk-gap-band parachute operation in the supersonic regime on Mars was conducted. The program included supersonic wind tunnel tests, computational fluid dynamics and fluid structure interaction simulations. Specifically, the nature and cause of the "area oscillation" phenomenon were investigated to determine the scale, aerodynamic, and aero-elastic dependence of the supersonic parachute collapse and re-inflation event. A variety of non-intrusive, temporally resolved, and high resolution diagnostic techniques were used to interrogate the flow and generate validation datasets. The results of flow visualization, particle image velocimetry, load measurements, and photogrammetric reconstruction will be presented. Implications to parachute design, use, and verification will also be discussed.

  20. Probing DPPC Bilayer Spreading on Chemically Modified Substrates

    NASA Astrophysics Data System (ADS)

    Krogmeier, Jeff; English, Doug; Hwang, Jeeseong

    2003-03-01

    The diffusion dynamics of dipalmitoylphosphatidylcholine (DPPC) lipid bilayers on glass substrates were investigated in real time using fluorescence microscopy. DPPC doped with 0.1 molslip and mounted in a temperature controlled fluid chamber. Initially, micron-size, non-fluorescent voids were observed in the lipid bilayer. Upon raising the sample temperature above the fluid transition temperature of DPPC (Tm = 41°C), the micron-size dark voids were replaced by a fluid lipid bilayer phase, followed by spreading of the lipid bilayer across the glass substrate. Interestingly, as the solution returns to room temperature, the non-fluorescent patterns reappear at the original positions. We hypothesize that the non-flourescent voids are due to defects in the glass surface or dewetting caused by localized surface contamination. Future experiments include micropatterning the glass substrate with hydrophobic and/or hydrophilic polymers to tune the lipid bilayer diffusion properties.

  1. Developing a cyber-physical fluid dynamics facility for fluid-structure interaction studies

    NASA Astrophysics Data System (ADS)

    Mackowski, Andrew W.; Williamson, Charles H. K.

    2011-07-01

    In fluid-structure interaction studies, such as vortex-induced vibration, one needs to select essential parameters for the system, such as mass, spring stiffness, and damping. Normally, these parameters are set physically by the mechanical arrangement. However, our approach utilizes a combination of a physical system, comprises a fluid and a mechanical actuator, and a cyber system, taking the form of a computer-based force-feedback controller. This arrangement allows us to impose mass-spring-damping parameters in virtual space and in up to six degrees of freedom. [A similar concept, in one degree of freedom, was pioneered by a group at MIT (see Hover et al., 1998), in studies of vortex-induced vibration of cables.] Although the use of a cyber-physical system has clear advantages over using a purely physical experiment, there are serious challenges to overcome in the design of the governing control system. Our controller, based on a discretization of Newton's laws, makes it straightforward to add and modify any kind of nonlinear, time-varying, or directional force: it is virtually specified but imposed on a physical object. We implement this idea in both a first-generation and a second-generation facility. In this paper, we present preliminary applications of this approach in flow-structure interactions.

  2. Optimal Force Generation with Fluid-Structure Interactions

    NASA Astrophysics Data System (ADS)

    Peng, Diing-wen

    Typical computational and experimental methods are unsuitable for studying large scale optimization problems involving complex fluid structure interactions, primarily due to their time-consuming nature. A novel experimental approach is proposed here that provides a high-fidelity and efficient alternative to discover optimal parameters arising from the passive interaction between structural elasticity and fluid dynamic forces. This approach utilizes motors, force transducers, and active controllers to emulate the effects of elasticity, eliminating the physical need to replace structural components in the experiment. A clustering genetic algorithm is then used to tune the structural parameters to achieve desired optimality conditions, resulting in approximated global optimal regions within the search bound. A prototype fluid-structure interaction experiment inspired by the lift generation of flapping wing insects is presented to highlight the capabilities of this approach. The experiment aims to maximize the average lift on a sinusoidally translating plate, by optimizing the damping ratio and natural frequency of the plate's elastic pitching dynamics. Reynolds number, chord length, and stroke length are varied between optimizations to explore their relationships to the optimal structural parameters. The results reveal that only limited ranges of stroke lengths are conducive to lift generation; there also exists consistent trends between optimal stroke length, natural frequency, and damping ratio. The measured lift, pitching angle, and torque on the plate for optimal scenarios exhibit the same frequency as the translation frequency, and the phase angles of the optimal structural parameters at this frequency are found to be independent of the stroke length. This critical phase can be then characterized by a linear function of the chord length and Reynolds number. Particle image velocimetry measurements are acquired for the kinematics generated with optimal and

  3. Shock-driven fluid-structure interaction for civil design

    SciTech Connect

    Wood, Stephen L; Deiterding, Ralf

    2011-11-01

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

  4. Binary mixtures of simple fluids in structured slit micropores

    NASA Astrophysics Data System (ADS)

    Curry, J. E.; Cushman, John H.

    The grand canonical Monte Carlo method is used to study a binary mixture of Lennard-Jones atoms confined to an atomically structured slit micropore which is in thermodynamic equilibrium with its bulk phase counterpart. In one example, the mixture consists of atoms of two distinct sizes, but with the same minimum depth in potential energy. In another example a binary mixture of different size atoms is again considered, but in the latter case the larger atom has a deeper potential energy minimum. Three mechanisms are found which influence selective adsorption of a mixture species: (i) liquid-like fluid layering, (ii) inplane solid-like ordering and (iii) molecular sieving. The large atoms are completely eliminated from the pore when the wall separation is physically too small for the large atoms to fit, or when both species physically fit in the pore and the small component epitaxially aligns with the surface or freezes. Complete elimination of the small species is not observed. A significant excess of large atoms in the pore relative to the composition in the bulk phase is found only when the large atoms attain transverse order within the fluid layers. The adsorption of the large component is either enhanced or reduced depending on the relative magnitude of the potential energy well depth of the fluid and wall species.

  5. Fluid-Structure interaction modeling in deformable porous arteries

    NASA Astrophysics Data System (ADS)

    Zakerzadeh, Rana; Zunino, Paolo

    2015-11-01

    A computational framework is developed to study the coupling of blood flow in arteries interacting with a poroelastic arterial wall featuring possibly large deformations. Blood is modeled as an incompressible, viscous, Newtonian fluid using the Navier-Stokes equations and the arterial wall consists of a thick material which is modeled as a Biot system that describes the mechanical behavior of a homogeneous and isotropic elastic skeleton, and connecting pores filled with fluid. Discretization via finite element method leads to the system of nonlinear equations and a Newton-Raphson scheme is adopted to solve the resulting nonlinear system through consistent linearization. Moreover, interface conditions are imposed on the discrete level via mortar finite elements or Nitsche's coupling. The discrete linearized coupled FSI system is solved by means of a splitting strategy, which allows solving the Navier-Stokes and Biot equations separately. The numerical results investigate the effects of proroelastic parameters on the pressure wave propagation in arteries, filtration of incompressible fluids through the porous media, and the structure displacement. The fellowship support from the Computational Modeling & Simulation PhD program at University of Pittsburgh for Rana Zakerzadeh is gratefully acknowledged.

  6. Computational modeling of fluid structural interaction in arterial stenosis

    NASA Astrophysics Data System (ADS)

    Bali, Leila; Boukedjane, Mouloud; Bahi, Lakhdar

    2013-12-01

    Atherosclerosis affects the arterial blood vessels causing stenosis because of which the artery hardens resulting in loss of elasticity in the affected region. In this paper, we present: an approach to model the fluid-structure interaction through such an atherosclerosis affected region of the artery, The blood is assumed as an incompressible Newtonian viscous fluid, and the vessel wall was treated as a thick-walled, incompressible and isotropic material with uniform mechanical properties. The numerical simulation has been studied in the context of The Navier-Stokes equations for an interaction with an elastic solid. The study of fluid flow and wall motion was initially carried out separately, Discretized forms of the transformed wall and flow equations, which are coupled through the boundary conditions at their interface, are obtained by control volume method and simultaneously to study the effects of wall deformability, solutions are obtained for both rigid and elastic walls. The results indicate that deformability of the wall causes an increase in the time average of pressure drop, but a decrease in the maximum wall shear stress. Displacement and stress distributions in the wall are presented.

  7. Numerical Simulation of Flow-Induced Structure in Complex Fluids

    NASA Astrophysics Data System (ADS)

    Yamamoto, Takehiro

    2007-04-01

    It is important to investigate the flow-induced structure for the analysis of the mechanism of flow behavior of complex fluids. The present paper includes two topics in which the flow-induced structure is numerically investigated. The first topic treats the suspensions of disc-like particles under simple shear flows. Disc-like particles were modeled by oblate spheroid particles, and the Brownian dynamics simulation was performed for suspensions of the particles interacting via the Gay-Berne potential. This simulation confirmed that this model system was applicable to the analysis of flow of suspension of disc-like particles. The second one is the numerical simulation of the deformation behavior of a droplet in shear flows. The present simulation is the first step for the numerical simulation of the flow-induced structure in emulsions. This simulation can demonstrate the deformation behavior of droplet observed in experiments and predict effects of non-Newtonian property of fluids on the droplet deformation.

  8. Null controllability in a fluid-solid structure model

    NASA Astrophysics Data System (ADS)

    Raymond, J.-P.; Vanninathan, M.

    We consider a system coupling the Stokes equations in a two-dimensional domain with a structure equation which is a system of ordinary differential equations corresponding to a finite dimensional approximation of equations modeling deformations of an elastic body or vibrations of a rigid body. For that system we establish a null controllability result for localized distributed controls acting only in the fluid equations and there is no control in the solid part. This controllability result follows from a Carleman inequality that we prove for the adjoint system.

  9. Fluid Structure Modelling of Blood Flow in Vessels.

    PubMed

    Moatamedi, M; Souli, M; Al-Bahkali, E

    2014-12-01

    This paper describes the capabilities of fluid structure interaction based multi-physics numerical modelling in solving problems related to vascular biomechanics. In this research work, the onset of a pressure pulse was simulated at the entrance of a three dimensional straight segment of the blood vessel like circular tube and the resulting dynamic response in the form of a propagating pulse wave through the wall was analysed and compared. Good agreement was found between the numerical results and the theoretical description of an idealized artery. Work has also been done on implementing the material constitutive models specific for vascular applications. PMID:26336693

  10. Formation and structure of stably dispersed particles composed of retinal with dipalmitoylphosphatidylcholine: coexistence of emulsion particles with bilayer vesicles.

    PubMed

    Asai, Y; Watanabe, S

    1999-07-01

    In order to develop an intravenous formulation of all-trans-retinal (vitamin A aldehyde, VAA) for the treatment of night blindness, VAA and dipalmitoylphosphatidylcholine (DPPC) were sonicated and the dispersions in the VAA mole fraction range of 0.1-0.7 were stable at room temperature for 3 days. In order to clarify the dispersal mechanism, the dispersed particles were characterized and the interaction between VAA and DPPC was investigated using several physicochemical techniques. Dynamic light scattering measurements showed that the diameter of the dispersed particles was 50-70 nm. A limited amount of VAA is incorporated into DPPC bilayer membranes (approximately 5 mole%). The trapped aqueous volume inside the particles was determined fluorometrically using the aqueous space marker calcein and the volume in the VAA/DPPC particles was decreased remarkably with the addition of VAA into small unilamellar vesicles of DPPC. The decline in the fraction of vesicular particles was also confirmed by fluorescence quenching of N-dansylhexadecylamine in the DPPC membrane by the addition of the quencher CuSO(4). These results indicate that the excess VAA separated from the DPPC bilayers is stabilized as emulsion particles by the DPPC surface monolayer. The monolayer-bilayer equilibrium of VAA/DPPC mixtures was estimated by measurement of spreading and collapse pressures. The results showed that the coexistence of emulsion particles (surface monolayer of DPPC+core of VAA) with vesicular particles (bilayer) was critically important for the formation of the stably dispersed particles of the lipid mixture. PMID:10477332

  11. Bandgap scaling in bilayer graphene antidot lattices.

    PubMed

    Petersen, René; Pedersen, Thomas Garm

    2015-06-10

    On the basis of a tight binding model we reveal how the bandgap in bilayer graphene antidot lattices (GALs) follows a different scaling law than in monolayer GALs and we provide an explanation using the Dirac model. We show that previous findings regarding the criteria for the appearance of a bandgap in monolayer GALs are equally applicable to the bilayer case. Furthermore, we briefly investigate the optical properties of bilayer GALs and show that estimates of the bandgap using optical methods could lead to overestimates due to weak oscillator strength of the lowest transitions. Finally, we investigate the effect of imposing an electric field perpendicular to the bilayer GAL structure and find that the bandgap tunability may be extended as compared to pristine bilayer graphene. PMID:25989621

  12. A fluid-structure interaction model with interior damping and delay in the structure

    NASA Astrophysics Data System (ADS)

    Peralta, Gilbert

    2016-03-01

    A coupled system of partial differential equations modeling the interaction of a fluid and a structure with delay in the feedback is studied. The model describes the dynamics of an elastic body immersed in a fluid that is contained in a vessel, whose boundary is made of a solid wall. The fluid component is modeled by the linearized Navier-Stokes equation, while the solid component is given by the wave equation neglecting transverse elastic force. Spectral properties and exponential or strong stability of the interaction model under appropriate conditions on the damping factor, delay factor and the delay parameter are established using a generalized Lax-Milgram method.

  13. Assembly of RNA nanostructures on supported lipid bilayers

    PubMed Central

    Dabkowska, Aleksandra P.; Michanek, Agnes; Jaeger, Luc; Rabe, Michael; Chworos, Arkadiusz; Höök, Fredrik; Nylander, Tommy; Sparr, Emma

    2014-01-01

    The assembly of nucleic acid nanostructures with controlled size and shape has large impact in the fields of nanotechnology, nanomedicine and synthetic biology. The directed arrangement of nanostructures at interfaces is important for many applications. In spite of this, the use of laterally mobile lipid bilayers to control RNA three-dimensional nanostructure formation on surfaces remains largely unexplored. Here, we direct the self-assembly of RNA building blocks into three-dimensional structures of RNA on fluid lipid bilayers composed of cationic 1,2-dioleoyl-3-trimethylammonium-propane (DOTAP) or mixtures of zwitterionic 1,2-dioleoyl-sn-glycero-3-phosphatidylcholine (DOPC) and cationic sphingosine. We demonstrate the stepwise supramolecular assembly of discrete building blocks through specific and selective RNA-RNA interactions, based on results from quartz crystal microbalance with dissipation (QCM-D), ellipsometry, fluorescence recovery after photobleaching (FRAP) and total internal reflection fluorescence microscopy (TIRF) experiments. The assembly can be controlled to give a densely packed single layer of RNA polyhedrons at the fluid lipid bilayer surface. We show that assembly of the 3D structure can be modulated by sequence specific interactions, surface charge and changes in the salt composition and concentration. In addition, the tertiary structure of the RNA polyhedron can be controllably switched from an extended structure to one that is dense and compact. The versatile approach to building up three-dimensional structures of RNA does not require modification of the surface or the RNA molecules, and can be used as a bottom-up means of nanofabrication of functionalized bio-mimicking surfaces. PMID:25417592

  14. On the coupling between fluid flow and mesh motion in the modelling of fluid structure interaction

    NASA Astrophysics Data System (ADS)

    Dettmer, Wulf G.; Perić, Djordje

    2008-12-01

    Partitioned Newton type solution strategies for the strongly coupled system of equations arising in the computational modelling of fluid solid interaction require the evaluation of various coupling terms. An essential part of all ALE type solution strategies is the fluid mesh motion. In this paper, we investigate the effect of the terms which couple the fluid flow with the fluid mesh motion on the convergence behaviour of the overall solution procedure. We show that the computational efficiency of the simulation of many fluid solid interaction processes, including fluid flow through flexible pipes, can be increased significantly if some of these coupling terms are calculated exactly.

  15. A self-excited flapper from fluid-structure interaction

    NASA Astrophysics Data System (ADS)

    Curet, Oscar M.; Breuer, Kenneth S.

    2010-11-01

    The flexible nature of lifting and propulsive surfaces is a common characteristic of aquatic and aerial locomotion in animals. These surfaces may not only move actively, but also passively or with a combination of both. What is the nature of this passive movement? What is the role of this passive motion on force generation, efficiency and muscle control? Here, we present results using a simple wing model with two degrees of freedom designed to study passive flapping, and fluid-structure interaction. The wing is composed of a flat plate with a hinged trailing flap. The wing is cantilevered to the main body to enable a flapping motion with a well-defined natural frequency. We test the wing model in a wind tunnel. At low speed the wing is stationary. Above a critical velocity the trailing wing section starts to oscillate, generating an oscillating lift force on the wing. This oscillating lift force results on a self-excited flapping motion of the wing. We measure the kinematics and the forces generated by the wing as a function of flow velocity and stiffness of the cantilever. Comparisons with aeroelasticity theory will be presented as well as details of the fluid-structure interactions.

  16. Structure of hard-hypersphere fluids in odd dimensions

    NASA Astrophysics Data System (ADS)

    Rohrmann, René D.; Santos, Andrés

    2007-11-01

    The structural properties of single component fluids of hard hyperspheres in odd space dimensionalities d are studied with an analytical approximation method that generalizes the rational function approximation earlier introduced in the study of hard-sphere fluids [S. B. Yuste and A. Santos, Phys. Rev. A 43, 5418 (1991)]. The theory makes use of the exact form of the radial distribution function to first order in density and extends it to finite density by assuming a rational form for a function defined in Laplace space, the coefficients being determined by simple physical requirements. Fourier transform in terms of reverse Bessel polynomials constitute the mathematical framework of this approximation, from which an analytical expression for the static structure factor is obtained. In its most elementary form, the method recovers the solution of the Percus-Yevick closure to the Ornstein-Zernike equation for hyperspheres at odd dimensions. The present formalism allows one to go beyond by yielding solutions with thermodynamic consistency between the virial and compressibility routes to any desired equation of state. Excellent agreement with available computer simulation data at d=5 and d=7 is obtained.

  17. Development of a Fluid Structures Interaction Test Technique for Fabrics

    NASA Technical Reports Server (NTRS)

    Zilliac, Gregory G.; Heineck, James T.; Schairer, Edward T.; Mosher, Robert N.; Garbeff, Theodore Joseph

    2012-01-01

    Application of fluid structures interaction (FSI) computational techniques to configurations of interest to the entry, descent and landing (EDL) community is limited by two factors - limited characterization of the material properties for fabrics of interest and insufficient experimental data to validate the FSI codes. Recently ILC Dover Inc. performed standard tests to characterize the static stress-strain response of four candidate fabrics for use in EDL applications. The objective of the tests described here is to address the need for a FSI dataset for CFD validation purposes. To reach this objective, the structural response of fabrics was measured in a very simple aerodynamic environment with well controlled boundary conditions. Two test series were undertaken. The first series covered a range of tunnel conditions and the second focused on conditions that resulted in fabric panel buckling.

  18. Discrete Data Transfer Technique for Fluid-Structure Interaction

    NASA Technical Reports Server (NTRS)

    Samareh, Jamshid A.

    2007-01-01

    This paper presents a general three-dimensional algorithm for data transfer between dissimilar meshes. The algorithm is suitable for applications of fluid-structure interaction and other high-fidelity multidisciplinary analysis and optimization. Because the algorithm is independent of the mesh topology, we can treat structured and unstructured meshes in the same manner. The algorithm is fast and accurate for transfer of scalar or vector fields between dissimilar surface meshes. The algorithm is also applicable for the integration of a scalar field (e.g., coefficients of pressure) on one mesh and injection of the resulting vectors (e.g., force vectors) onto another mesh. The author has implemented the algorithm in a C++ computer code. This paper contains a complete formulation of the algorithm with a few selected results.

  19. Automatable lipid bilayer formation for ion channel studies

    NASA Astrophysics Data System (ADS)

    Poulos, Jason L.; Bang, Hyunwoo; Jeon, Tae-Joon; Schmidt, Jacob J.

    2008-08-01

    Transmembrane proteins and ion channels are important drug targets and have been explored as single molecule sensors. For these proteins to function normally they must be integrated within lipid bilayers; however, the labor and skill required to create artificial lipid bilayers have the limited the possible applications utilizing these proteins. In order to reduce the complexity and cost of lipid bilayer formation and measurement, we have modified a previously published lipid bilayer formation technique using mechanically contacted monolayers so that the process is automatable, requiring minimal operator input. Measurement electronics are integrated with the fluid handling system, greatly reducing the time and operator feedback characteristically required of traditional bilayer experiments. To demonstrate the biological functionality of the resultant bilayers and the system's capabilities as a membrane platform, the ion channel gramicidin A was incorporated and measured with this system.

  20. Effect of the N-terminal glycine on the secondary structure, orientation, and interaction of the influenza hemagglutinin fusion peptide with lipid bilayers.

    PubMed Central

    Gray, C; Tatulian, S A; Wharton, S A; Tamm, L K

    1996-01-01

    The amino-terminal segment of the membrane-anchored subunit of influenza hemagglutinin (HA) plays a crucial role in membrane fusion and, hence, has been termed the fusion peptide. We have studied the secondary structure, orientation, and effects on the bilayer structure of synthetic peptides corresponding to the wild-type and several fusogenic and nonfusogenic mutants with altered N-termini of the influenza HA fusion peptide by fluorescence, circular dichroism, and Fourier transform infrared spectroscopy. All peptides contained segments of alpha-helical and beta-strand conformation. In the wild-type fusion peptide, 40% of all residues were in alpha-secondary and 30% in beta-secondary structures. By comparison, the nonfusogenic peptides exhibited larger beta/alpha secondary structure ratios. The order parameters of the helices and the amide carbonyl groups of the beta-strands of the wild-type fusion peptide were measured separately, based on the infrared dichroism of the respective absorption bands. Order parameters in the range 0.1-0.7 were found for both segments of the wild-type peptide, which indicates that they are most likely aligned at oblique angles to the membrane normal. The nonfusogenic but not the fusogenic peptides induced splitting of the infrared absorption band at 1735 cm(-1), which is assigned to stretching vibrations of the lipid ester carbonyl bond. This splitting, which reports on an alteration of the hydrogen bonds formed between the lipid ester carbonyls and water and/or hydrogen-donating groups of the fusion peptides, correlated with the beta/alpha ratio of the peptides, suggesting that unpaired beta-strands may replace water molecules and hydrogen-bond to the lipid ester carbonyl groups. The profound structural changes induced by single amino acid replacements at the extreme N-terminus of the fusion peptide further suggest that tertiary or quaternary structural interactions may be important when fusion peptides bind to lipid bilayers. PMID

  1. Phospholipid/aromatic thiol hybrid bilayers.

    PubMed

    Li, Chao; Wang, Mingming; Ferguson, Matthew; Zhan, Wei

    2015-05-12

    Gold-supported hybrid bilayers comprising phospholipids and alkanethiols have been found to be highly useful in biomembrane mimicking as well as biosensing ever since their introduction by Plant in 1993 (Plant, A. L. Langmuir 1993, 9, 2764-2767). Generalizing the mechanism (i.e., hydrophobic/hydrophobic interaction) that primarily drives bilayer formation, we report here that such a bilayer structure can also be successfully obtained when aromatic thiols are employed in place of alkanethiols. Four aromatic thiols were studied here (thiophenol, 2-naphthalene thiol, biphenyl-4-thiol, and diphenylenevinylene methanethiol), all affording reliable bilayer formation when 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine liposomes were incubated with self-assembled monolayers of these thiols. Characterization of the resultant structures, using cyclic voltammetry, impedance analysis, and atomic force microscopy, confirms the bilayer formation. Significant differences in electrochemical blocking and mechanical characteristics of these new bilayers were identified in comparison to their alkanethiol counterparts. Taking advantage of these new features, we present a new scheme for the straightforward biorecognition of a lipolytic enzyme (phospholipase A2) using these phospholipid/aromatic thiol bilayers. PMID:25896646

  2. A New Modular Approach for Tightly Coupled Fluid/Structure Analysis

    NASA Technical Reports Server (NTRS)

    Guruswamy, Guru

    2003-01-01

    Static aeroelastic computations are made using a C++ executive suitable for closely coupled fluid/structure interaction studies. The fluid flow is modeled using the Euler/Navier Stokes equations and the structure is modeled using finite elements. FORTRAN based fluids and structures codes are integrated under C++ environment. The flow and structural solvers are treated as separate object files. The data flow between fluids and structures is accomplished using I/O. Results are demonstrated for transonic flow over partially flexible surface that is important for aerospace vehicles. Use of this development to accurately predict flow induced structural failure will be demonstrated.

  3. On the interaction of the anthraquinone barbaloin with negatively charged DMPG bilayers.

    PubMed

    Duarte, Evandro L; Oliveira, Tiago R; Alves, Daiane S; Micol, Vicente; Lamy, M Teresa

    2008-04-15

    Barbaloin is a bioactive glycosilated 1,8-dihydroxyanthraquinone present in several exudates from plants, such as Aloe vera, which are used for cosmetic or food purposes. It has been shown that barbaloin interacts with DMPG (dimyristoylphosphatidylglycerol) model membranes, altering the bilayer structure (Alves, D. S.; Pérez-Fons, L.; Estepa, A.; Micol, V. Biochem. Pharm. 2004, 68, 549). Considering that ESR (electron spin resonance) of spin labels is one of the best techniques to monitor structural properties at the molecular level, the alterations caused by the anthraquinone barbaloin on phospholipid bilayers will be discussed here via the ESR signal of phospholipid spin probes intercalated into the membranes. In DMPG at high ionic strength (10 mM Hepes pH 7.4 + 100 mM NaCl), a system that presents a gel-fluid transition around 23 degrees C, 20 mol % barbaloin turns the gel phase more rigid, does not alter much the fluid phase packing, but makes the lipid thermal transition less sharp. However, in a low-salt DMPG dispersion (10 mM Hepes pH 7.4 + 2 mM NaCl), which presents a rather complex gel-fluid thermal transition (Lamy-Freund, M. T.; Riske, K. A. Chem. Phys. Lipids 2003, 122, 19), barbaloin strongly affects bilayer structural properties, both in the gel and fluid phases, extending the transition region to much higher temperature values. The position of barbaloin in DMPG bilayers will be discussed on the basis of ESR results, in parallel with data from sample viscosity, DSC (differential scanning calorimetry), and SAXS (small-angle X-ray scattering). PMID:18318556

  4. Molecular dynamics investigations of PRODAN in a DLPC bilayer.

    PubMed

    Nitschke, William K; Vequi-Suplicy, Cíntia C; Coutinho, Kaline; Stassen, Hubert

    2012-03-01

    Molecular dynamics computer simulations have been performed to identify preferred positions of the fluorescent probe PRODAN in a fully hydrated DLPC bilayer in the fluid phase. In addition to the intramolecular charge-transfer first vertical excited state, we considered different charge distributions for the electronic ground state of the PRODAN molecule by distinct atomic charge models corresponding to the probe molecule in vacuum as well as polarized in a weak and a strong dielectric solvent (cyclohexane and water). Independent on the charge distribution model of PRODAN, we observed a preferential orientation of this molecule in the bilayer with the dimethylamino group pointing toward the membrane's center and the carbonyl oxygen toward the membrane's interface. However, changing the charge distribution model of PRODAN, independent of its initial position in the equilibrated DLPC membrane, we observed different preferential positions. For the ground state representation without polarization and the in-cyclohexane polarization, the probe maintains its position close to the membrane's center. Considering the in-water polarization model, the probe approaches more of the polar headgroup region of the bilayer, with a strong structural correlation with the choline group, exposing its oxygen atom to water molecules. PRODAN's representation of the first vertical excited state with the in-water polarization also approaches the polar region of the membrane with the oxygen atom exposed to the bilayer's hydration shell. However, this model presents a stronger structural correlation with the phosphate groups than the ground state. Therefore, we conclude that the orientation of the PRODAN molecule inside the DLPC membrane is well-defined, but its position is very sensitive to the effect of the medium polarization included here by different models for the atomic charge distribution of the probe. PMID:22329741

  5. Intermolecular interactions of lysobisphosphatidic acid with phosphatidylcholine in mixed bilayers.

    PubMed

    Holopainen, Juha M; Söderlund, Tim; Alakoskela, Juha-Matti; Säily, Matti; Eriksson, Ove; Kinnunen, Paavo K J

    2005-01-01

    Lysobisphosphatidic acid (LBPA) can be regarded to represent a unique derivative of phosphatidylglycerol. This lipid is highly enriched in late endosomes where it can comprise up to 10-15 mol% of all lipids and in these membranes, LBPA appears to be segregated into microdomains. We studied the thermotropic behavior of pure dioleoyl-LBPA mono- and bilayers using Langmuir-lipid monolayers, electron microscopy, differential scanning calorimetry (DSC), and fluorescence spectroscopy. LBPA formed metastable, liquid-expanded monolayers at an air/buffer interface, and its compression isotherms lacked any indication for structural phase transitions. Neat LBPA formed multilamellar vesicles with no structural transitions or phase transitions between 10 and 80 degrees C at a pH range of 3.0-7.4. We then proceeded to study mixed LBPA/dipalmitoylphosphatidylcholine (DPPC) bilayers by DSC and fluorescence spectroscopy. Incorporating increasing amounts of LBPA (up to X(LBPA) (molar fraction)=0.10) decreased the co-operativity of the main transition for DPPC, and a decrease in the main phase transition as well as pretransition temperature of DPPC was observed yet with no effect on the enthalpy of this transition. In keeping with the DSC data for DPPC, 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC)/LBPA mixed bilayers were more fluid, and no evidence for lateral phase segregation was observed. These results were confirmed using fluorescence microscopy of Langmuir-lipid films composed of POPC and LBPA up to X(LBPA)=0.50 with no evidence for lateral phase separation. As late endosomes are eminently acidic, we examined the effect of lowering pH on lateral organization of mixed PC/LBPA bilayers by DSC and fluorescence spectroscopy. Even at pH 3.0, we find no evidence of LBPA-induced microdomain formation at LBPA contents found in cellular organelles. PMID:15589226

  6. Fluid-Structure Interactions and Microparticle Transport in Pulmonary Alveoli

    NASA Astrophysics Data System (ADS)

    Ghadiali, Samir

    2005-11-01

    The transport of micron-size particles in the lung has important implications for both respiratory disorders and drug delivery systems. During breathing, the expansion of pulmonary alveoli produces sub-ambient pressures that draw airflow into the lung. The fate of inhaled microparticles during breathing will depend on both particle properties and the complex transient flow fields generated by alveolar wall motion. In this study, fluid-structure interaction (FSI) models are used to evaluate the effects of breathing rates, particle size, tissue viscoelasticity and surface tension forces on microparticle transport. In addition to fluid and solid dynamic equations, these models solve a particle equation of motion that includes both Brownian diffusion and gravitational terms. Our results indicate that Brownian diffusion is the dominant mechanism of transport for particles smaller than one micron and that the elastic properties of alveolar tissues can significantly affect particle deposition. Particles larger than 0.5 microns also experience significant gravitational sedimentation, while convection forces become increasingly dominant for larger particles and faster breathing rates. These results may be useful in designing improved drug delivery systems and in establishing new threshold levels for exposure to viral agents. Supported by the NSF and Parker B. Francis Foundation.

  7. Fluid Structural Analysis of Urine Flow in a Stented Ureter

    PubMed Central

    Gómez-Blanco, J. Carlos; Martínez-Reina, F. Javier; Cruz, Domingo; Pagador, J. Blas; Sánchez-Margallo, Francisco M.; Soria, Federico

    2016-01-01

    Many urologists are currently studying new designs of ureteral stents to improve the quality of their operations and the subsequent recovery of the patient. In order to help during this design process, many computational models have been developed to simulate the behaviour of different biological tissues and provide a realistic computational environment to evaluate the stents. However, due to the high complexity of the involved tissues, they usually introduce simplifications to make these models less computationally demanding. In this study, the interaction between urine flow and a double-J stented ureter with a simplified geometry has been analysed. The Fluid-Structure Interaction (FSI) of urine and the ureteral wall was studied using three models for the solid domain: Mooney-Rivlin, Yeoh, and Ogden. The ureter was assumed to be quasi-incompressible and isotropic. Data obtained in previous studies from ex vivo and in vivo mechanical characterization of different ureters were used to fit the mentioned models. The results show that the interaction between the stented ureter and urine is negligible. Therefore, we can conclude that this type of models does not need to include the FSI and could be solved quite accurately assuming that the ureter is a rigid body and, thus, using the more simple Computational Fluid Dynamics (CFD) approach. PMID:27127535

  8. Bicuspid aortic valve hemodynamics: a fluid-structure interaction study

    NASA Astrophysics Data System (ADS)

    Chandra, Santanu; Seaman, Clara; Sucosky, Philippe

    2011-11-01

    The bicuspid aortic valve (BAV) is a congenital defect in which the aortic valve forms with two leaflets instead of three. While calcific aortic valve disease (CAVD) also develops in the normal tricuspid aortic valve (TAV), its progression in the BAV is more rapid. Although studies have suggested a mechano-potential root for the disease, the native BAV hemodynamics remains largely unknown. This study aimed at characterizing BAV hemodynamics and quantifying the degree of wall-shear stress (WSS) abnormality on BAV leaflets. Fluid-structure interaction models validated with particle-image velocimetry were designed to predict the flow and leaflet dynamics in idealized TAV and BAV anatomies. Valvular function was quantified in terms of the effective orifice area. The regional leaflet WSS was characterized in terms of oscillatory shear index, temporal shear magnitude and temporal shear gradient. The predictions indicate the intrinsic degree of stenosis of the BAV anatomy, reveal drastic differences in shear stress magnitude and pulsatility on BAV and TAV leaflets and confirm the side- and site-specificity of the leaflet WSS. Given the ability of abnormal fluid shear stress to trigger valvular inflammation, these results support the existence of a mechano-etiology of CAVD in the BAV.

  9. The asymptotic structure of a slender coiling fluid thread

    NASA Astrophysics Data System (ADS)

    Blount, Maurice; Lister, John

    2010-11-01

    The buckling of a viscous fluid thread as it falls through air onto a stationary surface is a well-known breakfast-time phenomenon which exhibits a rich variety of dynamical regimes [1]. Since the bending resistance of a slender thread is small, bending motion is largely confined to a short region of coiling near the surface. If the height of fall is large enough, then the thread above the coiling region forms a `tail' that falls nearly vertically under gravity but is deflected slightly due to forces exerted on it by the coil. Although it is possible to use force balances in the coil to estimate scalings for the coiling frequency, we analyse the solution structure of the entire thread in the asymptotic limit of a very slender thread and thereby include the dynamic interaction between the coil and the tail. Quantitative predictions of the coiling frequency are obtained which demonstrate the existence of leading-order corrections to scalings previously derived. In particular, we show that in the regime where the deflection of the tail is governed by a balance between centrifugal acceleration, hoop stress and gravity, the tail behaves as a flexible circular pendulum that is forced by bending stress exerted by the coil. The amplitude of the response is calculated and the previously observed resonance when the coiling frequency coincides with one of the eigenfrequencies of a free flexible pendulum is thereby explained. [1] N.M. Ribe et al., J. Fluid Mech. 555, 275-297.

  10. Berry phase transition in twisted bilayer graphene

    NASA Astrophysics Data System (ADS)

    Rode, Johannes C.; Smirnov, Dmitri; Schmidt, Hennrik; Haug, Rolf J.

    2016-09-01

    The electronic dispersion of a graphene bilayer is highly dependent on rotational mismatch between layers and can be further manipulated by electrical gating. This allows for an unprecedented control over electronic properties and opens up the possibility of flexible band structure engineering. Here we present novel magnetotransport data in a twisted bilayer, crossing the energetic border between decoupled monolayers and coupled bilayer. In addition a transition in Berry phase between π and 2π is observed at intermediate magnetic fields. Analysis of Fermi velocities and gate induced charge carrier densities suggests an important role of strong layer asymmetry for the observed phenomena.

  11. Negative Coulomb Drag in Double Bilayer Graphene.

    PubMed

    Li, J I A; Taniguchi, T; Watanabe, K; Hone, J; Levchenko, A; Dean, C R

    2016-07-22

    We report on an experimental measurement of Coulomb drag in a double quantum well structure consisting of bilayer-bilayer graphene, separated by few layer hexagonal boron nitride. At low temperatures and intermediate densities, a novel negative drag response with an inverse sign is observed, distinct from the momentum and energy drag mechanisms previously reported in double monolayer graphene. By varying the device aspect ratio, the negative drag component is suppressed and a response consistent with pure momentum drag is recovered. In the momentum drag dominated regime, excellent quantitative agreement with the density and temperature dependence predicted for double bilayer graphene is found. PMID:27494491

  12. Small-angle and wide-angle X-ray scattering study on the bilayer structure of synthetic and bovine heart cardiolipins

    NASA Astrophysics Data System (ADS)

    Takahashi, Hiroshi; Hayakawa, Tomohiro; Ito, Kazuki; Takata, Masaki; Kobayashi, Toshihide

    2010-10-01

    Cardiolipin (CL) is a membrane phospholipid containing four fatty acid chains. CL plays an important role in energy transformation in mitochondria. The disorder of CL biosynthesis is involved in a genetic disease, Barth syndrome. Alteration of fatty acid composition of CLs has been found in Barth syndrome patients, i.e., the decrease of unsaturated fatty acid chains. In this study, we investigated how the degree of saturation alters the structure of CL bilayers by using X-ray scattering. Bovine heart CL and two synthetic CLs were compared. Fatty acid compositions of these three CLs have different saturation. Small-angle X-ray scattering data showed that the decrease of the number of double bonds in the unsaturated fatty acid chains causes to thicken the CL bilayers. In addition, wide-angle X-ray scattering data suggested that the decrease reduces the degree of disorder of the hydrophobic region in a liquid crystalline phase. These results may be related to the dysfunction of mitochondria in Barth syndrome.

  13. Web applet for predicting structure and thermodynamics of complex fluids

    NASA Astrophysics Data System (ADS)

    Popp, Theodore R.; Hollingshead, Kyle B.; Truskett, Thomas M.

    2015-03-01

    Based on a recently introduced analytical strategy [Hollingshead et al., J. Chem. Phys. 139, 161102 (2013)], we present a web applet that can quickly and semi-quantitatively estimate the equilibrium radial distribution function and related thermodynamic properties of a fluid from knowledge of its pair interaction. We describe the applet's features and present two (of many possible) examples of how it can be used to illustrate concepts of interest for introductory statistical mechanics courses: the transition from ideal gas-like behavior to correlated-liquid behavior with increasing density, and the tradeoff between dominant length scales with changing temperature in a system with ramp-shaped repulsions. The latter type of interaction qualitatively captures distinctive thermodynamic properties of liquid water, because its energetic bias toward locally open structures mimics that of water's hydrogen-bond network.

  14. Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary Conditions

    PubMed Central

    2011-01-01

    A heuristic model based on dielectric continuum theory for the long-range solvation free energy of a dipolar system possessing periodic boundary conditions (PBCs) is presented. The predictions of the model are compared to simulation results for Stockmayer fluids simulated using three different cell geometries. The boundary effects induced by the PBCs are shown to lead to anisotropies in the apparent dielectric constant and the long-range solvation free energy of as much as 50%. However, the sum of all of the anisotropic energy contributions yields a value that is very close to the isotropic one derived from dielectric continuum theory, leading to a total system energy close to the dielectric value. It is finally shown that the leading-order contribution to the energetic and structural anisotropy is significantly smaller in the noncubic simulation cell geometries compared to when using a cubic simulation cell. PMID:22303290

  15. Assembly of nothing: equilibrium fluids with designed structured porosity.

    PubMed

    Lindquist, Beth A; Jadrich, Ryan B; Truskett, Thomas M

    2016-03-14

    Controlled micro- to meso-scale porosity is a common materials design goal with possible applications ranging from molecular gas adsorption to particle size selective permeability or solubility. Here, we use inverse methods of statistical mechanics to design an isotropic pair interaction that, in the absence of an external field, assembles particles into an inhomogeneous fluid matrix surrounding pores of prescribed size ordered in a lattice morphology. The pore size can be tuned via modification of temperature or particle concentration. Moreover, modulating density reveals a rich series of microphase-separated morphologies including pore- or particle-based lattices, pore- or particle-based columns, and bicontinuous or lamellar structures. Sensitivity of pore assembly to the form of the designed interaction potential is explored. PMID:26883309

  16. A high performance transparent resistive switching memory made from ZrO2/AlON bilayer structure

    NASA Astrophysics Data System (ADS)

    Tsai, Tsung-Ling; Chang, Hsiang-Yu; Lou, Jesse Jen-Chung; Tseng, Tseung-Yuen

    2016-04-01

    In this study, the switching properties of an indium tin oxide (ITO)/zirconium oxide (ZrO2)/ITO single layer device and those of a device with an aluminum oxynitride (AlON) layer were investigated. The devices with highly transparent characteristics were fabricated. Compared with the ITO/ZrO2/ITO single layer device, the ITO/ZrO2/AlON/ITO bilayer device exhibited a larger ON/OFF ratio, higher endurance performance, and superior retention properties by using a simple two-step forming process. These substantial improvements in the resistive switching properties were attributed to the minimized influence of oxygen migration through the ITO top electrode (TE), which can be realized by forming an asymmetrical conductive filament with the weakest part at the ZrO2/AlON interface. Therefore, in the ITO/ZrO2/AlON/ITO bilayer device, the regions where conductive filament formation and rupture occur can be effectively moved from the TE interface to the interior of the device.

  17. Electronic structure evolution of single bilayer Bi(1 1 1) film on 3D topological insulator Bi2Se x Te3-x surfaces.

    PubMed

    Lei, Tao; Jin, Kyung-Hwan; Zhang, Nian; Zhao, Jia-Li; Liu, Chen; Li, Wen-Jie; Wang, Jia-Ou; Wu, Rui; Qian, Hai-Jie; Liu, Feng; Ibrahim, Kurash

    2016-06-29

    The electronic state evolution of single bilayer (1BL) Bi(1 1 1) deposited on three-dimensional (3D) Bi2Se x Te3-x topological insulators at x  =  0, 1.26, 2, 2.46, 3 is systematically investigated by angle-resolved photoemission spectroscopy (ARPES). Our results indicate that the electronic structures of epitaxial Bi films are strongly influenced by the substrate especially the topmost sublayer near the Bi films, manifesting in two main aspects. First, the Se atoms cause a stronger charge transfer effect, which induces a giant Rashba-spin splitting, while the low electronegativity of Te atoms induces a strong hybridization at the interface. Second, the lattice strain notably modifies the band dispersion of the surface bands. Furthermore, our experimental results are elucidated by first-principles band structure calculations. PMID:27166645

  18. The Structure of Herpesvirus Fusion Glycoprotein B-Bilayer Complex Reveals the Protein-Membrane and Lateral Protein-Protein Interaction

    PubMed Central

    Maurer, Ulrike E.; Zeev-Ben-Mordehai, Tzviya; Pandurangan, Arun Prasad; Cairns, Tina M.; Hannah, Brian P.; Whitbeck, J. Charles; Eisenberg, Roselyn J.; Cohen, Gary H.; Topf, Maya; Huiskonen, Juha T.; Grünewald, Kay

    2013-01-01

    Summary Glycoprotein B (gB) is a key component of the complex herpesvirus fusion machinery. We studied membrane interaction of two gB ectodomain forms and present an electron cryotomography structure of the gB-bilayer complex. The two forms differed in presence or absence of the membrane proximal region (MPR) but showed an overall similar trimeric shape. The presence of the MPR impeded interaction with liposomes. In contrast, the MPR-lacking form interacted efficiently with liposomes. Lateral interaction resulted in coat formation on the membranes. The structure revealed that interaction of gB with membranes was mediated by the fusion loops and limited to the outer membrane leaflet. The observed intrinsic propensity of gB to cluster on membranes indicates an additional role of gB in driving the fusion process forward beyond the transient fusion pore opening and subsequently leading to fusion pore expansion. PMID:23850455

  19. Electronic structure evolution of single bilayer Bi(1 1 1) film on 3D topological insulator Bi2Se x Te3‑x surfaces

    NASA Astrophysics Data System (ADS)

    Lei, Tao; Jin, Kyung-Hwan; Zhang, Nian; Zhao, Jia-Li; Liu, Chen; Li, Wen-Jie; Wang, Jia-Ou; Wu, Rui; Qian, Hai-Jie; Liu, Feng; Ibrahim, Kurash

    2016-06-01

    The electronic state evolution of single bilayer (1BL) Bi(1 1 1) deposited on three-dimensional (3D) Bi2Se x Te3‑x topological insulators at x  =  0, 1.26, 2, 2.46, 3 is systematically investigated by angle-resolved photoemission spectroscopy (ARPES). Our results indicate that the electronic structures of epitaxial Bi films are strongly influenced by the substrate especially the topmost sublayer near the Bi films, manifesting in two main aspects. First, the Se atoms cause a stronger charge transfer effect, which induces a giant Rashba-spin splitting, while the low electronegativity of Te atoms induces a strong hybridization at the interface. Second, the lattice strain notably modifies the band dispersion of the surface bands. Furthermore, our experimental results are elucidated by first-principles band structure calculations.

  20. Structural cooling fluid tube for supporting a turbine component and supplying cooling fluid to transition section

    SciTech Connect

    Charron, Richard; Pierce, Daniel

    2015-08-11

    A shaft cover support for a gas turbine engine is disclosed. The shaft cover support not only provides enhanced support to a shaft cover of the gas turbine engine, but also includes a cooling fluid chamber for passing fluids from a rotor air cooling supply conduit to an inner ring cooling manifold. Furthermore, the shaft cover support may include a cooling shield supply extending from the cooling fluid chamber between the radially outward inlet and the radially inward outlet on the radially extending region and in fluid communication with the cooling fluid chamber for providing cooling fluids to a transition section. The shaft cover support may also provide additional stiffness and reduce interference of the flow from the compressor. In addition, the shaft cover support accommodates a transition section extending between compressor and turbine sections of the gas turbine engine.

  1. Fluid-structure interactions in compressible cavity flows

    NASA Astrophysics Data System (ADS)

    Wagner, Justin L.; Casper, Katya M.; Beresh, Steven J.; Hunter, Patrick S.; Spillers, Russell W.; Henfling, John F.; Mayes, Randall L.

    2015-06-01

    Experiments were performed to understand the complex fluid-structure interactions that occur during aircraft internal store carriage. A cylindrical store was installed in a rectangular cavity having a length-to-depth ratio of 3.33 and a length-to-width ratio of 1. The Mach number ranged from 0.6 to 2.5 and the incoming boundary layer was turbulent. Fast-response pressure measurements provided aeroacoustic loading in the cavity, while triaxial accelerometers provided simultaneous store response. Despite occupying only 6% of the cavity volume, the store significantly altered the cavity acoustics. The store responded to the cavity flow at its natural structural frequencies, and it exhibited a directionally dependent response to cavity resonance. Specifically, cavity tones excited the store in the streamwise and wall-normal directions consistently, whereas a spanwise response was observed only occasionally. The streamwise and wall-normal responses were attributed to the longitudinal pressure waves and shear layer vortices known to occur during cavity resonance. Although the spanwise response to cavity tones was limited, broadband pressure fluctuations resulted in significant spanwise accelerations at store natural frequencies. The largest vibrations occurred when a cavity tone matched a structural natural frequency, although energy was transferred more efficiently to natural frequencies having predominantly streamwise and wall-normal motions.

  2. Analysis of the Lagrangian path structures in fluid turbulence

    NASA Astrophysics Data System (ADS)

    Wang, Lipo

    2014-04-01

    Because in the Lagrangian frame the time scale separation has a stronger Reynolds number dependence than the length scale case in the Eulerian frame, it is more difficult to reveal inertial range scaling laws, as predicted from dimensional arguments. The present work introduces a newly defined trajectory segment structure to tentatively understand Lagrangian statistics. When a fluid particle evolves in space, its Lagrangian trajectory encounters regions of different dynamics, which can be characterized by the magnitude of material acceleration, i.e., |a|, in certain time span. The extrema of |a| are considered as the representative markers along the Lagrangian trajectories. A trajectory segment is defined as the part bounded by two adjacent extrema of |a|. The time difference and magnitude of the velocity difference at the two ends of each segment are chosen as the characteristic parameters. It shows that such structure reveals interesting turbulence physics, such as the scaling of the structure function and the quantitative description of the time scale. The corresponding explanation and analysis of flow physics are provided as well to improve the understanding of some remaining challenging issues.

  3. Fluid-structure interactions in compressible cavity flows

    SciTech Connect

    Wagner, Justin L.; Casper, Katya Marie; Beresh, Steven J.; Hunter, Patrick S.; Spillers, Russell Wayne; Henfling, John F.; Mayes, Randall L.

    2015-06-08

    Experiments were performed to understand the complex fluid-structure interactions that occur during aircraft internal store carriage. A cylindrical store was installed in a rectangular cavity having a length-to-depth ratio of 3.33 and a length-to-width ratio of 1. The Mach number ranged from 0.6 to 2.5 and the incoming boundary layer was turbulent. Fast-response pressure measurements provided aeroacoustic loading in the cavity, while triaxial accelerometers provided simultaneous store response. Despite occupying only 6% of the cavity volume, the store significantly altered the cavity acoustics. The store responded to the cavity flow at its natural structural frequencies, and it exhibited a directionally dependent response to cavity resonance. Specifically, cavity tones excited the store in the streamwise and wall-normal directions consistently, whereas a spanwise response was observed only occasionally. Also, the streamwise and wall-normal responses were attributed to the longitudinal pressure waves and shear layer vortices known to occur during cavity resonance. Although the spanwise response to cavity tones was limited, broadband pressure fluctuations resulted in significant spanwise accelerations at store natural frequencies. As a result, the largest vibrations occurred when a cavity tone matched a structural natural frequency, although energy was transferred more efficiently to natural frequencies having predominantly streamwise and wall-normal motions.

  4. Fluid-structure interactions in compressible cavity flows

    DOE PAGESBeta

    Wagner, Justin L.; Casper, Katya Marie; Beresh, Steven J.; Hunter, Patrick S.; Spillers, Russell Wayne; Henfling, John F.; Mayes, Randall L.

    2015-06-08

    Experiments were performed to understand the complex fluid-structure interactions that occur during aircraft internal store carriage. A cylindrical store was installed in a rectangular cavity having a length-to-depth ratio of 3.33 and a length-to-width ratio of 1. The Mach number ranged from 0.6 to 2.5 and the incoming boundary layer was turbulent. Fast-response pressure measurements provided aeroacoustic loading in the cavity, while triaxial accelerometers provided simultaneous store response. Despite occupying only 6% of the cavity volume, the store significantly altered the cavity acoustics. The store responded to the cavity flow at its natural structural frequencies, and it exhibited a directionallymore » dependent response to cavity resonance. Specifically, cavity tones excited the store in the streamwise and wall-normal directions consistently, whereas a spanwise response was observed only occasionally. Also, the streamwise and wall-normal responses were attributed to the longitudinal pressure waves and shear layer vortices known to occur during cavity resonance. Although the spanwise response to cavity tones was limited, broadband pressure fluctuations resulted in significant spanwise accelerations at store natural frequencies. As a result, the largest vibrations occurred when a cavity tone matched a structural natural frequency, although energy was transferred more efficiently to natural frequencies having predominantly streamwise and wall-normal motions.« less

  5. Parallel Three-Dimensional Computation of Fluid Dynamics and Fluid-Structure Interactions of Ram-Air Parachutes

    NASA Technical Reports Server (NTRS)

    Tezduyar, Tayfun E.

    1998-01-01

    This is a final report as far as our work at University of Minnesota is concerned. The report describes our research progress and accomplishments in development of high performance computing methods and tools for 3D finite element computation of aerodynamic characteristics and fluid-structure interactions (FSI) arising in airdrop systems, namely ram-air parachutes and round parachutes. This class of simulations involves complex geometries, flexible structural components, deforming fluid domains, and unsteady flow patterns. The key components of our simulation toolkit are a stabilized finite element flow solver, a nonlinear structural dynamics solver, an automatic mesh moving scheme, and an interface between the fluid and structural solvers; all of these have been developed within a parallel message-passing paradigm.

  6. Noncollinear Fe spin structure in (Sm-Co)/Fe exchange-spring bilayers: layer-resolved {sup 57}Fe Mssbauer spectroscopy and electronic structure calculations.

    SciTech Connect

    Uzdin, V. M.; Vega, A.; Khrenov, A.; Keune, W.; Kuncser, V. E.; Jiang, J. S.; Bader, S. D.

    2012-01-01

    Magnetization reversal in nanoscale (Sm-Co)/Fe (hard/soft) bilayer exchange-spring magnets with in-plane uniaxial magnetic anisotropy was investigated by magnetometry, conversion-electron Moessbauer spectroscopy (CEMS) and atomistic Fe spin-structure calculations. Magnetization loops along the easy direction exhibit signatures typical of exchange-spring magnets. In-field CEMS at inclined {gamma}-ray incidence onto thin (2 nm) {sup 57}Fe probe layers embedded at various depths in the 20-nm-thick natural (soft) Fe layer provides depth-dependent information (via the line-intensity ratio R{sub 23} as a function of the applied field H) about the in-plane rotation of Fe spins. A minimum in the R{sub 23}-vs-H dependence at (H{sub min}, R{sub min}) determines the field where Fe magnetic moments roughly adopt an average perpendicular orientation during their reversal from positive to negative easy-axis orientation. A monotonic decrease of H{sub min} with distance from the hard/soft interface is observed. Rotation of Fe spins takes place even in the interface region in applied fields far below the field of irreversible switching, H{sub irr}, of the hard phase. Formation of an Fe-Co alloy is detected in the interface region. For comparison, the noncollinear Fe spin structure during reversal and the resulting R{sub 23} ratio were obtained by electronic-structure calculations based on a quantum-mechanical Hamiltonian for itinerant electrons. The coupling at the hard/soft interface is described by the uniaxial exchange-anisotropy field, hint, as a parameter. Our calculated R{sub 23} ratios as a function of the (reduced) applied field h exhibit similar features as observed in the experiment, in particular a minimum at (h{sub min}, R{sub min}). R{sub min} is found to increase with hint, thus providing a measure of the interface coupling. Evidence is provided for the existence of fluctuations of the interface coupling. The calculations also show that the Fe spin spiral formed

  7. Functional One-Dimensional Lipid Bilayers on Carbon Nanotube Templates

    SciTech Connect

    Artyukhin, A; Shestakov, A; Harper, J; Bakajin, O; Stroeve, P; Noy, A

    2004-07-23

    We present one-dimensional (1-D) lipid bilayer structures that integrate carbon nanotubes with a key biological environment-phospholipid membrane. Our structures consist of lipid bilayers wrapped around carbon nanotubes modified with a hydrophilic polymer cushion layer. Despite high bilayer curvature, the lipid membrane maintains its fluidity and can sustain repeated damage-recovery cycles. We also present the first evidence of spontaneous insertion of pore-forming proteins into 1-D lipid bilayers. These structures could lead to the development of new classes of biosensors and bioelectronic devices.

  8. Study of focused-ion-beam-induced structural and compositional modifications in nanoscale bilayer systems by combined grazing incidence x ray reflectivity and fluorescence

    SciTech Connect

    Arac, Erhan; Burn, David M.; Eastwood, David S.; Atkinson, Del; Hase, Thomas P. A.

    2012-02-15

    A detailed analysis of the structural and compositional changes in NiFe/Au bilayers induced by a focused ion beam (FIB) is presented. NiFe/Au bilayers with different thickness were irradiated with a focused 30 keV Ga{sup +} ion beam, and the evaluation of the individual layers and interfaces were investigated systematically as a function of a broad range of irradiation fluence using grazing incidence x ray reflectivity (GIXRR) and angular dependent x ray fluorescence (ADXRF) techniques carried out at synchrotron radiation sources. Experimental data were collected from 1.3 mm x 4.5 mm structures, and irradiation of such a broad areas with a 100-nm-wide focused ion beam is a challenging task. Two irradiation regimes were identified: For Ga{sup +} fluences < 15.6 x 10{sup 14} ion/cm{sup 2} (low dose regime), the main influence of the focused ion beam is on the interface and, beyond this dose (high dose regime), sputtering effects and ion implantation becomes significant, eventually causing amorphization of the bilayer system. The broadening of the NiFe/Au interface occurs even at the lowest dose, and above a critical fluence ({Phi} = 1.56 x 10{sup 14} ion/cm{sup 2}) can be represented by an interfacial-intermixed layer (Ni{sub x}Fe{sub y}Au{sub (1-x-y)}; x = 0.5-0.6, y 0.1-0.15) formed between the NiFe and Au layers. The thickness of this layer increases with irradiation fluence in the low dose regime. A linear relationship is found between the squared intermixing length and irradiation fluence, indicating that FIB-induced mixing is diffusion controlled. The ballistic model fails to describe FIB-induced intermixing, indicating that thermodynamical factors, which might be originated from FIB specific features, should be taken into account. Despite the complexity of the chemical and structural formation, good agreement between the experiment and theory highlights the functionality of the combined GIXRR and ADXRF techniques for studying intermixing in high resolution.

  9. Study of focused-ion-beam-induced structural and compositional modifications in nanoscale bilayer systems by combined grazing incidence x ray reflectivity and fluorescence

    NASA Astrophysics Data System (ADS)

    Arac, Erhan; Burn, David M.; Eastwood, David S.; Hase, Thomas P. A.; Atkinson, Del

    2012-02-01

    A detailed analysis of the structural and compositional changes in NiFe/Au bilayers induced by a focused ion beam (FIB) is presented. NiFe/Au bilayers with different thickness were irradiated with a focused 30 keV Ga+ ion beam, and the evaluation of the individual layers and interfaces were investigated systematically as a function of a broad range of irradiation fluence using grazing incidence x ray reflectivity (GIXRR) and angular dependent x ray fluorescence (ADXRF) techniques carried out at synchrotron radiation sources. Experimental data were collected from 1.3 mm × 4.5 mm structures, and irradiation of such a broad areas with a 100-nm-wide focused ion beam is a challenging task. Two irradiation regimes were identified: For Ga+ fluences < 15.6 × 1014 ion/cm2 (low dose regime), the main influence of the focused ion beam is on the interface and, beyond this dose (high dose regime), sputtering effects and ion implantation becomes significant, eventually causing amorphization of the bilayer system. The broadening of the NiFe/Au interface occurs even at the lowest dose, and above a critical fluence (Φ = 1.56 × 1014 ion/cm2) can be represented by an interfacial-intermixed layer (NixFeyAu(1-x-y); x = 0.5-0.6, y = 0.1-0.15) formed between the NiFe and Au layers. The thickness of this layer increases with irradiation fluence in the low dose regime. A linear relationship is found between the squared intermixing length and irradiation fluence, indicating that FIB-induced mixing is diffusion controlled. The ballistic model fails to describe FIB-induced intermixing, indicating that thermodynamical factors, which might be originated from FIB specific features, should be taken into account. Despite the complexity of the chemical and structural formation, good agreement between the experiment and theory highlights the functionality of the combined GIXRR and ADXRF techniques for studying intermixing in high resolution.

  10. The interaction of polyphenols with bilayers: conditions for increasing bilayer adhesion.

    PubMed

    Huh, N W; Porter, N A; McIntosh, T J; Simon, S A

    1996-12-01

    Because proteins and other molecules with a high polyphenol content are commonly involved in adhesion processes, we are investigating the interactions between polyphenols and biological materials. A naturally occurring polyphenol that binds a variety of proteins and lipids is tannic acid (TA), which contains five digallic acid residues covalently linked to a central D-glucose. A previous study has shown that TA increases the adhesion between apposing phosphatidylcholine (PC) bilayers and over a very narrow concentration range collapses the interbilayer fluid space from about 15 A to 5 A. To determine the chemical requirements a polyphenolic molecule must possess to increase bilayer adhesion, we have synthesized several simpler TA analogs that vary in their size, shape, and number of gallic acid and hydroxyl groups. X-ray diffraction, absorbance, binding, and differential scanning calorimetry measurements were used to investigate the interaction of these polyphenolic molecules with egg PC (EPC) and dipalmitoyl PC (DPPC) bilayers. Of these synthetic polyphenols, only penta-O-galloyl-alpha-D-glucose (PGG) was able to completely mimic the effects of TA by collapsing the interbilayer fluid space from 15 A to 5 A, decreasing the dipole potential by about 300 mV, increasing the transition enthalpy of DPPC liposomes, and inducing an interdigitated phase in DPPC. Binding studies indicated that the fluid space was reduced to 5 A at an EPC:PGG mole ratio of 5:1. We conclude that these polyphenols collapse the fluid space of PC bilayers because they 1) are amphipathic and partition into the bilayers interfacial region, 2) are long enough to span the interbilayer space, 3) contain several gallic acids distributed so that they can partition simultaneously into apposing bilayers, and 4) have sufficient gallic acid residues to interact with all lipid headgroups and cover the bilayer surface. Under these conditions we conclude that the polyphenols from interbilayer bridges. We

  11. The interaction of polyphenols with bilayers: conditions for increasing bilayer adhesion.

    PubMed Central

    Huh, N W; Porter, N A; McIntosh, T J; Simon, S A

    1996-01-01

    Because proteins and other molecules with a high polyphenol content are commonly involved in adhesion processes, we are investigating the interactions between polyphenols and biological materials. A naturally occurring polyphenol that binds a variety of proteins and lipids is tannic acid (TA), which contains five digallic acid residues covalently linked to a central D-glucose. A previous study has shown that TA increases the adhesion between apposing phosphatidylcholine (PC) bilayers and over a very narrow concentration range collapses the interbilayer fluid space from about 15 A to 5 A. To determine the chemical requirements a polyphenolic molecule must possess to increase bilayer adhesion, we have synthesized several simpler TA analogs that vary in their size, shape, and number of gallic acid and hydroxyl groups. X-ray diffraction, absorbance, binding, and differential scanning calorimetry measurements were used to investigate the interaction of these polyphenolic molecules with egg PC (EPC) and dipalmitoyl PC (DPPC) bilayers. Of these synthetic polyphenols, only penta-O-galloyl-alpha-D-glucose (PGG) was able to completely mimic the effects of TA by collapsing the interbilayer fluid space from 15 A to 5 A, decreasing the dipole potential by about 300 mV, increasing the transition enthalpy of DPPC liposomes, and inducing an interdigitated phase in DPPC. Binding studies indicated that the fluid space was reduced to 5 A at an EPC:PGG mole ratio of 5:1. We conclude that these polyphenols collapse the fluid space of PC bilayers because they 1) are amphipathic and partition into the bilayers interfacial region, 2) are long enough to span the interbilayer space, 3) contain several gallic acids distributed so that they can partition simultaneously into apposing bilayers, and 4) have sufficient gallic acid residues to interact with all lipid headgroups and cover the bilayer surface. Under these conditions we conclude that the polyphenols from interbilayer bridges. We

  12. Fluid Analysis and Improved Structure of an ATEG Heat Exchanger Based on Computational Fluid Dynamics

    NASA Astrophysics Data System (ADS)

    Tang, Z. B.; Deng, Y. D.; Su, C. Q.; Yuan, X. H.

    2015-06-01

    In this study, a numerical model has been employed to analyze the internal flow field distribution in a heat exchanger applied for an automotive thermoelectric generator based on computational fluid dynamics. The model simulates the influence of factors relevant to the heat exchanger, including the automotive waste heat mass flow velocity, temperature, internal fins, and back pressure. The result is in good agreement with experimental test data. Sensitivity analysis of the inlet parameters shows that increase of the exhaust velocity, compared with the inlet temperature, makes little contribution (0.1 versus 0.19) to the heat transfer but results in a detrimental back pressure increase (0.69 versus 0.21). A configuration equipped with internal fins is proved to offer better thermal performance compared with that without fins. Finally, based on an attempt to improve the internal flow field, a more rational structure is obtained, offering a more homogeneous temperature distribution, higher average heat transfer coefficient, and lower back pressure.

  13. Minimal continuum theories of structure formation in dense active fluids

    NASA Astrophysics Data System (ADS)

    Dunkel, Jörn; Heidenreich, Sebastian; Bär, Markus; Goldstein, Raymond E.

    2013-04-01

    Self-sustained dynamical phases of living matter can exhibit remarkable similarities over a wide range of scales, from mesoscopic vortex structures in microbial suspensions and motility assays of biopolymers to turbulent large-scale instabilities in flocks of birds or schools of fish. Here, we argue that, in many cases, the phenomenology of such active states can be efficiently described in terms of fourth- and higher-order partial differential equations. Structural transitions in these models can be interpreted as Landau-type kinematic transitions in Fourier (wavenumber) space, suggesting that microscopically different biological systems can share universal long-wavelength features. This general idea is illustrated through numerical simulations for two classes of continuum models for incompressible active fluids: a Swift-Hohenberg-type scalar field theory, and a minimal vector model that extends the classical Toner-Tu theory and appears to be a promising candidate for the quantitative description of dense bacterial suspensions. We discuss how microscopic symmetry-breaking mechanisms can enter macroscopic continuum descriptions of collective microbial motion near surfaces, and conclude by outlining future applications.

  14. Fluid-structure interaction of solid rocket motor inhibitors

    NASA Astrophysics Data System (ADS)

    Roach, R. L.; Gramoll, K.; Weaver, M.; Flandro, G. A.

    1992-07-01

    The deformation of solid rocket motor inhibitor material due to loads imposed by the gas flow is studied in this effort. The flow field is computed around an infinitely stiff inhibitor using a Navier-Stokes solution procedure which provides the stress distributions on the inhibitor. These stresses are then fed into a structural finite element analysis code, ANSYS to determine the deflection based on these stresses and a realistic stiffness. The deformed shape is fed back into the Navier-Stokes solution procedure and a new grid and stress distribution are obtained. The process continues until the inhibitor deflection becomes fixed or periodic. While this is a somewhat crude approach, the availability of the two codes without modifications provide a tempting way to take a first look at a fluid-structure interaction problem and to help in the design of truly coupled approach. The geometry used is typical of those found in large solid rocket boosters of the type used on the Space Shuttle system and the Titan III series.

  15. Bathroom greywater recycling using polyelectrolyte-complex bilayer membrane: Advanced study of membrane structure and treatment efficiency.

    PubMed

    Oh, K S; Poh, P E; Chong, M N; Chan, E S; Lau, E V; Saint, C P

    2016-09-01

    Polyelectrolyte-complex bilayer membrane (PCBM) was fabricated using biodegradable chitosan and alginate polymers for subsequent application in the treatment of bathroom greywater. In this study, the properties of PCBMs were studied and it was found that the formation of polyelectrolyte network reduced the molecular weight cut-off (MWCO) from 242kDa in chitosan membrane to 2.71kDa in PCBM. The decrease in MWCO of PCBM results in better greywater treatment efficiency, subsequently demonstrated in a greywater filtration study where treated greywater effluent met the household reclaimed water standard of <2 NTU turbidity and <30ppm total suspended solids (TSS). In addition, a further 20% improvement in chemical oxygen demand (COD) removal was achieved as compared to a single layer chitosan membrane. Results from this study show that the biodegradable PCBM is a potential membrane material in producing clean treated greywater for non-potable applications. PMID:27185127

  16. The magnetic ratchet effect in bilayer graphene

    NASA Astrophysics Data System (ADS)

    McCann, Edward; Kheirabadi, Narjes; Fal'Ko, Vladimir

    Experiments have measured a magnetic ratchet effect for electrons in hydrogenated monolayer graphene, an effect in which a d.c. electric current is generated from an a.c. electric field in the presence of an in-plane magnetic field and spatial asymmetry. Here, we describe the theory of the magnetic ratchet effect in bilayer graphene. The Boltzmann kinetic equation is used to relate the d.c. current to the scattering probability of electrons in bilayer graphene. Taking into account details of the low-energy band structure of bilayer graphene, including interlayer hopping parameters, we compare contributions arising from gate- and disorder-induced spatial asymmetry, illustrating that bilayer and multilayer graphenes are natural candidates for the study of non-linear transport effects.

  17. Intercalation of small hydrophobic molecules in lipid bilayers containing cholesterol

    SciTech Connect

    Worcester, D.L.; Hamacher, K.; Kaiser, H.; Kulasekere, R.; Torbet, J.

    1994-12-31

    Partitioning of small hydrophobic molecules into lipid bilayers containing cholesterol has been studied using the 2XC diffractometer at the University of Missouri Research Reactor. Locations of the compounds were determined by Fourier difference methods with data from both deuterated and undeuterated compounds introduced into the bilayers from the vapor phase. Data fitting procedures were developed for determining how well the compounds were localized. The compounds were found to be localized in a narrow region at the center of the hydrophobic layer, between the two halves of the bilayer. The structures are therefore intercalated structures with the long axis of the molecules in the plane of the bilayer.

  18. Intercalation of small hydrophobic molecules in lipid bilayers containing cholesterol.

    PubMed

    Worcester, D L; Hamacher, K; Kaiser, H; Kulasekere, R; Torbet, J

    1996-01-01

    Partitioning of small hydrophobic molecules into lipid bilayers containing cholesterol has been studied using the 2XC diffractometer at the University of Missouri Research Reactor. Locations of the compounds were determined by Fourier difference methods with data from both deuterated and undeuterated compounds introduced into the bilayers from the vapor phase. Data fitting procedures were developed for determining how well the compounds were localized. The compounds were found to be localized in a narrow region at the center of the hydrophobic layer, between the two halves of the bilayer. The structures are therefore intercalated structures with the long axis of the molecules in the plane of the bilayer. PMID:9031514

  19. Synthesis and sensing application of large scale bilayer graphene

    NASA Astrophysics Data System (ADS)

    Hong, Sung Ju; Yoo, Jung Hoon; Baek, Seung Jae; Park, Yung Woo

    2012-02-01

    We have synthesized large scale bilayer graphene by using Chemical Vapor Deposition (CVD) in atmospheric pressure. Bilayer graphene was grown by using CH4, H2 and Ar gases. The growth temperature was 1050^o. Conventional FET measurement shows ambipolar transfer characteristics. Results of Raman spectroscopy, Atomic Force microscope (AFM) and Transmission Electron Microscope (TEM) indicate the film is bilayer graphene. Especially, adlayer structure which interrupt uniformity was reduced in low methane flow condition. Furthermore, large size CVD bilayer graphene film can be investigated to apply sensor devices. By using conventional photolithography process, we have fabricated device array structure and studied sensing behavior.

  20. An enhanced Immersed Structural Potential Method for fluid-structure interaction

    NASA Astrophysics Data System (ADS)

    Gil, A. J.; Arranz Carreño, A.; Bonet, J.; Hassan, O.

    2013-10-01

    Within the group of immersed boundary methods employed for the numerical simulation of fluid-structure interaction problems, the Immersed Structural Potential Method (ISPM) was recently introduced (Gil et al., 2010) [1] in order to overcome some of the shortcomings of existing immersed methodologies. In the ISPM, an incompressible immersed solid is modelled as a deviatoric strain energy functional whose spatial gradient defines a fluid-structure interaction force field in the Navier-Stokes equations used to resolve the underlying incompressible Newtonian viscous fluid. In this paper, two enhancements of the methodology are presented. First, the introduction of a new family of spline-based kernel functions for the transfer of information between both physics. In contrast to classical IBM kernels, these new kernels are shown not to introduce spurious oscillations in the solution. Second, the use of tensorised Gaussian quadrature rules that allow for accurate and efficient numerical integration of the immersed structural potential. A series of numerical examples will be presented in order to demonstrate the capabilities of the enhanced methodology and to draw some key comparisons against other existing immersed methodologies in terms of accuracy, preservation of the incompressibility constraint and computational speed.

  1. Solute effects on the colloidal and phase behavior of lipid bilayer membranes: ethanol-dipalmitoylphosphatidylcholine mixtures.

    PubMed Central

    Vierl, U; Löbbecke, L; Nagel, N; Cevc, G

    1994-01-01

    By means of the scanning differential calorimetry, x-ray diffractometry, and the dynamic light scattering, we have systematically studied the phase and packing properties of dipalmitoylphosphatidylcholine vesicles or multibilayers in the presence of ethanol. We have also determined the partial ternary phase diagram of such dipalmitoylphosphatidylcholine/water/ethanol mixtures. The directly measured variability of the structural bilayer parameters implies that ethanol binding to the phospholipid bilayers increases the lateral as well as the transverse repulsion between the lipid molecules. This enlarges the hydrocarbon tilt (by up to 23 degrees) and molecular area (by < or = 40%). Ethanol-phospholid association also broadens the interface and, thus, promotes lipid headgroup solvation. This results in excessive swelling (by 130%) of the phosphatidylcholine bilayers in aqueous ethanol solutions. Lateral bilayer expansion, moreover, provokes a successive interdigitation of the hydrocarbon chains in the systems with bulk ethanol concentrations of 0.4-1.2 M. The hydrocarbon packing density as well as the propensity for the formation of lamellar gel phases simultaneously increase. The pretransition temperature of phosphatidylcholine bilayers is more sensitive to the addition of alcohol (initial shift: delta Tp = 22 degrees C/mol) than the subtransition temperature (delta Ts reversible 5 degrees C/mol), whereas the chain-melting phase transition temperature is even less affected (delta Tm = 1.8 degrees C/mol). After an initial decrease of 3 degrees for the bulk ethanol concentrations below 1.2 M, the Tm value increases by 2.5 degrees above this limiting concentration. The gel-phase phosphatidylcholine membranes below Tm are fully interdigitated above this limiting concentration. The chain tilt on the fringe of full chain interdigitation is zero and increases with higher ethanol concentrations. Above Tm, some of the lipid molecules are solubilized by the bound ethanol

  2. Immersed boundary methods for simulating fluid-structure interaction

    NASA Astrophysics Data System (ADS)

    Sotiropoulos, Fotis; Yang, Xiaolei

    2014-02-01

    Fluid-structure interaction (FSI) problems commonly encountered in engineering and biological applications involve geometrically complex flexible or rigid bodies undergoing large deformations. Immersed boundary (IB) methods have emerged as a powerful simulation tool for tackling such flows due to their inherent ability to handle arbitrarily complex bodies without the need for expensive and cumbersome dynamic re-meshing strategies. Depending on the approach such methods adopt to satisfy boundary conditions on solid surfaces they can be broadly classified as diffused and sharp interface methods. In this review, we present an overview of the fundamentals of both classes of methods with emphasis on solution algorithms for simulating FSI problems. We summarize and juxtapose different IB approaches for imposing boundary conditions, efficient iterative algorithms for solving the incompressible Navier-Stokes equations in the presence of dynamic immersed boundaries, and strong and loose coupling FSI strategies. We also present recent results from the application of such methods to study a wide range of problems, including vortex-induced vibrations, aquatic swimming, insect flying, human walking and renewable energy. Limitations of such methods and the need for future research to mitigate them are also discussed.

  3. Fully nonlinear simulation for fluid/structure impact: A review

    NASA Astrophysics Data System (ADS)

    Sun, Shili; Wu, Guoxiong

    2014-09-01

    This paper presents a review of the work on fluid/structure impact based on inviscid and imcompressible liquid and irrotational flow. The focus is on the velocity potential theory together with boundary element method (BEM). Fully nonlinear boundary conditions are imposed on the unknown free surface and the wetted surface of the moving body. The review includes (1) vertical and oblique water entry of a body at constant or a prescribed varying speed, as well as free fall motion, (2) liquid droplets or column impact as well as wave impact on a body, (3) similarity solution of an expanding body. It covers two dimensional (2D), axisymmetric and three dimensional (3D) cases. Key techniques used in the numerical simulation are outlined, including mesh generation on the multivalued free surface, the stretched coordinate system for expanding domain, the auxiliary function method for decoupling the mutual dependence of the pressure and the body motion, and treatment for the jet or the thin liquid film developed during impact.

  4. Hamiltonian structure of multi-species fluid electrodynamics

    SciTech Connect

    Spencer, R.G.

    1981-12-01

    The phase space for multi-species fluid electrodynamics is the function space of fluid variables and Maxwell field variables. The Poisson bracket on phase functionals is constructed as a Lie algebra product following general methods of infinite dimensional symplectic geometry.

  5. Structural and fluid-chemical properties of fault zones

    SciTech Connect

    Bruhn, R.L. . Dept. of Geology and Geophysics)

    1992-01-01

    Fault fluids are mostly NaCl-CO[sub 2]-H[sub 2]O mixtures that originate by metamorphism, escape of connate water from wall rock, circulation of meteoric water, and perhaps contain components derived form igneous and subcrustal sources. Rupturing extends downward into metamorphic terrains undergoing greenschist and amphibolite facies metamorphism, where mineral alteration triggered by fluid pressure transients may extend several hundred meters to perhaps several kilometers into the wall rock. Fluid flowing into regions of lower temperature and/or pressure causes retrograde metamorphic alteration of fault and wall rock, and cementation of fractures. Fault permeability is heterogeneous because irregular, discontinuous lenses of cataclastic and gouge are encased in a heterogeneous damage layer characterized by intense fracturing and hydrothermal alteration. Permeability is also controlled by the geometry of corrugated slip surfaces which create anisotropic flow channels with greatest permeability parallel to long-axes of corrugations. Mineral assemblages and fluid inclusions provide evidence for fluid pressure cycling. Fluid pressure drops when permeability is enhanced by rupturing and subsequently increases as fractures deform, heal and become cemented with alteration minerals. Rates of hydrothermal alteration are comparable to, and sometimes faster, than those of mechanically induced permeability reduction. Effects of fluid chemistry on fault mechanics are not as well understood as fluid pressure effects. Frictional properties of fault surfaces are changed by chemical corrosion, cementation, and pressure solution. Strengthening by fluid pressure drop during dilatant fracturing may be partially offset by a decrease in fluid bulk modulus triggered by effervescence of CO[sub 2].

  6. Exciton and Trion Dynamics in Bilayer MoS2.

    PubMed

    Pei, Jiajie; Yang, Jiong; Xu, Renjing; Zeng, Yong-Hui; Myint, Ye Win; Zhang, Shuang; Zheng, Jin-Cheng; Qin, Qinghua; Wang, Xibin; Jiang, Wugui; Lu, Yuerui

    2015-12-22

    The control of exciton and triondynamics in bilayer MoS2 is demonstrated, via the comodulations by both temperature and electric field. The calculations here show that the band structure of bilayer MoS2 changes from indirect at room temperature toward direct nature as temperature decreases, which enables the electrical tunability of the K-K direct PL transition in bilayer MoS2 at low temperature. PMID:26542884

  7. Specific RNA binding to ordered phospholipid bilayers

    PubMed Central

    Janas, Tadeusz; Janas, Teresa; Yarus, Michael

    2006-01-01

    We have studied RNA binding to vesicles bounded by ordered and disordered phospholipid membranes. A positive correlation exists between bilayer order and RNA affinity. In particular, structure-dependent RNA binding appears for rafted (liquid-ordered) domains in sphingomyelin-cholesterol-1,2-dioleoyl-sn-glycero-3-phosphocholine vesicles. Binding to more highly ordered gel phase membranes is stronger, but much less RNA structure-dependent. All modes of RNA-membrane association seem to be electrostatic and headgroup directed. Fluorometry on 1,2-dimyristoyl-sn-glycero-3-phosphocholine liposomes indicates that bound RNA broadens the gel-fluid melting transition, and reduces lipid headgroup order, as detected via fluorometric measurement of intramembrane electric fields. RNA preference for rafted lipid was visualized and confirmed using multiple fluorophores that allow fluorescence and fluorescence resonance energy transfer microscopy on RNA molecules closely associated with ordered lipid patches within giant vesicles. Accordingly, both RNA structure and membrane order could modulate biological RNA–membrane interactions. PMID:16641318

  8. Structure-rheology relationship in a sheared lamellar fluid

    NASA Astrophysics Data System (ADS)

    Jaju, S. J.; Kumaran, V.

    2016-03-01

    The structure-rheology relationship in the shear alignment of a lamellar fluid is studied using a mesoscale model which provides access to the lamellar configurations and the rheology. Based on the equations and free energy functional, the complete set of dimensionless groups that characterize the system are the Reynolds number (ρ γ ˙L2/μ ) , the Schmidt number (μ /ρ D ) , the Ericksen number (μ γ ˙/B ) , the interface sharpness parameter r , the ratio of the viscosities of the hydrophilic and hydrophobic parts μr, and the ratio of the system size and layer spacing (L /λ ) . Here, ρ and μ are the fluid density and average viscosity, γ ˙ is the applied strain rate, D is the coefficient of diffusion, B is the compression modulus, μr is the maximum difference in the viscosity of the hydrophilic and hydrophobic parts divided by the average viscosity, and L is the system size in the cross-stream direction. The lattice Boltzmann method is used to solve the concentration and momentum equations for a two dimensional system of moderate size (L /λ =32 ) and for a low Reynolds number, and the other parameters are systematically varied to examine the qualitative features of the structure and viscosity evolution in different regimes. At low Schmidt numbers where mass diffusion is faster than momentum diffusion, there is fast local formation of randomly aligned domains with "grain boundaries," which are rotated by the shear flow to align along the extensional axis as time increases. This configuration offers a high resistance to flow, and the layers do not align in the flow direction even after 1000 strain units, resulting in a viscosity higher than that for an aligned lamellar phase. At high Schmidt numbers where momentum diffusion is fast, the shear flow disrupts layers before they are fully formed by diffusion, and alignment takes place by the breakage and reformation of layers by shear, resulting in defects (edge dislocations) embedded in a background of

  9. Assembly of RNA nanostructures on supported lipid bilayers

    NASA Astrophysics Data System (ADS)

    Dabkowska, Aleksandra P.; Michanek, Agnes; Jaeger, Luc; Rabe, Michael; Chworos, Arkadiusz; Höök, Fredrik; Nylander, Tommy; Sparr, Emma

    2014-12-01

    The assembly of nucleic acid nanostructures with controlled size and shape has large impact in the fields of nanotechnology, nanomedicine and synthetic biology. The directed arrangement of nano-structures at interfaces is important for many applications. In spite of this, the use of laterally mobile lipid bilayers to control RNA three-dimensional nanostructure formation on surfaces remains largely unexplored. Here, we direct the self-assembly of RNA building blocks into three-dimensional structures of RNA on fluid lipid bilayers composed of cationic 1,2-dioleoyl-3-trimethylammonium-propane (DOTAP) or mixtures of zwitterionic 1,2-dioleoyl-sn-glycero-3-phosphatidylcholine (DOPC) and cationic sphingosine. We demonstrate the stepwise supramolecular assembly of discrete building blocks through specific and selective RNA-RNA interactions, based on results from quartz crystal microbalance with dissipation (QCM-D), ellipsometry, fluorescence recovery after photobleaching (FRAP) and total internal reflection fluorescence microscopy (TIRF) experiments. The assembly can be controlled to give a densely packed single layer of RNA polyhedrons at the fluid lipid bilayer surface. We show that assembly of the 3D structure can be modulated by sequence specific interactions, surface charge and changes in the salt composition and concentration. In addition, the tertiary structure of the RNA polyhedron can be controllably switched from an extended structure to one that is dense and compact. The versatile approach to building up three-dimensional structures of RNA does not require modification of the surface or the RNA molecules, and can be used as a bottom-up means of nanofabrication of functionalized bio-mimicking surfaces.The assembly of nucleic acid nanostructures with controlled size and shape has large impact in the fields of nanotechnology, nanomedicine and synthetic biology. The directed arrangement of nano-structures at interfaces is important for many applications. In spite of

  10. The quantum casimir effect may be a universal force organizing the bilayer structure of the cell membrane.

    PubMed

    Pawlowski, Piotr H; Zielenkiewicz, Piotr

    2013-05-01

    A mathematic-physical model of the interaction between cell membrane bilayer leaflets is proposed based on the Casimir effect in dielectrics. This model explains why the layers of a lipid membrane gently slide one past another rather than penetrate each other. The presented model reveals the dependence of variations in the free energy of the system on the membrane thickness. This function is characterized by the two close minima corresponding to the different levels of interdigitation of the lipids from neighbor layers. The energy barrier of the compressing transition between the predicted minima is estimated to be 5.7 kT/lipid, and the return energy is estimated to be 3.1 kT/lipid. The proposed model enables estimation of the value of the membrane elastic thickness modulus of compressibility, which is 1.7 × 10⁹ N/m², and the value of the interlayer friction coefficient, which is 1.9 × 10⁸ Ns/m³. PMID:23612889

  11. Multi-dimensional arbitrary Lagrangian-Eulerian method for dynamic fluid-structure interaction. [LMFBR

    SciTech Connect

    Wang, C.Y.; Zeuch, W.R.

    1982-01-01

    This paper describes an arbitrary Lagrangian-Eulerian method for analyzing fluid-structure interactions in fast-reactor containment with complex internal structures. The fluid transient can be calculated either implicitly or explicitly, using a finite-difference mesh with vertices that may be moved with the fluid (Lagrangian), held fixed (Eulerian), or moved in any other prescribed manner (hybrid Lagrangian Eulerian). The structural response is computed explicitly by two nonlinear, elastic-plastic finite-element modules formulated in corotational coordinates. Interaction between fluid and structure is accounted for by enforcing the interface boundary conditions. The method has convincing advantages in treating complicated phenomena such as flow through perforated structures, large material distortions, flow around corners and irregularities, and highly contorted fluid boundaries. Several sample problems are given to illustrate the effectiveness of this arbitrary Lagrangian-Eulerian method.

  12. On the microscopic and mesoscopic perturbations of lipid bilayers upon interaction with the MPER domain of the HIV glycoprotein gp41.

    PubMed

    Oliva, Rosario; Emendato, Alessandro; Vitiello, Giuseppe; De Santis, Augusta; Grimaldi, Manuela; D'Ursi, Anna Maria; Busi, Elena; Del Vecchio, Pompea; Petraccone, Luigi; D'Errico, Gerardino

    2016-08-01

    The effect of the 665-683 fragment of the HIV fusion glycoprotein 41, corresponding to the MPER domain of the protein and named gp41MPER, on the microscopic structure and mesoscopic arrangement of palmitoyl oleoyl phosphatidylcholine (POPC) and POPC/sphingomyelin (SM)/cholesterol (CHOL) lipid bilayers is analyzed. The microscopic structuring of the bilayers has been studied by Electron Spin Resonance (ESR) spectroscopy, using glycerophosphocholines spin-labelled in different positions along the acyl chain. Transitions of the bilayer liquid crystalline state have been also monitored by Differential Scanning Calorimetry (DSC). Changes of the bilayers morphology have been studied by determining the dimension of the liposomes through Dynamic Light Scattering (DLS) measurements. The results converge in showing that the sample preparation procedure, the bilayer composition and the peptide/lipid ratio critically tune the lipid response to the peptide/membrane interaction. When gp41MPER is added to preformed liposomes, it positions at the bilayer interface and the lipid perturbation is limited to the more external segments. In contrast, if the peptide is mixed with the lipids during the liposome preparation, it assumes a trans-membrane topology. This happens at all peptide/lipid ratios for fluid POPC bilayers, while in the case of rigid POPC/SM/CHOL membranes a minimum ratio has to be reached, thus suggesting peptide self-aggregation to occur. Peptide insertion results in a dramatic increase of the lipid ordering and bilayer stiffening, which reflect in significant changes in liposome average dimension and distribution. The biological implications of these findings are discussed. PMID:27179640

  13. Molecular dynamics simulations of the interactions of DMSO, mono- and polyhydroxylated cryosolvents with a hydrated phospholipid bilayer.

    PubMed

    Malajczuk, Chris J; Hughes, Zak E; Mancera, Ricardo L

    2013-09-01

    Molecular dynamics (MD) simulations have been used to investigate the interactions of a variety of hydroxylated cryosolvents (glycerol, propylene glycol and ethylene glycol), methanol and dimethyl sulfoxide (DMSO) in aqueous solution with a 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC) bilayer in its fluid phase at 323K. Each cryosolvent induced lateral expansion of the membrane leading to thinning of the bilayer and resulting in disordering of the lipid hydrocarbon chains. Propylene glycol and DMSO were observed to exhibit a greater disordering effect on the structure of the membrane than the other three alcohols. Closer examination exposed a number of effects on the lipid bilayer as a function of the molecular size and hydrogen bonding capacity of the cryosolvents. Analyses of hydrogen bonds revealed that increased concentrations of the polyhydroxylated cryosolvents induced the formation of a cross-linked cryosolvent layer across the surface of the membrane bilayer. This effect was most pronounced for glycerol at sufficiently high concentrations, which displayed a comparatively enhanced capacity to induce cross-linking of lipid headgroups resulting in the formation of extensive hydrogen bonding bridges and the promotion of a dense cryosolvent layer across the phospholipid bilayer. PMID:23707690

  14. Fluid flow and particle transport in mechanically ventilated airways. Part I. Fluid flow structures.

    PubMed

    Van Rhein, Timothy; Alzahrany, Mohammed; Banerjee, Arindam; Salzman, Gary

    2016-07-01

    A large eddy simulation-based computational study of fluid flow and particle transport in upper tracheobronchial airways is carried out to investigate the effect of ventilation parameters on pulmonary fluid flow. Respiratory waveforms commonly used by commercial mechanical ventilators are used to study the effect of ventilation parameters and ventilation circuit on pulmonary fluid dynamics. A companion paper (Alzahrany et al. in Med Biol Eng Comput, 2014) reports our findings on the effect of the ventilation parameters and circuit on particle transport and aerosolized drug delivery. The endotracheal tube (ETT) was found to be an important geometric feature and resulted in a fluid jet that caused an increase in turbulence and created a recirculation zone with high wall shear stress in the main bronchi. Stronger turbulence was found in lower airways than would be found under normal breathing conditions due to the presence of the jet caused by the ETT. The pressure-controlled sinusoidal waveform induced the lowest wall shear stress on the airways wall. PMID:26563199

  15. Main phase transitions in supported lipid single-bilayer.

    PubMed

    Charrier, A; Thibaudau, F

    2005-08-01

    We have studied the phase transitions of a phospholipidic single-bilayer supported on a mica substrate by real-time temperature-controlled atomic force microscopy. We show the existence of two phase transitions in this bilayer that we attribute to two gel (L(beta))/fluid (L(alpha)) transitions, corresponding to the independent melting of each leaflet of the bilayer. The ratio of each phase with temperature and the large broadening of the transitions' widths have been interpreted through a basic thermodynamic framework in which the surface tension varies during the transitions. The experimental data can be fit with such a model using known thermodynamic parameters. PMID:15879467

  16. An immersed-shell method for modelling fluid-structure interactions.

    PubMed

    Viré, A; Xiang, J; Pain, C C

    2015-02-28

    The paper presents a novel method for numerically modelling fluid-structure interactions. The method consists of solving the fluid-dynamics equations on an extended domain, where the computational mesh covers both fluid and solid structures. The fluid and solid velocities are relaxed to one another through a penalty force. The latter acts on a thin shell surrounding the solid structures. Additionally, the shell is represented on the extended domain by a non-zero shell-concentration field, which is obtained by conservatively mapping the shell mesh onto the extended mesh. The paper outlines the theory underpinning this novel method, referred to as the immersed-shell approach. It also shows how the coupling between a fluid- and a structural-dynamics solver is achieved. At this stage, results are shown for cases of fundamental interest. PMID:25583857

  17. A loosely-coupled scheme for the interaction between a fluid, elastic structure and poroelastic material

    NASA Astrophysics Data System (ADS)

    Bukač, M.

    2016-05-01

    We model the interaction between an incompressible, viscous fluid, thin elastic structure and a poroelastic material. The poroelastic material is modeled using the Biot's equations of dynamic poroelasticity. The fluid, elastic structure and the poroelastic material are fully coupled, giving rise to a nonlinear, moving boundary problem with novel energy estimates. We present a modular, loosely coupled scheme where the original problem is split into the fluid sub-problem, elastic structure sub-problem and poroelasticity sub-problem. An energy estimate associated with the stability of the scheme is derived in the case where one of the coupling parameters, β, is equal to zero. We present numerical tests where we investigate the effects of the material properties of the poroelastic medium on the fluid flow. Our findings indicate that the flow patterns highly depend on the storativity of the poroelastic material and cannot be captured by considering fluid-structure interaction only.

  18. Development of electron spin echo envelope modulation spectroscopy to probe the secondary structure of recombinant membrane proteins in a lipid bilayer.

    PubMed

    Zhang, Rongfu; Sahu, Indra D; Gibson, Kaylee R; Muhammad, Nefertiti B; Bali, Avnika P; Comer, Raven G; Liu, Lishan; Craig, Andrew F; Mccarrick, Robert M; Dabney-Smith, Carole; Sanders, Charles R; Lorigan, Gary A

    2015-11-01

    Membrane proteins conduct many important biological functions essential to the survival of organisms. However, due to their inherent hydrophobic nature, it is very difficult to obtain structural information on membrane-bound proteins using traditional biophysical techniques. We are developing a new approach to probe the secondary structure of membrane proteins using the pulsed EPR technique of Electron Spin Echo Envelope Modulation (ESEEM) Spectroscopy. This method has been successfully applied to model peptides made synthetically. However, in order for this ESEEM technique to be widely applicable to larger membrane protein systems with no size limitations, protein samples with deuterated residues need to be prepared via protein expression methods. For the first time, this study shows that the ESEEM approach can be used to probe the local secondary structure of a (2) H-labeled d8 -Val overexpressed membrane protein in a membrane mimetic environment. The membrane-bound human KCNE1 protein was used with a known solution NMR structure to demonstrate the applicability of this methodology. Three different α-helical regions of KCNE1 were probed: the extracellular domain (Val21), transmembrane domain (Val50), and cytoplasmic domain (Val95). These results indicated α-helical structures in all three segments, consistent with the micelle structure of KCNE1. Furthermore, KCNE1 was incorporated into a lipid bilayer and the secondary structure of the transmembrane domain (Val50) was shown to be α-helical in a more native-like environment. This study extends the application of this ESEEM approach to much larger membrane protein systems that are difficult to study with X-ray crystallography and/or NMR spectroscopy. PMID:26355804

  19. Physicochemical studies on the interaction of serum albumin with pulmonary surfactant extract in films and bulk bilayer phase.

    PubMed

    Nag, Kaushik; Vidyashankar, Sangeetha; Devraj, Ravi; Fritzen Garcia, Mauricia; Panda, Amiya K

    2010-12-15

    Functionality, structure and composition of the adsorbed films of bovine lipid extract surfactant (BLES), in the absence and presence of bovine serum albumin (BSA), at the air-buffer interface was characterized through surface tension, atomic force microscopy and time of flight secondary ion mass spectrometric methods. Gel and fluid domains of BLES films were found to be altered significantly in the presence of BSA. Differential scanning calorimetric studies on BLES dispersions in presence of BSA revealed that the perturbations of the lipid bilayer structures were significant only at higher amount of BSA. FTIR studies on the BLES dispersions in buffer solution revealed that BSA could affect the lipid head-group hydrations in bilayer as well as the methylene and methyl vibration modes of fatty acyl chains of the phospholipids present in BLES. Serum albumin could perturb the film structure at pathophysiological concentration while higher amount of BSA was required in perturbing the bilayer structures. The studies suggest a connected perturbed bilayer to monolayer transition model for surfactant inactivation at the alveolar-air interface in dysfunctional surfactants. PMID:20850129

  20. Bilayer Graphene Electromechanical Systems

    NASA Astrophysics Data System (ADS)

    Champagne, Alexandre; Storms, Matthew; Yigen, Serap; Reulet, Bertrand

    Bilayer graphene is an outstanding electromechanical system, and its electronic and mechanical properties, as well as their coupling, are widely tunable. To the best of our knowledge, simultaneous charge transport and mechanical spectroscopy (via RF mixing) has not been realized in bilayer graphene. We present data showing clear electromechanical resonances in three suspended bilayer devices whose length range from 1 to 2 microns. We first describe the low-temperature current annealing of the devices which is crucial to achieve the transconductance, I -VG , necessary to implement a RF mixing detection method. We describe our RF mixing circuit and data. We measure clear mechanical resonances ranging in frequency from 50 to 140 MHz. We show that we can smoothly tune the resonance frequencies of our bilayer resonators with mechanical strain applied via a backgate voltage. We measure quality factors up to 4000. We briefly discuss the effects of the RF driving power on the dispersion of the mechanical resonance. We aim to use these high quality mechanical resonance as a mechanical sensor of the bilayer quantum Hall phase transitions. We show initial data of a bilayer mechanical resonance as a function of magnetic field and quantum Hall phase transitions.

  1. Testing of the GROMOS Force-Field Parameter Set 54A8: Structural Properties of Electrolyte Solutions, Lipid Bilayers, and Proteins.

    PubMed

    Reif, Maria M; Winger, Moritz; Oostenbrink, Chris

    2013-02-12

    The GROMOS 54A8 force field [Reif et al. J. Chem. Theory Comput.2012, 8, 3705-3723] is the first of its kind to contain nonbonded parameters for charged amino acid side chains that are derived in a rigorously thermodynamic fashion, namely a calibration against single-ion hydration free energies. Considering charged moieties in solution, the most decisive signature of the GROMOS 54A8 force field in comparison to its predecessor 54A7 can probably be found in the thermodynamic equilibrium between salt-bridged ion pair formation and hydration. Possible shifts in this equilibrium might crucially affect the properties of electrolyte solutions or/and the stability of (bio)molecules. It is therefore important to investigate the consequences of the altered description of charged oligoatomic species in the GROMOS 54A8 force field. The present study focuses on examining the ability of the GROMOS 54A8 force field to accurately model the structural properties of electrolyte solutions, lipid bilayers, and proteins. It is found that (i) aqueous electrolytes involving oligoatomic species (sodium acetate, methylammonium chloride, guanidinium chloride) reproduce experimental salt activity derivatives for concentrations up to 1.0 m (1.0-molal) very well, and good agreement between simulated and experimental data is also reached for sodium acetate and methylammonium chloride at 2.0 m concentration, while not even qualitative agreement is found for sodium chloride throughout the whole range of examined concentrations, indicating a failure of the GROMOS 54A7 and 54A8 force-field parameter sets to correctly account for the balance between ion-ion and ion-water binding propensities of sodium and chloride ions; (ii) the GROMOS 54A8 force field reproduces the liquid crystalline-like phase of a hydrated DPPC bilayer at a pressure of 1 bar and a temperature of 323 K, the area per lipid being in agreement with experimental data, whereas other structural properties (volume per lipid, bilayer

  2. Testing of the GROMOS Force-Field Parameter Set 54A8: Structural Properties of Electrolyte Solutions, Lipid Bilayers, and Proteins

    PubMed Central

    2013-01-01

    The GROMOS 54A8 force field [Reif et al. J. Chem. Theory Comput.2012, 8, 3705–3723] is the first of its kind to contain nonbonded parameters for charged amino acid side chains that are derived in a rigorously thermodynamic fashion, namely a calibration against single-ion hydration free energies. Considering charged moieties in solution, the most decisive signature of the GROMOS 54A8 force field in comparison to its predecessor 54A7 can probably be found in the thermodynamic equilibrium between salt-bridged ion pair formation and hydration. Possible shifts in this equilibrium might crucially affect the properties of electrolyte solutions or/and the stability of (bio)molecules. It is therefore important to investigate the consequences of the altered description of charged oligoatomic species in the GROMOS 54A8 force field. The present study focuses on examining the ability of the GROMOS 54A8 force field to accurately model the structural properties of electrolyte solutions, lipid bilayers, and proteins. It is found that (i) aqueous electrolytes involving oligoatomic species (sodium acetate, methylammonium chloride, guanidinium chloride) reproduce experimental salt activity derivatives for concentrations up to 1.0 m (1.0-molal) very well, and good agreement between simulated and experimental data is also reached for sodium acetate and methylammonium chloride at 2.0 m concentration, while not even qualitative agreement is found for sodium chloride throughout the whole range of examined concentrations, indicating a failure of the GROMOS 54A7 and 54A8 force-field parameter sets to correctly account for the balance between ion–ion and ion–water binding propensities of sodium and chloride ions; (ii) the GROMOS 54A8 force field reproduces the liquid crystalline-like phase of a hydrated DPPC bilayer at a pressure of 1 bar and a temperature of 323 K, the area per lipid being in agreement with experimental data, whereas other structural properties (volume per lipid

  3. Structural cooling fluid tube for supporting a turbine component and supplying cooling fluid

    SciTech Connect

    Charron, Richard; Pierce, Daniel

    2015-02-24

    A shaft cover support for a gas turbine engine is disclosed. The shaft cover support not only provides enhanced support to a shaft cover of the gas turbine engine, but also includes a cooling fluid chamber for passing fluids from a rotor air cooling supply conduit to an inner ring cooling manifold. As such, the shaft cover support accomplishes in a single component what was only partially accomplished in two components in conventional configurations. The shaft cover support may also provide additional stiffness and reduce interference of the flow from the compressor. In addition, the shaft cover support accommodates a transition section extending between compressor and turbine sections of the engine. The shaft cover support has a radially extending region that is offset from the inlet and outlet that enables the shaft cover support to surround the transition, thereby reducing the overall length of this section of the engine.

  4. Phase separation and emergent structures in an active nematic fluid

    PubMed Central

    Putzig, Elias; Baskaran, Aparna

    2015-01-01

    We consider a phenomenological continuum theory for an active nematic fluid and show that there exists a universal, model independent instability which renders the homogeneous nematic state unstable to order fluctuations. Using numerical and analytic tools we show that, in the vicinity of a critical point, this instability leads to a phase separated state in which the ordered regions form bands in which the direction of nematic order is perpendicular to the direction of density gradient. We argue that the underlying mechanism that leads to this phase separation is a universal feature of active fluids of different symmetries. PMID:25375491

  5. Fabrication of bilayer tetrathiafulvalene integrated surface covalent organic frameworks.

    PubMed

    Dong, Wei-Long; Li, Shu-Ying; Yue, Jie-Yu; Wang, Cheng; Wang, Dong; Wan, Li-Jun

    2016-06-29

    A bilayer covalent organic framework (COF) of TTF-based building blocks was obtained by imine reaction between tetrathiafulvalene tetraaldehyde (4ATTF) and p-phenylenediamine (PPDA). Direct evidence for the eclipsed stacking of bilayer structure via π-π interaction between TTF units is provided by high resolution scanning tunneling microscopy. PMID:27314983

  6. Bicontinuous Fluid Structure with Low Cohesive Energy: Molecular Basis for Exceptionally Low Interfacial Tension of Complex Coacervate Fluids.

    PubMed

    Huang, Kuo-Ying; Yoo, Hee Young; Jho, YongSeok; Han, Songi; Hwang, Dong Soo

    2016-05-24

    An exceptionally low interfacial tension of a dense fluid of concentrated polyelectrolyte complexes, phase-separated from a biphasic fluid known as complex coacervates, represents a unique and highly sought-after materials property that inspires novel applications from superior coating to wet adhesion. Despite extensive studies and broad interest, the molecular and structural bases for the unique properties of complex coacervates are unclear. Here, a microphase-separated complex coacervate fluid generated by mixing a recombinant mussel foot protein-1 (mfp-1) as the polycation and hyaluronic acid (HA) as the polyanion at stoichiometric ratios was macroscopically phase-separated into a dense complex coacervate and a dilute supernatant phase to enable separate characterization of the two fluid phases. Surprisingly, despite up to 4 orders of magnitude differing density of the polyelectrolytes, the diffusivity of water in these two phases was found to be indistinguishable. The presence of unbound, bulk-like, water in the dense fluid can be reconciled with a water population that is only weakly perturbed by the polyelectrolyte interface and network. This hypothesis was experimentally validated by cryo-TEM of the macroscopically phase-separated dense complex coacervate phase that was found to be a bicontinuous and biphasic nanostructured network, in which one of the phases was confirmed by staining techniques to be water and the other polyelectrolyte complexes. We conclude that a weak cohesive energy between water-water and water-polyelectrolytes manifests itself in a bicontinuous network, and is responsible for the exceptionally low interfacial energy of this complex fluid phase with respect to virtually any surface within an aqueous medium. PMID:27152954

  7. 3D Fluid-Structure Modeling of a Monofin

    NASA Astrophysics Data System (ADS)

    Monier, L.; Razafimahery, F.; Rakotomanana, L.

    2010-10-01

    The purpose of this paper is to develop a numerical modelisation for the behaviour of a monofin. We have developped a fluid struture model simulating the movement of a fin in a swimming pool. We first present the geometry and the equations and then proceed to different numerical experiments in order to validate the model.

  8. Stability of Numerical Interface Conditions for Fluid/Structure Interaction

    SciTech Connect

    Banks, J W; Sjogreen, B

    2009-08-13

    In multi physics computations, where a compressible fluid is coupled with a linearly elastic solid, it is standard to enforce continuity of the normal velocities and of the normal stresses at the interface between the fluid and the solid. In a numerical scheme, there are many ways that the velocity- and stress-continuity can be enforced in the discrete approximation. This paper performs a normal mode analysis to investigate the stability of different numerical interface conditions for a model problem approximated by upwind type of finite difference schemes. The analysis shows that depending on the ratio of densities between the solid and the fluid, some numerical interface conditions are stable up to the maximal CFL-limit, while other numerical interface conditions suffer from a severe reduction of the stable CFL-limit. The paper also presents a new interface condition, obtained as a simplified charcteristic boundary condition, that is proved to not suffer from any reduction of the stable CFL-limit. Numerical experiments in one space dimension show that the new interface condition is stable also for computations with the non-linear Euler equations of compressible fluid flow coupled with a linearly elastic solid.

  9. Bilayers coating on titanium surface: the impact on the hydroxyapatite initiation.

    PubMed

    Arnould, Christelle; Denayer, Jessica; Planckaert, Michael; Delhalle, Joseph; Mekhalif, Zineb

    2010-01-01

    Most of the actual orthopaedic devices, widely made of titanium and its alloys, present different weaknesses like ions release and risks of loosening over a long period. To solve such problems, new developments in surface modification are crucial. This work is an extension of our recent effort on the development and improvement of a multifunctional inorganic/organic bilayers coating. A thin tantalum oxide layer is formed by sol-gel synthesis followed by the modification with organophosphonic acids of the tantalum oxide layer. We focus in particular on the effect of the bilayers coating on corrosion resistance and hydroxyapatite growth rate by immersion in a simulated body fluid solution. It is also highlighted that the structure of the organophosphonic acid is of major importance on the osteoinduction character of the material. PMID:19822324

  10. Fluid-structure interaction of two bodies in an inviscid fluid

    NASA Astrophysics Data System (ADS)

    Tchieu, A. A.; Crowdy, D.; Leonard, A.

    2010-10-01

    The interaction of two arbitrary bodies immersed in a two-dimensional inviscid fluid is investigated. Given the linear and angular velocities of the bodies, the solution of the potential flow problem with zero circulation around both bodies is reduced to the determination of a suitable Laurent series in a conformally mapped domain that satisfies the boundary conditions. The potential flow solution is then used to determine the force and moment acting on each body by using generalized Blasius formulas. The current formulation is applied to two examples. First, the case of two rigid circular cylinders interacting in an unbounded domain is investigated. The forces on two cylinders with prescribed motion (forced-forced) is determined and compared to previous results for validation purposes. We then study the response of a single "free" cylinder due to the prescribed motion of the other cylinder (forced-free). This forced-free situation is used to justify the hydrodynamic benefits of drafting in aquatic locomotion. In the case of two neutrally buoyant circular cylinders, the aft cylinder is capable of attaining a substantial propulsive force that is the same order of magnitude of its inertial forces. Additionally, the coupled interaction of two cylinders given an arbitrary initial condition (free-free) is studied to show the differences of perfect collisions with and without the presence of an inviscid fluid. For a certain range of collision parameters, the fluid acts to deflect the cylinder paths just enough before the collision to drastically affect the long time trajectories of the bodies. In the second example, the flapping of two plates is explored. It is seen that the interactions between each plate can cause a net force and torque at certain instants in time, but for idealized sinusoidal motions in irrotational potential flow, there is no net force and torque acting at the system center.

  11. Structural evolution and membrane interaction of the 40-residue β amyloid peptides: differences in the initial proximity between peptides and the membrane bilayer studied by solid-state nuclear magnetic resonance spectroscopy.

    PubMed

    Qiang, Wei; Akinlolu, Rumonat D; Nam, Mimi; Shu, Nicolas

    2014-12-01

    Interactions between the β amyloid (Aβ) peptides and cellular membranes have severe consequences such as neuronal cell disruption and therefore may play important roles in Alzheimer's disease. Understanding the structural basis behind such interactions, however, is hindered by the complexity of the Aβ-membrane systems. In particular, because the Aβ peptides are partially incorporated in the membrane bilayer after enzymatic cleavage, there are multiple possibilities in terms of the initial proximity between the peptides and membranes. Structural studies using in vitro model systems with either externally added or preincorporated Aβ in membrane bilayers resulted in distinct evolution pathways. Previous work has shown that the externally added Aβ formed long and mature filaments, while preincorporated Aβ generated short and curvy fibrils. In this study, we perform detailed characterizations on the structural evolution and membrane interaction for these two pathways, using a combination of solid-state nuclear magnetic resonance spectroscopy and other techniques. For the externally added Aβ, we determined the residue-specific structural evolution during the fibrillation process. While the entire fibrillation process for the externally added Aβ was slow, the preincorporated Aβ generated Aβ-lipid complexes rapidly. Specific interactions between the lipids and peptides were observed, suggesting the colocalization of lipids and peptides within the complex. Formation of such a complex induced molecular-level changes in the lipid bilayer, which may serve as a possible mechanism of membrane disruption. PMID:25397729

  12. In situ Raman spectroscopic investigation of the structure of subduction-zone fluids

    USGS Publications Warehouse

    Mibe, Kenji; Chou, I.-Ming; Bassett, William A.

    2008-01-01

    In situ Raman spectra of synthetic subduction-zone fluids (KAlSi3O8-H2O system) were measured to 900?? and 2.3 GPa using a hydrothermal diamond-anvil cell. The structures of aqueous fluid and hydrous melt become closer when conditions approach the second critical endpoint. Almost no three-dimensional network was observed in the supercritical fluid above 2 GPa although a large amount of silicate component is dissolved, suggesting that the physical and chemical properties of these phases change drastically at around the second critical endpoint. Our experimental results indicate that the fluids released from a subducting slab change from aqueous fluid to supercritical fluid with increasing depth under the volcanic arcs. Copyright 2008 by the American Geophysical Union.

  13. Modelling of fluid-structure interaction with multiphase viscous flows using an immersed-body method

    NASA Astrophysics Data System (ADS)

    Yang, P.; Xiang, J.; Fang, F.; Pavlidis, D.; Latham, J.-P.; Pain, C. C.

    2016-09-01

    An immersed-body method is developed here to model fluid-structure interaction for multiphase viscous flows. It does this by coupling a finite element multiphase fluid model and a combined finite-discrete element solid model. A coupling term containing the fluid stresses is introduced within a thin shell mesh surrounding the solid surface. The thin shell mesh acts as a numerical delta function in order to help apply the solid-fluid boundary conditions. When used with an advanced interface capturing method, the immersed-body method has the capability to solve problems with fluid-solid interfaces in the presence of multiphase fluid-fluid interfaces. Importantly, the solid-fluid coupling terms are treated implicitly to enable larger time steps to be used. This two-way coupling method has been validated by three numerical test cases: a free falling cylinder in a fluid at rest, elastic membrane and a collapsing column of water moving an initially stationary solid square. A fourth simulation example is of a water-air interface with a floating solid square being moved around by complex hydrodynamic flows including wave breaking. The results show that the immersed-body method is an effective approach for two-way solid-fluid coupling in multiphase viscous flows.

  14. Nonlinear dynamics of fluid-structure systems. Annual technical report

    SciTech Connect

    Moon, F.C.; Muntean, G.

    1994-01-01

    We are investigating the nonlinear dynamics of a row of cylindrical tubes excited by the cross flow of fluid. Both experimental and analytical/numerical studies have been conducted. The goal of this research is to look for low dimensional dynamic models in flow- induced vibrations using modern methods of dynamical systems and chaos theory. The experimental study uses a 25 cm {times} 25 cm wind tunnel with flow velocity in the range of 15 m/sec. The use of a wind tunnel to explore dynamic phenomenon compliments the work of Chen at Argonne National Laboratory who also is conducting experiments with a water tunnel. The principal nonlinearities studies are impact constraints due to gaps in the cylinder supports and nonlinear fluid forces.

  15. The influence of oscillating electromagnetic fields on membrane structure and function: Synthetic liposome and natural membrane bilayer systems with direct application to the controlled delivery of chemical agents

    SciTech Connect

    Liburdy, R.P.; de Manincor, D.; Fingado, B.

    1989-09-01

    Investigations have been conducted to determine if an imposed electromagnetic field can influence membrane transport, and ion and drug permeability in both synthetic and natural cell membrane systems. Microwave fields enhance accumulation of sodium in the lymphocyte and induce protein shedding at Tc. Microwaves also trigger membrane permeability of liposome systems under specific field exposure conditions. Sensitivity varies in a defined way in bilayers displaying a membrane structural phase transition temperature, Tc; maximal release was observed at or near Tc. Significantly, liposome systems without a membrane phase transition were also found to experience permeability increases but, in contrast, this response was temperature independent. The above results indicate that field-enhanced drug release occurs in liposome vesicles that possess a Tc as well as non-Tc liposomes. Additional studies extend non-Tc liposome responses to the in vivo case in which microwaves trigger Gentamicin release from a liposome depot'' placed subcutaneously in the rat hind leg. In addition, evidence is provided that cell surface sequestered liposomes can be triggered by microwave fields to release drugs directly into target cells. 24 refs., 6 figs.

  16. The dispersion in accumulation at InGaAs-based metal/oxide/semiconductor gate stacks with a bi-layered dielectric structure

    NASA Astrophysics Data System (ADS)

    Krylov, Igor; Ritter, Dan; Eizenberg, Moshe

    2015-08-01

    InGaAs gate stacks comprising the moderate dielectric constant (k) Al2O3 have a significantly lower dispersion in accumulation in comparison to stacks with the high-k HfO2 of the same physical thickness. As a result, a HfO2/Al2O3 bi-layer structure seems attractive in terms of both high effective dielectric constant and low dispersion in accumulation. The influence of Al2O3 thickness on the dispersion was investigated in metal/HfO2/Al2O3/InGaAs gate stacks with a fixed overall dielectric thickness. An effective suppression of the dispersion with the increase of the Al2O3 thickness was observed. However, the Al2O3 thickness required for passivation of the dispersion in accumulation was significantly higher in comparison to both the border traps related tunneling distance in Al2O3 and the minimal thickness required for the Al2O3/InGaAs band offset stabilization. The phenomenon can be explained by the lower dielectric constant of Al2O3 film (compared to the subsequently deposited HfO2 layer), where Al2O3 dielectric constant dependence on the film thickness enhances the dispersion intensity. As a result, the guidelines for the passivation layer engineering are: maximization of both majority carriers band offsets and of the dielectric constant of the passivation layer.

  17. Dependence of inverse-spin Hall effect and spin-rectified voltage on tantalum thickness in Ta/CoFeB bilayer structure

    SciTech Connect

    Kim, Sang-Il; Seo, Min-Su; Park, Seung-Young; Kim, Dong-Jun; Park, Byong-Guk

    2015-01-19

    Ta-layer thickness (t{sub Ta}) dependence of the measured DC voltage V from the inverse-spin Hall effect (ISHE) in Ta/CoFeB bilayer structure is experimentally investigated using the ferromagnetic resonance in the TE{sub 011} resonant cavity. The ISHE signals excluding the spin-rectified effect (SRE) were separated from the fitted curve of V against t{sub Ta}. For t{sub Ta} ≈ λ{sub Ta} (Ta-spin diffusion length = 2.7 nm), the deviation in ISHE voltage V{sub ISH} between the experimental and theoretical values is significantly increased because of the large SRE contribution, which also results in a large deviation in the spin Hall angle θ{sub SH} (from 10% to 40%). However, when t{sub Ta} ≫ λ{sub Ta}, the V{sub ISH} values are consistent with theoretical values because the SRE terms become negligible, which subsequently improves the accuracy of the obtained θ{sub SH} within 4% deviation. The results will provide an outline for an accurate estimation of the θ{sub SH} for materials with small λ value, which would be useful for utilizing the spin Hall effect in a 3-terminal spintronic devices in which magnetization can be controlled by in-plane current.

  18. Structure of single-supported DMPC lipid bilayer membranes as a function of hydration level studied by neutron reflectivity and Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Miskowiec, A.; Schnase, P.; Bai, M.; Taub, H.; Hansen, F. Y.; Dubey, M.; Singh, S.; Majewski, J.

    2012-02-01

    We have recently been investigating the diffusion of water on single-supported DMPC lipid bilayer membranes at different levels of hydration, using high-resolution quasielastic neutron scattering (QNS). To aid in the interpretation of these QNS studies, we have conducted neutron reflectivity (NR) measurements on SPEAR at LANSCE to characterize the structure of similarly prepared samples. Protonated DMPC membranes were deposited onto SiO2-coated Si(100) substrates and characterized by Atomic Force Microscopy (AFM) at different levels of hydration. We find reasonable agreement between the membrane thickness determined by NR and AFM at room temperature. We also find consistency between the scattering length density (SLD) profile in the vicinity of the upper leaflet of the supported DMPC membrane and that found in a molecular dynamics simulation of a freestanding membrane at 303 K. However, the fit to the reflectivity curve can be improved by modifying the SLD profile near the leaflet closest to the SiO2 surface.

  19. A vorticity based approach to handle the fluid-structure interaction problems

    NASA Astrophysics Data System (ADS)

    Farahbakhsh, Iman; Ghassemi, Hassan; Sabetghadam, Fereidoun

    2016-02-01

    A vorticity based approach for the numerical solution of the fluid-structure interaction problems is introduced in which the fluid and structure(s) can be viewed as a continuum. Retrieving the vorticity field and recalculating a solenoidal velocity field, specially at the fluid-structure interface, are the kernel of the proposed algorithm. In the suggested method, a variety of constitutive equations as a function of left Cauchy-Green deformation tensor can be applied for modeling the structure domain. A nonlinear Mooney-Rivlin and Saint Venant-Kirchhoff model are expressed in terms of the left Cauchy-Green deformation tensor and the presented method is able to model the behavior of a visco-hyperelastic structure in the incompressible flow. Some numerical experiments, with considering the neo-Hookean model for structure domain, are executed and the results are validated via the available results from literature.

  20. Structure and freezing of a fluid of long elongated molecules

    NASA Astrophysics Data System (ADS)

    Mishra, Pankaj; Ram, Jokhan; Singh, Yashwant

    2004-03-01

    The pair correlation functions of a fluid of long elongated molecules interacting via the Gay-Berne pair potential are calculated using the Percus-Yevick integral equation theory. Numerical accuracy has been examined by considering a large number of spherical harmonic coefficients for each orientation-dependent functions for a system of molecules having a length-to-breadth ratio equal to 4.4 at different densities and temperatures. The pair correlation functions of the isotropic fluid found from the Percus-Yevick theory have been used in the density-functional theory to locate the isotropic-nematic, isotropic-smectic A and nematic-smectic A transitions. It is found that at low temperatures the fluid freezes directly into the smectic A phase on increasing the density. The nematic phase is found to stabilize in between the isotropic and smectic A phases only at high temperatures and high densities. The calculated phase diagram is in good qualitative agreement with computer simulation results.

  1. Embedded Interface with Discontinuous Lagrange Multipliers for Fluid-Structure Interaction Analysis

    NASA Astrophysics Data System (ADS)

    Gomes, H. C.; Pimenta, P. M.

    2015-03-01

    This work addresses some issues in the embedded interface method for the conjoined interface between fluid and structure domains in two-dimensional Fluid-Structure Interaction (FSI) coupled problems. Our approach uses Lagrange multipliers to enforce the kinematic condition along the interface between the non-matching overlapping meshes of the structural and fluid fields in an alternative to the usual Arbitrary Lagrangian Eulerian (ALE) approaches. The main idea of our work is to discretize the embedded interface independently of the fluid and solid mesh, using discontinuous interpolating functions. The purpose of this is to avoid numerical instabilities and to simplify the implementation. In order to illustrate the method's applicability, steady and unsteady simulations of incompressible viscous flow with a moving interface as well as FSI problems involving large structural displacements were performed.

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

    NASA Astrophysics Data System (ADS)

    Banks, J. W.; Henshaw, W. D.; Kapila, A. K.; Schwendeman, D. W.

    2016-01-01

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

  3. Image enhancement and segmentation of fluid-filled structures in 3D ultrasound images

    NASA Astrophysics Data System (ADS)

    Chalana, Vikram; Dudycha, Stephen; McMorrow, Gerald

    2003-05-01

    Segmentation of fluid-filled structures, such as the urinary bladder, from three-dimensional ultrasound images is necessary for measuring their volume. This paper describes a system for image enhancement, segmentation and volume measurement of fluid-filled structures on 3D ultrasound images. The system was applied for the measurement of urinary bladder volume. Results show an average error of less than 10% in the estimation of the total bladder volume.

  4. Implementation of Interaction Algorithm to Non-Matching Discrete Interfaces Between Structure and Fluid Mesh

    NASA Technical Reports Server (NTRS)

    Chen, Shu-Po

    1999-01-01

    This paper presents software for solving the non-conforming fluid structure interfaces in aeroelastic simulation. It reviews the algorithm of interpolation and integration, highlights the flexibility and the user-friendly feature that allows the user to select the existing structure and fluid package, like NASTRAN and CLF3D, to perform the simulation. The presented software is validated by computing the High Speed Civil Transport model.

  5. Manipulation of fluids in three-dimensional porous photonic structures with patterned surface properties

    DOEpatents

    Aizenberg, Joanna; Burgess, Ian B.; Mishchenko, Lidiya; Hatton, Benjamin; Loncar, Marko

    2016-03-08

    A three-dimensional porous photonic structure, whose internal pore surfaces can be provided with desired surface properties in a spatially selective manner with arbitrary patterns, and methods for making the same are described. When exposed to a fluid (e.g., via immersion or wicking), the fluid can selectively penetrate the regions of the structure with compatible surface properties. Broad applications, for example in security, encryption and document authentication, as well as in areas such as simple microfluidics and diagnostics, are anticipated.

  6. Spontaneous curvature of bilayer membranes from molecular simulations: Asymmetric lipid densities and asymmetric adsorption

    NASA Astrophysics Data System (ADS)

    RóŻycki, Bartosz; Lipowsky, Reinhard

    2015-02-01

    Biomimetic and biological membranes consist of molecular bilayers with two leaflets which are typically exposed to different aqueous environments and may differ in their molecular density or composition. Because of these asymmetries, the membranes prefer to curve in a certain manner as quantitatively described by their spontaneous curvature. Here, we study such asymmetric membranes via coarse-grained molecular dynamics simulations. We consider two mechanisms for the generation of spontaneous curvature: (i) different lipid densities within the two leaflets and (ii) leaflets exposed to different concentrations of adsorbing particles. We focus on membranes that experience no mechanical tension and describe two methods to compute the spontaneous curvature. The first method is based on the detailed structure of the bilayer's stress profile which can hardly be measured experimentally. The other method starts from the intuitive view that the bilayer represents a thin fluid film bounded by two interfaces and reduces the complexity of the stress profile to a few membrane parameters that can be measured experimentally. For the case of asymmetric adsorption, we introduce a simulation protocol based on two bilayers separated by two aqueous compartments with different adsorbate concentrations. The adsorption of small particles with a size below 1 nm is shown to generate large spontaneous curvatures up to about 1/(24 nm). Our computational approach is quite general: it can be applied to any molecular model of bilayer membranes and can be extended to other mechanisms for the generation of spontaneous curvatures as provided, e.g., by asymmetric lipid composition or depletion layers of solute molecules.

  7. Fluid flow structure around the mixer in a reactor with mechanical mixing

    NASA Astrophysics Data System (ADS)

    Lecheva, A.; Zheleva, I.

    2015-10-01

    Fluid flow structure around the mixer in a cylindrical reactor with mechanical mixing is studied and numerical results are presented in this article. The model area is complex because of the presence of convex corners of the mixer in the fluid flow. Proper boundary conditions for the vorticity calculated on the base of the stream function values near solid boundaries of the examined area are presented. The boundary value problem of motion of swirling incompressible viscous fluid in a vertical tank reactor with a mixer is solved numerically. The calculations are made by a computer code, written in MATLAB. The complex structure of the flow around the mixing disk is described and commented.

  8. Fully-Coupled Fluid/Structure Vibration Analysis Using MSC/NASTRAN

    NASA Technical Reports Server (NTRS)

    Fernholz, Christian M.; Robinson, Jay H.

    1996-01-01

    MSC/NASTRAN's performance in the solution of fully-coupled fluid/structure problems is evaluated. NASTRAN is used to perform normal modes (SOL 103) and forced-response analyses (SOL 108, 111) on cylindrical and cubic fluid/structure models. Bulk data file cards unique to the specification of a fluid element are discussed and analytic partially-coupled solutions are derived for each type of problem. These solutions are used to evaluate NASTRAN's solutions for accuracy. Appendices to this work include NASTRAN data presented in fringe plot form, FORTRAN source code listings written in support of this work, and NASTRAN data file usage requirements for each analysis.

  9. Fluid flow structure around the mixer in a reactor with mechanical mixing

    SciTech Connect

    Lecheva, A.; Zheleva, I.

    2015-10-28

    Fluid flow structure around the mixer in a cylindrical reactor with mechanical mixing is studied and numerical results are presented in this article. The model area is complex because of the presence of convex corners of the mixer in the fluid flow. Proper boundary conditions for the vorticity calculated on the base of the stream function values near solid boundaries of the examined area are presented. The boundary value problem of motion of swirling incompressible viscous fluid in a vertical tank reactor with a mixer is solved numerically. The calculations are made by a computer code, written in MATLAB. The complex structure of the flow around the mixing disk is described and commented.

  10. Development of an integrated BEM approach for hot fluid structure interaction: BEST-FSI: Boundary Element Solution Technique for Fluid Structure Interaction

    NASA Technical Reports Server (NTRS)

    Dargush, G. F.; Banerjee, P. K.; Shi, Y.

    1992-01-01

    As part of the continuing effort at NASA LeRC to improve both the durability and reliability of hot section Earth-to-orbit engine components, significant enhancements must be made in existing finite element and finite difference methods, and advanced techniques, such as the boundary element method (BEM), must be explored. The BEM was chosen as the basic analysis tool because the critical variables (temperature, flux, displacement, and traction) can be very precisely determined with a boundary-based discretization scheme. Additionally, model preparation is considerably simplified compared to the more familiar domain-based methods. Furthermore, the hyperbolic character of high speed flow is captured through the use of an analytical fundamental solution, eliminating the dependence of the solution on the discretization pattern. The price that must be paid in order to realize these advantages is that any BEM formulation requires a considerable amount of analytical work, which is typically absent in the other numerical methods. All of the research accomplishments of a multi-year program aimed toward the development of a boundary element formulation for the study of hot fluid-structure interaction in Earth-to-orbit engine hot section components are detailed. Most of the effort was directed toward the examination of fluid flow, since BEM's for fluids are at a much less developed state. However, significant strides were made, not only in the analysis of thermoviscous fluids, but also in the solution of the fluid-structure interaction problem.

  11. Control of the active site structure of giant bilayer hemoglobin from the Annelid Eisenia foetida using hierarchic assemblies

    SciTech Connect

    Girasole, Marco; Arcovito, Alessandro; Marconi, Augusta; Davoli, Camilla; Congiu-Castellano, Agostina; Bellelli, Andrea; Amiconi, Gino

    2005-12-05

    The active site structure of the oxygenated derivative of the main subassemblies (whole protein, dodecamers, and trimers) of the giant haemoglobin from Eisenia foetida has been characterized by x-ray absorption near edge structure spectroscopy. The data revealed a remarkable effect of the hierarchic assemblies on the active site of the subunit. Specifically, the whole protein has the same site structure of the dodecamer, while a sharp conformational transition occurs when the dodecamer is disassembled into trimers (and monomers) revealing that constraints due to the protein matrix determine the active site geometry and, consequently, the protein function in these large complexes.

  12. Structural stability of a 1D compressible viscoelastic fluid model

    NASA Astrophysics Data System (ADS)

    Huo, Xiaokai; Yong, Wen-An

    2016-07-01

    This paper is concerned with a compressible viscoelastic fluid model proposed by Öttinger. Although the model has a convex entropy, the Hessian matrix of the entropy does not symmetrize the system of first-order partial differential equations due to the non-conservative terms in the constitutive equation. We show that the corresponding 1D model is symmetrizable hyperbolic and dissipative and satisfies the Kawashima condition. Based on these, we prove the global existence of smooth solutions near equilibrium and justify the compatibility of the model with the Navier-Stokes equations.

  13. Bilayer graphene quantum dot defined by topgates

    SciTech Connect

    Müller, André; Kaestner, Bernd; Hohls, Frank; Weimann, Thomas; Pierz, Klaus; Schumacher, Hans W.

    2014-06-21

    We investigate the application of nanoscale topgates on exfoliated bilayer graphene to define quantum dot devices. At temperatures below 500 mK, the conductance underneath the grounded gates is suppressed, which we attribute to nearest neighbour hopping and strain-induced piezoelectric fields. The gate-layout can thus be used to define resistive regions by tuning into the corresponding temperature range. We use this method to define a quantum dot structure in bilayer graphene showing Coulomb blockade oscillations consistent with the gate layout.

  14. Supported lipid bilayer/carbon nanotube hybrids

    NASA Astrophysics Data System (ADS)

    Zhou, Xinjian; Moran-Mirabal, Jose M.; Craighead, Harold G.; McEuen, Paul L.

    2007-03-01

    Carbon nanotube transistors combine molecular-scale dimensions with excellent electronic properties, offering unique opportunities for chemical and biological sensing. Here, we form supported lipid bilayers over single-walled carbon nanotube transistors. We first study the physical properties of the nanotube/supported lipid bilayer structure using fluorescence techniques. Whereas lipid molecules can diffuse freely across the nanotube, a membrane-bound protein (tetanus toxin) sees the nanotube as a barrier. Moreover, the size of the barrier depends on the diameter of the nanotube-with larger nanotubes presenting bigger obstacles to diffusion. We then demonstrate detection of protein binding (streptavidin) to the supported lipid bilayer using the nanotube transistor as a charge sensor. This system can be used as a platform to examine the interactions of single molecules with carbon nanotubes and has many potential applications for the study of molecular recognition and other biological processes occurring at cell membranes.

  15. Design of Asymmetric Peptide Bilayer Membranes.

    PubMed

    Li, Sha; Mehta, Anil K; Sidorov, Anton N; Orlando, Thomas M; Jiang, Zhigang; Anthony, Neil R; Lynn, David G

    2016-03-16

    Energetic insights emerging from the structural characterization of peptide cross-β assemblies have enabled the design and construction of robust asymmetric bilayer peptide membranes. Two peptides differing only in their N-terminal residue, phosphotyrosine vs lysine, coassemble as stacks of antiparallel β-sheets with precisely patterned charged lattices stabilizing the bilayer leaflet interface. Either homogeneous or mixed leaflet composition is possible, and both create nanotubes with dense negative external and positive internal solvent exposed surfaces. Cross-seeding peptide solutions with a preassembled peptide nanotube seed leads to domains of different leaflet architecture within single nanotubes. Architectural control over these cross-β assemblies, both across the bilayer membrane and along the nanotube length, provides access to highly ordered asymmetric membranes for the further construction of functional mesoscale assemblies. PMID:26942690

  16. Structuralization of Magnetic Nanoparticles Induced by Laser Heating in Magnetic Fluids

    NASA Astrophysics Data System (ADS)

    Kopčanský, P.; Timko, M.; Tomčo, L.; Koneracká, M.; Štelina, J.; Musil, C.

    2010-01-01

    The structuralization of magnetic particles in magnetic fluids due to the thermodiffusion induced by laser light illumination was experimentally observed in two types of magnetic fluids: one based on a mineral oil with magnetite particles covered by a monolayer of oleic acid as a surfactant and the other a kerosene-based magnetic fluid sterically stabilized by a double layer consisting of oleic acid and dodecylbenzenesulphonic acid (DBS). Forced Rayleigh scattering (FRS) showed different behaviors of magnetic particle structuralization in the observed magnetic fluids. While for the case of mineral oil-based magnetic fluids, there was observed a positive thermodiffusion ( S > 0), an indication of negative thermodiffusion ( S < 0) was observed in magnetic fluids based on kerosene. This was also confirmed by the time-dependent decay of a grating of magnetic particles. Numerical simulation of aggregation for the case of negative thermodiffusion was confirmed by the observed aggregation after laser illumination in kerosene-based magnetic fluids and enabled an estimated value of the negative Soret constant in the magnetic fluid studied ( S ≈ -10-2 K -1).

  17. Single-step formation of ZnO/ZnWO(x) bilayer structure via interfacial engineering for high performance and low energy consumption resistive memory with controllable high resistance states.

    PubMed

    Lin, Shih-Ming; Huang, Jian-Shiou; Chang, Wen-Chih; Hou, Te-Chien; Huang, Hsin-Wei; Huang, Chi-Hsin; Lin, Su-Jien; Chueh, Yu-Lun

    2013-08-28

    A spontaneously formed ZnO/ZnWOx bilayer resistive memory via an interfacial engineering by one-step sputtering process with controllable high resistance states was demonstrated. The detailed formation mechanism and microstructure of the ZnWOx layer was explored by X-ray photoemission spectroscopy (XPS) and transmission electron microscope in detail. The reduced trapping depths from 0.46 to 0.29 eV were found after formation of ZnWOx layer, resulting in an asymmetric I-V behavior. In particular, the reduction of compliance current significantly reduces the switching current to reach the stable operation of device, enabling less energy consumption. Furthermore, we demonstrated an excellent performance of the complementary resistive switching (CRS) based on the ZnO/ZnWOx bilayer structure with DC endurance >200 cycles for a possible application in three-dimensional multilayer stacking. PMID:23876031

  18. Strongly coupled partitioned approach for fluid structure interaction in free surface flows

    NASA Astrophysics Data System (ADS)

    Facci, Andrea Luigi; Ubertini, Stefano

    2016-06-01

    In this paper we describe and validate a methodology for the numerical simulation of the fluid structure interaction in free surface flows. Specifically, this study concentrates on the vertical impact of a rigid body on the water surface, (i.e. on the hull slamming problem). The fluid flow is modeled through the volume of fluid methodology, and the structure dynamics is described by the Newton's second law. An iterative algorithm guarantees the tight coupling between the fluid and solid solvers, allowing the simulations of lightweight (i.e. buoyant) structures. The methodology is validated comparing numerical results to experimental data on the free fall of different rigid wedges. The correspondence between numerical results and independent experimental findings from literature evidences the reliability and the accuracy of the proposed approach.

  19. Bilayer-thickness-mediated interactions between integral membrane proteins.

    PubMed

    Kahraman, Osman; Koch, Peter D; Klug, William S; Haselwandter, Christoph A

    2016-04-01

    Hydrophobic thickness mismatch between integral membrane proteins and the surrounding lipid bilayer can produce lipid bilayer thickness deformations. Experiment and theory have shown that protein-induced lipid bilayer thickness deformations can yield energetically favorable bilayer-mediated interactions between integral membrane proteins, and large-scale organization of integral membrane proteins into protein clusters in cell membranes. Within the continuum elasticity theory of membranes, the energy cost of protein-induced bilayer thickness deformations can be captured by considering compression and expansion of the bilayer hydrophobic core, membrane tension, and bilayer bending, resulting in biharmonic equilibrium equations describing the shape of lipid bilayers for a given set of bilayer-protein boundary conditions. Here we develop a combined analytic and numerical methodology for the solution of the equilibrium elastic equations associated with protein-induced lipid bilayer deformations. Our methodology allows accurate prediction of thickness-mediated protein interactions for arbitrary protein symmetries at arbitrary protein separations and relative orientations. We provide exact analytic solutions for cylindrical integral membrane proteins with constant and varying hydrophobic thickness, and develop perturbative analytic solutions for noncylindrical protein shapes. We complement these analytic solutions, and assess their accuracy, by developing both finite element and finite difference numerical solution schemes. We provide error estimates of our numerical solution schemes and systematically assess their convergence properties. Taken together, the work presented here puts into place an analytic and numerical framework which allows calculation of bilayer-mediated elastic interactions between integral membrane proteins for the complicated protein shapes suggested by structural biology and at the small protein separations most relevant for the crowded membrane

  20. Bilayer-thickness-mediated interactions between integral membrane proteins

    NASA Astrophysics Data System (ADS)

    Kahraman, Osman; Koch, Peter D.; Klug, William S.; Haselwandter, Christoph A.

    2016-04-01

    Hydrophobic thickness mismatch between integral membrane proteins and the surrounding lipid bilayer can produce lipid bilayer thickness deformations. Experiment and theory have shown that protein-induced lipid bilayer thickness deformations can yield energetically favorable bilayer-mediated interactions between integral membrane proteins, and large-scale organization of integral membrane proteins into protein clusters in cell membranes. Within the continuum elasticity theory of membranes, the energy cost of protein-induced bilayer thickness deformations can be captured by considering compression and expansion of the bilayer hydrophobic core, membrane tension, and bilayer bending, resulting in biharmonic equilibrium equations describing the shape of lipid bilayers for a given set of bilayer-protein boundary conditions. Here we develop a combined analytic and numerical methodology for the solution of the equilibrium elastic equations associated with protein-induced lipid bilayer deformations. Our methodology allows accurate prediction of thickness-mediated protein interactions for arbitrary protein symmetries at arbitrary protein separations and relative orientations. We provide exact analytic solutions for cylindrical integral membrane proteins with constant and varying hydrophobic thickness, and develop perturbative analytic solutions for noncylindrical protein shapes. We complement these analytic solutions, and assess their accuracy, by developing both finite element and finite difference numerical solution schemes. We provide error estimates of our numerical solution schemes and systematically assess their convergence properties. Taken together, the work presented here puts into place an analytic and numerical framework which allows calculation of bilayer-mediated elastic interactions between integral membrane proteins for the complicated protein shapes suggested by structural biology and at the small protein separations most relevant for the crowded membrane

  1. Transient Dynamic Response and Failure of Sandwich Composite Structures under Impact Loading with Fluid Structure Interaction

    NASA Astrophysics Data System (ADS)

    Kwon, Y. W.; Violette, M. A.; McCrillis, R. D.; Didoszak, J. M.

    2012-12-01

    The objective of this study is to examine the Fluid Structure Interaction (FSI) effect on transient dynamic response and failure of sandwich composite structures under impact loading. The primary sandwich composite used in this study consisted of a 6.35 mm balsa core and a multi-ply symmetrical plain weave 6 oz E-glass skin. Both clamped sandwich composite plates and beams were studied using a uniquely designed vertical drop-weight testing machine. There were three impact conditions on which these experiments focused. The first of these conditions was completely dry (or air surrounded) testing. The second condition was completely water submerged. The final condition was also a water submerged test with air support at the backside of the plates. The tests were conducted sequentially, progressing from a low to high drop height to determine the onset and spread of damage to the sandwich composite when impacted with the test machine. The study showed the FSI effect on sandwich composite structures is very critical such that impact force, strain response, and damage size are generally much greater with FSI under the same impact condition. As a result, damage initiates at much lower impact energy conditions with the effect of FSI. Neglecting to account for FSI effects on sandwich composite structures results in very non-conservative analysis and design. Additionally, it was observed that the damage location changed for sandwich composite beams with the effect of FSI.

  2. Fluid-structure effects of cloaking a submerged spherical shell.

    PubMed

    Scandrett, C L; Vieira, A M

    2013-09-01

    Backscattering from a cloaked submerged spherical shell is analyzed in the low, mid, and high frequency regimes. Complex poles of the scattered pressure amplitudes using Cauchy residue theory are evaluated in an effort to explain dominant features of the scattered pressure and how they are affected by the introduction of a cloak. The methodology used is similar to that performed by Sammelmann and Hackman [J. Acoust. Soc. Am. 85, 114-124 (1989); J. Acoust. Soc. Am. 89, 2096-2103 (1991); J. Acoust. Soc. Am. 90, 2705-2717 (1991)] in a series of papers written on scattering from an uncloaked spherical shell. In general, it is found that cloaking has the effect of diminishing the amplitude and shifting tonal backscatter responses. Extreme changes of normal and tangential fluid phase velocities at the fluid-solid interface when cloaking is employed leads to elimination of the "mid-frequency enhancement" near the coincidence frequency for even modestly effective cloaks, while reduction of the "high-frequency enhancement" resulting from the "thickness quasi-resonance" near the cut-off frequency of the symmetric (S2(B)) mode requires more effective cloaking, but can be practically eliminated by employing a cloak that creates tangential acoustic velocities in excess of the S2(B) mode phase speed near cutoff. PMID:23967924

  3. Exact coherent structures: from fluid turbulence to cardiac arrhythmias

    NASA Astrophysics Data System (ADS)

    Grigoriev, Roman; Marcotte, Christopher; Byrne, Gregory

    2014-03-01

    Ventricular fibrillation, a life threatening cardiac arrhythmia, is an example of spatiotemporally chaotic state dominated by multiple interacting spiral waves. Recent studies of weak fluid turbulence suggest that spatiotemporal chaos in general can be understood as a walk among exact unstable regular solutions (exact coherent states, ECS) of nonlinear evolution equations. Several classes of ECS are believed to play a dominant role; most typically these are equilibria and periodic orbits or relative equilibria and relative periodic orbits for systems with global continuous symmetries. Numerical methods originally developed in the context of fluid turbulence can also be applied to models of cardiac dynamics which possess translational and rotational symmetries and, indeed, allowed us to identify relative equilibria and periodic orbits describing isolated spirals with, respectively, fixed and drifting cores. In order to find regular solutions featuring multiple interacting spirals a new approach is required that takes into consideration the dynamics of slowly drifting cores associated with local, rather than global, symmetries. We describe how local symmetries can be reduced and more general types of ECS computed that dominate spiral wave chaos in models of cardiac tissue.

  4. Dynamic response of intraocular pressure and biomechanical effects of the eye considering fluid-structure interaction.

    PubMed

    Salimi, S; Park, S Simon; Freiheit, T

    2011-09-01

    The vibration characteristics of shell structures such as eyes have been shown to vary with intraocular pressure (IOP). Therefore, vibration characteristics of the eye have the potential to provide improved correlation to IOP over traditional IOP measurements. As background to examine an improved IOP correlation, this paper develops a finite element model of an eye subject to vibration. The eye is modeled as a shell structure filled with inviscid pressurized fluid in which there is no mean flow. This model solves a problem of a fluid with coupled structural interactions of a generally spherically shaped shell system. The model is verified by comparing its vibrational characteristics with an experimental modal analysis of an elastic spherical shell filled with water. The structural dynamic effects due to change in pressure of the fluid are examined. It is shown that the frequency response of this fluid-solid coupled system has a clear increase in natural frequency as the fluid pressure rises. The fluid and structure interaction is important for accurate prediction of system dynamics. This model is then extended to improve its accuracy in modeling the eye by including the effect of the lens to study corneal vibration. The effect of biomechanical parameters such as the thicknesses of different parts of the eye and eye dimensions in altering measured natural frequencies is investigated and compared to the influence of biomechanical parameters in Goldmann applanation tonometry models. The dynamic response of the eye is found to be less sensitive to biomechanical parameters than the applanation tonometry model. PMID:22010744

  5. A Finite Element Procedure for Calculating Fluid-Structure Interaction Using MSC/NASTRAN

    NASA Technical Reports Server (NTRS)

    Chargin, Mladen; Gartmeier, Otto

    1990-01-01

    This report is intended to serve two purposes. The first is to present a survey of the theoretical background of the dynamic interaction between a non-viscid, compressible fluid and an elastic structure is presented. Section one presents a short survey of the application of the finite element method (FEM) to the area of fluid-structure-interaction (FSI). Section two describes the mathematical foundation of the structure and fluid with special emphasis on the fluid. The main steps in establishing the finite element (FE) equations for the fluid structure coupling are discussed in section three. The second purpose is to demonstrate the application of MSC/NASTRAN to the solution of FSI problems. Some specific topics, such as fluid structure analogy, acoustic absorption, and acoustic contribution analysis are described in section four. Section five deals with the organization of the acoustic procedure flowchart. Section six includes the most important information that a user needs for applying the acoustic procedure to practical FSI problems. Beginning with some rules concerning the FE modeling of the coupled system, the NASTRAN USER DECKs for the different steps are described. The goal of section seven is to demonstrate the use of the acoustic procedure with some examples. This demonstration includes an analytic verification of selected FE results. The analytical description considers only some aspects of FSI and is not intended to be mathematically complete. Finally, section 8 presents an application of the acoustic procedure to vehicle interior acoustic analysis with selected results.

  6. Influence Of Nanoparticles Diameter On Structural Properties Of Magnetic Fluid In Magnetic Field

    NASA Astrophysics Data System (ADS)

    Kúdelčík, Jozef; Bury, Peter; Hardoň, Štefan; Kopčanský, Peter; Timko, Milan

    2015-07-01

    The properties of magnetic fluids depend on the nanoparticle diameter, their concentration and the carrier liquid. The structural changes in magnetic fluids with different nanoparticle diameter based on transformer oils TECHNOL and MOGUL under the effect of a magnetic field and temperature were studied by acoustic spectroscopy. At a linear and jump changes of the magnetic field at various temperatures a continuous change was observed of acoustic attenuation caused by aggregation of the magnetic nanoparticles to structures. From the anisotropy of acoustic attenuation and using the Taketomi theory the basic parameters of the structures are calculated and the impact of nanoparticle diameters on the size of structures is confirmed.

  7. Three Dimensional Viscous Finite Element Formulation For Acoustic Fluid Structure Interaction

    PubMed Central

    Cheng, Lei; White, Robert D.; Grosh, Karl

    2010-01-01

    A three dimensional viscous finite element model is presented in this paper for the analysis of the acoustic fluid structure interaction systems including, but not limited to, the cochlear-based transducers. The model consists of a three dimensional viscous acoustic fluid medium interacting with a two dimensional flat structure domain. The fluid field is governed by the linearized Navier-Stokes equation with the fluid displacements and the pressure chosen as independent variables. The mixed displacement/pressure based formulation is used in the fluid field in order to alleviate the locking in the nearly incompressible fluid. The structure is modeled as a Mindlin plate with or without residual stress. The Hinton-Huang’s 9-noded Lagrangian plate element is chosen in order to be compatible with 27/4 u/p fluid elements. The results from the full 3d FEM model are in good agreement with experimental results and other FEM results including Beltman’s thin film viscoacoustic element [2] and two and half dimensional inviscid elements [21]. Although it is computationally expensive, it provides a benchmark solution for other numerical models or approximations to compare to besides experiments and it is capable of modeling any irregular geometries and material properties while other numerical models may not be applicable. PMID:20174602

  8. Fluid transport in branched structures with temporary closures: A model for quasistatic lung inflation

    NASA Astrophysics Data System (ADS)

    Majumdar, Arnab; Alencar, Adriano M.; Buldyrev, Sergey V.; Hantos, Zoltán; Stanley, H. Eugene; Suki, Béla

    2003-03-01

    We analyze the problem of fluid transport through a model system relevant to the inflation of a mammalian lung, an asymmetric bifurcating structure containing random blockages that can be removed by the pressure of the fluid itself. We obtain a comprehensive description of the fluid flow in terms of the topology of the structure and the mechanisms which open the blockages. We show that when calculating averaged flow properties of the fluid, the tree structure can be partitioned into a linear superposition of one-dimensional chains. In particular, we relate the pressure-volume P-V relationship of the fluid to the distribution Π(n) of the generation number n of the tree’s terminal branches, a structural property. We invert this relation to obtain a statistical description of the underlying branching structure of the lung, by analyzing experimental pressure-volume data from dog lungs. The Π(n) extracted from the experimental P-V data agrees well with available data on lung branching structure. Our general results are applicable to any physical system involving transport in bifurcating structures with removable closures.

  9. Passive fluidic diode for simple fluids using nested nanochannel structures

    NASA Astrophysics Data System (ADS)

    Mo, Jingwen; Li, Long; Wang, Jun; Li, Zhigang

    2016-03-01

    In this paper, we propose a moving part-free fluidic diode for simple fluids using nested nanochannels, which contain inner and outer channels of different lengths. Molecular dynamics simulations show that the fluidic diode accepts water flows in the forward direction and blocks flows in the backward direction in a wide range of pressure drops. The anisotropic flow rates are generated by the distinct activation pressures in different directions. In the forward direction, the activation pressure is low, which is determined by the infiltration pressure of the inner channel. In the backward direction, the activation pressure is quite high due to the capillary effects when flows are released from the inner to the outer channel. The pressure drop range for the fluidic diode can be varied by changing the channel size or surface wettability. The fluidic diode offers an alternative way for flow control in integrated micro- and nanofluidic devices.

  10. Soft particles at fluid interfaces: wetting, structure, and rheology

    NASA Astrophysics Data System (ADS)

    Isa, Lucio

    Most of our current knowledge concerning the behavior of colloidal particles at fluid interfaces is limited to model spherical, hard and uniform objects. Introducing additional complexity, in terms of shape, composition or surface chemistry or by introducing particle softness, opens up a vast range of possibilities to address new fundamental and applied questions in soft matter systems at fluid interfaces. In this talk I will focus on the role of particle softness, taking the case of core-shell microgels as a paradigmatic example. Microgels are highly swollen and cross-linked hydrogel particles that, in parallel with their practical applications, e.g. for emulsion stabilization and surface patterning, are increasingly used as model systems to capture fundamental properties of bulk materials. Most microgel particles develop a core-shell morphology during synthesis, with a more cross-linked core surrounded by a corona of loosely linked and dangling polymer chains. I will first discuss the difference between the wetting of a hard spherical colloid and a core-shell microgel at an oil-water interface, pinpointing the interplay between adsorption at the interface and particle deformation. I will then move on to discuss the interplay between particle morphology and the microstructure and rheological properties of the interface. In particular, I will demonstrate that synchronizing the compression of a core-shell microgel-laden fluid interface with the deposition of the interfacial monolayer makes it possible to transfer the 2D phase diagram of the particles onto a solid substrate, where different positions correspond to different values of the surface pressure and the specific area. Using atomic force microscopy, we analyzed the microstructure of the monolayer and discovered a phase transition between two crystalline phases with the same hexagonal symmetry, but with two different lattice constants. The two phases correspond to shell-shell or core-core inter

  11. Sterically stabilized water based magnetic fluids: Synthesis, structure and properties

    NASA Astrophysics Data System (ADS)

    Bica, Doina; Vékás, Ladislau; Avdeev, Mikhail V.; Marinică, Oana; Socoliuc, Vlad; Bălăsoiu, Maria; Garamus, Vasil M.

    2007-04-01

    Magnetic fluids (MFs), prepared by chemical co-precipitation followed by double layer steric and electrostatic (combined) stabilization of magnetite nanoparticles dispersed in water, are presented. Several combinations of surfactants with different chain lengths (lauric acid (LA), myristic acid (MA), oleic acid (OA) and dodecyl-benzene-sulphonic acid (DBS)) were used, such as LA+LA, MA+MA, LA+DBS, MA+DBS, OA+DBS, OA+OA and DBS+DBS. Static light scattering, transmission electron microscopy, small angle neutron scattering, magnetic and magneto-rheological measurements revealed that MFs with MA+MA or LA+LA biocompatible double layer covered magnetite nanoparticles are the most stable colloidal systems among the investigated samples, and thus suitable for biomedical applications.

  12. 14 CFR 25.1182 - Nacelle areas behind firewalls, and engine pod attaching structures containing flammable fluid...

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... pod attaching structures containing flammable fluid lines. 25.1182 Section 25.1182 Aeronautics and..., and engine pod attaching structures containing flammable fluid lines. (a) Each nacelle area... fluid lines, must meet each requirement of §§ 25.1103(b), 25.1165 (d) and (e), 25.1183, 25.1185(c),...

  13. 14 CFR 25.1182 - Nacelle areas behind firewalls, and engine pod attaching structures containing flammable fluid...

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... pod attaching structures containing flammable fluid lines. 25.1182 Section 25.1182 Aeronautics and..., and engine pod attaching structures containing flammable fluid lines. (a) Each nacelle area... fluid lines, must meet each requirement of §§ 25.1103(b), 25.1165 (d) and (e), 25.1183, 25.1185(c),...

  14. 14 CFR 25.1182 - Nacelle areas behind firewalls, and engine pod attaching structures containing flammable fluid...

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... pod attaching structures containing flammable fluid lines. 25.1182 Section 25.1182 Aeronautics and..., and engine pod attaching structures containing flammable fluid lines. (a) Each nacelle area... fluid lines, must meet each requirement of §§ 25.1103(b), 25.1165 (d) and (e), 25.1183, 25.1185(c),...

  15. 14 CFR 25.1182 - Nacelle areas behind firewalls, and engine pod attaching structures containing flammable fluid...

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... pod attaching structures containing flammable fluid lines. 25.1182 Section 25.1182 Aeronautics and..., and engine pod attaching structures containing flammable fluid lines. (a) Each nacelle area... fluid lines, must meet each requirement of §§ 25.1103(b), 25.1165 (d) and (e), 25.1183, 25.1185(c),...

  16. 14 CFR 25.1182 - Nacelle areas behind firewalls, and engine pod attaching structures containing flammable fluid...

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... pod attaching structures containing flammable fluid lines. 25.1182 Section 25.1182 Aeronautics and..., and engine pod attaching structures containing flammable fluid lines. (a) Each nacelle area... fluid lines, must meet each requirement of §§ 25.1103(b), 25.1165 (d) and (e), 25.1183, 25.1185(c),...

  17. Immobilized lipid-bilayer materials

    DOEpatents

    Sasaki, Darryl Y.; Loy, Douglas A.; Yamanaka, Stacey A.

    2000-01-01

    A method for preparing encapsulated lipid-bilayer materials in a silica matrix comprising preparing a silica sol, mixing a lipid-bilayer material in the silica sol and allowing the mixture to gel to form the encapsulated lipid-bilayer material. The mild processing conditions allow quantitative entrapment of pre-formed lipid-bilayer materials without modification to the material's spectral characteristics. The method allows for the immobilization of lipid membranes to surfaces. The encapsulated lipid-bilayer materials perform as sensitive optical sensors for the detection of analytes such as heavy metal ions and can be used as drug delivery systems and as separation devices.

  18. Fluid-Structure Interaction Modeling of High-Aspect Ratio Nuclear Fuel Plates Using COMSOL

    SciTech Connect

    Curtis, Franklin G; Ekici, Kivanc; Freels, James D

    2013-01-01

    The High Flux Isotope Reactor at the Oak Ridge National Lab is in the research stage of converting its fuel from high-enriched uranium to low-enriched uranium. Due to different physical properties of the new fuel and changes to the internal fuel plate design, the current safety basis must be re-evaluated through rigorous computational analyses. One of the areas being explored is the fluid-structure interaction phenomenon due to the interaction of thin fuel plates (50 mils thickness) and the cooling fluid (water). Detailed computational fluid dynamics and fluid-structure interaction simulations have only recently become feasible due to improved numerical algorithms and advancements in computing technology. For many reasons including the already built-in fluid-structure interaction module, COMSOL has been chosen for this complex problem. COMSOL's ability to solve multiphysics problems using a fully-coupled and implicit solution algorithm is crucial in obtaining a stable and accurate solution. Our initial findings show that COMSOL can accurately model such problems due to its ability to closely couple the fluid dynamics and the structural dynamics problems.

  19. Effect of viscosity and shear flow on the nonlinear two fluid interfacial structures

    SciTech Connect

    Banerjee, Rahul

    2012-12-15

    A nonlinear formulation is presented to deal with the combined action of Rayleigh-Taylor and Kelvin-Helmholtz instabilities as well as combined Ricthmyer-Meshkov and Kelvin-Helmholtz instabilities at the two fluid interface under the influence of viscosity and consequent shear flow. Using Layzer's model, the development of the interfacial structures like bubbles is investigated analytically and numerically. It is found that the growth and normal velocity of the structures are dependent on the relative velocity shear and the kinematic coefficient of viscosity of both the fluids. Both the bubble growth and growth rate are reduced significantly for fluids of higher viscosity coefficient with small velocity shear difference. It is also observed that, for viscous fluids, the transverse velocity of the perturbed interface becomes slower under certain conditions.

  20. Development of an integrated BEM approach for hot fluid structure interaction

    NASA Technical Reports Server (NTRS)

    Dargush, Gary F.; Banerjee, Prasanta K.; Honkala, Keith A.

    1991-01-01

    The development of a boundary element formulation for the study of hot fluid-structure interaction in earth-to-orbit engine hot section components is described. The initial primary thrust of the program to date was directed quite naturally toward the examination of fluid flow, since boundary element methods for fluids are at a much less developed state. This required the development of integral formulations for both the solid and fluid, and some preliminary infrastructural enhancements to a boundary element code to permit coupling of the fluid-structure problem. Boundary element formulations are implemented in two dimensions for both the solid and the fluid. The solid is modeled as an uncoupled thermoelastic medium under plane strain conditions, while several formulations are investigated for the fluid. For example, both vorticity and primitive variable approaches are implemented for viscous, incompressible flow, and a compressible version is developed. All of the above boundary element implementations are incorporated in a general purpose two-dimensional code. Thus, problems involving intricate geometry, multiple generic modeling regions, and arbitrary boundary conditions are all supported.

  1. A gridless technique for fluid/structural dynamic coupling on flexible membranes

    SciTech Connect

    Wolfe, W.P.; Nelsen, J.M.; Baty, R.S.; Laguna, G.A.; Mello, F.J.; Hailey, C.E.; Snyder, N.T.

    1996-01-01

    A gridless method has been developed for the simulation of coupled fluid/structural interactions over arbitrary bodies. This method uses Eulerian-based points arbitrarily distributed over the computational domain with no formal connectivity as typically required for a traditional grid. Comparisons are made with known exact solutions for simple two-dimensional model problems. Methods of improving the accuracy of the current implementation by using higher order approximations have been implemented. Accuracy improvement by using point adaption has been investigated. Plane strain and axisymmetric shells have been added to the code structural code PRONTO2D for future fluid/structural calculations. To date, coupled fluid/structure calculations have not been made.

  2. An Unstructured Finite Volume Approach for Structural Dynamics in Response to Fluid Motions

    PubMed Central

    Xia, Guohua; Lin, Ching-Long

    2008-01-01

    A new cell-vortex unstructured finite volume method for structural dynamics is assessed for simulations of structural dynamics in response to fluid motions. A robust implicit dual-time stepping method is employed to obtain time accurate solutions. The resulting system of algebraic equations is matrix-free and allows solid elements to include structure thickness, inertia, and structural stresses for accurate predictions of structural responses and stress distributions. The method is coupled with a fluid dynamics solver for fluid-structure interaction, providing a viable alternative to the finite element method for structural dynamics calculations. A mesh sensitivity test indicates that the finite volume method is at least of second-order accuracy. The method is validated by the problem of vortex-induced vibration of an elastic plate with different initial conditions and material properties. The results are in good agreement with existing numerical data and analytical solutions. The method is then applied to simulate a channel flow with an elastic wall. The effects of wall inertia and structural stresses on the fluid flow are investigated. PMID:18496602

  3. Fluid-structure interaction in axially symmetric models of abdominal aortic aneurysms.

    PubMed

    Fraser, K H; Li, M-X; Lee, W T; Easson, W J; Hoskins, P R

    2009-02-01

    Abdominal aortic aneurysm disease progression is probably influenced by tissue stresses and blood flow conditions and so accurate estimation of these will increase understanding of the disease and may lead to improved clinical practice. In this work the blood flow and tissue stresses in axially symmetric aneurysms are calculated using a complete fluid-structure interaction as a benchmark for calculating the error introduced by simpler calculations: rigid walled for the blood flow, homogeneous pressure for the tissue stress, as well as one-way-coupled interactions. The error in the peak von Mises stress in a homogeneous pressure calculation compared with a fluid-structure interaction calculation was less than 3.5 per cent for aneurysm diameters up to 7 cm. The error in the mean wall shear stress, in a rigid-walled calculation compared with a fluid-structure interaction calculation, varied from 30 per cent to 60 per cent with increasing aneurysm diameter. These results suggest that incorporation of the fluid-structure interaction is unnecessary for purely mechanical modelling, with the aim of evaluating the current rupture probability. However, for more complex biological modelling, perhaps with the aim of predicting the progress of the disease, where accurate estimation of the wall shear stress is essential, some form of fluid-structure interaction is necessary. PMID:19278197

  4. Fluid-structure coupled CFD simulation of the left ventricular flow during filling phase.

    PubMed

    Cheng, Yongguang; Oertel, Herbert; Schenkel, Torsten

    2005-05-01

    The fluid-structure coupled simulation of the heart, though at its developing stage, has shown great prospect in heart function investigations and clinical applications. The purpose of this paper is to verify a commercial software based fluid-structure interaction scheme for the left ventricular filling. The scheme applies the finite volume method to discretize the arbitrary Lagrangian-Eulerian formulation of the Navier-Stokes equations for the fluid while using the nonlinear finite element method to model the structure. The coupling of the fluid and structure is implemented by combining the fluid and structure equations as a unified system and solving it simultaneously at every time step. The left ventricular filling flow in a three-dimensional ellipsoidal thin-wall model geometry of the human heart is simulated, based on a prescribed time-varying Young's modulus. The coupling converges smoothly though the deformation is very large. The pressure-volume relation of the model ventricle, the spatial and temporal distributions of pressure, transient velocity vectors as well as vortex patterns are analyzed, and they agree qualitatively and quantitatively well with the existing data. This preliminary study has verified the feasibility of the scheme and shown the possibility to simulate the left ventricular flow in a more realistic way by adding a myocardial constitutive law into the model and using a more realistic heart geometry. PMID:15981858

  5. Numerical simulation of the fluid-structure interaction between air blast waves and soil structure

    NASA Astrophysics Data System (ADS)

    Umar, S.; Risby, M. S.; Albert, A. Luthfi; Norazman, M.; Ariffin, I.; Alias, Y. Muhamad

    2014-03-01

    Normally, an explosion threat on free field especially from high explosives is very dangerous due to the ground shocks generated that have high impulsive load. Nowadays, explosion threats do not only occur in the battlefield, but also in industries and urban areas. In industries such as oil and gas, explosion threats may occur on logistic transportation, maintenance, production, and distribution pipeline that are located underground to supply crude oil. Therefore, the appropriate blast resistances are a priority requirement that can be obtained through an assessment on the structural response, material strength and impact pattern of material due to ground shock. A highly impulsive load from ground shocks is a dynamic load due to its loading time which is faster than ground response time. Of late, almost all blast studies consider and analyze the ground shock in the fluid-structure interaction (FSI) because of its influence on the propagation and interaction of ground shock. Furthermore, analysis in the FSI integrates action of ground shock and reaction of ground on calculations of velocity, pressure and force. Therefore, this integration of the FSI has the capability to deliver the ground shock analysis on simulation to be closer to experimental investigation results. In this study, the FSI was implemented on AUTODYN computer code by using Euler-Godunov and the arbitrary Lagrangian-Eulerian (ALE). Euler-Godunov has the capability to deliver a structural computation on a 3D analysis, while ALE delivers an arbitrary calculation that is appropriate for a FSI analysis. In addition, ALE scheme delivers fine approach on little deformation analysis with an arbitrary motion, while the Euler-Godunov scheme delivers fine approach on a large deformation analysis. An integrated scheme based on Euler-Godunov and the arbitrary Lagrangian-Eulerian allows us to analyze the blast propagation waves and structural interaction simultaneously.

  6. LOCA hydroloads calculations with multidimensional nonlinear fluid/structure interaction. Volume 3. Fluid/structure interaction studies using 3-D STEALTH/WHAMSE. Final report. [PWR

    SciTech Connect

    Santee, G.E. Jr.; Chang, F.H.; Mortensen, G.A.; Brockett, G.F.; Gross, M.B.; Belytschko, T.B.

    1982-11-01

    This report, the third in a series of reports for RP-1065, describes the final step in the stepwise approach for developing the three-dimensional, nonlinear, fluid-structure interaction methodology to assess the hydroloads on a large PWR during the subcooled portions of a hypothetical LOCA. The final step in the methodology implements enhancements and special modifications to the STEALTH 3D computer program and the WHAMSE 3D computer program. After describing the enhancements, the individual and the coupled computer programs are assessed by comparing calculational results with either analytical solutions or with experimental data. The coupled 3D STEALTH/WHAMSE computer program is then applied to the simulation of HDR Test V31.1 to further assess the program and to investigate the role that fluid-structure interaction plays in the hydrodynamic loading of reactor internals during subcooled blowdown.

  7. Fluid-structure interaction in abdominal aortic aneurysms: Structural and geometrical considerations

    NASA Astrophysics Data System (ADS)

    Mesri, Yaser; Niazmand, Hamid; Deyranlou, Amin; Sadeghi, Mahmood Reza

    2015-08-01

    Rupture of the abdominal aortic aneurysm (AAA) is the result of the relatively complex interaction of blood hemodynamics and material behavior of arterial walls. In the present study, the cumulative effects of physiological parameters such as the directional growth, arterial wall properties (isotropy and anisotropy), iliac bifurcation and arterial wall thickness on prediction of wall stress in fully coupled fluid-structure interaction (FSI) analysis of five idealized AAA models have been investigated. In particular, the numerical model considers the heterogeneity of arterial wall and the iliac bifurcation, which allows the study of the geometric asymmetry due to the growth of the aneurysm into different directions. Results demonstrate that the blood pulsatile nature is responsible for emerging a time-dependent recirculation zone inside the aneurysm, which directly affects the stress distribution in aneurismal wall. Therefore, aneurysm deviation from the arterial axis, especially, in the lateral direction increases the wall stress in a relatively nonlinear fashion. Among the models analyzed in this investigation, the anisotropic material model that considers the wall thickness variations, greatly affects the wall stress values, while the stress distributions are less affected as compared to the uniform wall thickness models. In this regard, it is confirmed that wall stress predictions are more influenced by the appropriate structural model than the geometrical considerations such as the level of asymmetry and its curvature, growth direction and its extent.

  8. "Nanocrystal bilayer for tandem catalysis"

    SciTech Connect

    Yamada, Yusuke; Tsung, Chia Kuang; Huang, Wenyu; Huo, Ziyang; E.Habas, Susan E; Soejima, Tetsuro; Aliaga, Cesar E; Samorjai, Gabor A; Yang, Peidong

    2011-01-24

    Supported catalysts are widely used in industry and can be optimized by tuning the composition and interface of the metal nanoparticles and oxide supports. Rational design of metal-metal oxide interfaces in nanostructured catalysts is critical to achieve better reaction activities and selectivities. We introduce here a new class of nanocrystal tandem catalysts that have multiple metal-metal oxide interfaces for the catalysis of sequential reactions. We utilized a nanocrystal bilayer structure formed by assembling platinum and cerium oxide nanocube monolayers of less than 10 nm on a silica substrate. The two distinct metal-metal oxide interfaces, CeO2-Pt and Pt-SiO2, can be used to catalyse two distinct sequential reactions. The CeO2-Pt interface catalysed methanol decomposition to produce CO and H2, which were subsequently used for ethylene hydroformylation catalysed by the nearby Pt-SiO2 interface. Consequently, propanal was produced selectively from methanol and ethylene on the nanocrystal bilayer tandem catalyst. This new concept of nanocrystal tandem catalysis represents a powerful approach towards designing high-performance, multifunctional nanostructured catalysts

  9. Enhancing magnetoelectric effect in multiferroic composite bilayers via flexoelectricity

    NASA Astrophysics Data System (ADS)

    Zhang, Chunli; Zhang, Lingli; Shen, Xudong; Chen, Weiqiu

    2016-04-01

    We employ the flexoelectricity to enhance the magnetoelectric (ME) (coupling) effect in multiferroic (MF) composites and structures. An analytical model is presented to predict the ME effect in a MF composite bilayer consisting of piezomagnetic and piezoelectric layers. The flexoelectric effect in the piezoelectric layer is taken into account. The static ME effect in the MF composite bilayer with free boundary conditions is investigated. The results indicate that flexoelectricity can dramatically enhance the ME effect in multiferroic composites and structures.

  10. Characterization of fluid micro-structures in porous media and their relation to wettability

    NASA Astrophysics Data System (ADS)

    Karpyn, Z. T.; Piri, M.; Singh, G.; Landry, C. J.

    2009-12-01

    Uncertainties in the quantification of transport properties associated with porous soil systems often make the prediction of fluid residence and migration a difficult task. Movement and trapping of immiscible fluids in permeable formations respond to a complex combination of fluid properties, rock properties, the interactions between these fluids and the solid surface, and boundary conditions. This work includes implementation of a sophisticated experimental approach using x-rays and visualization techniques to map the distribution of immiscible liquid structures inside porous samples at the end of various displacement scenarios. We investigate the effect of flowing conditions and wettability on the evolution of fluid micro-structures and trapping in porous media using x-ray microtomography. Core-flooding experiments were conducted to monitor fluid distribution in artificial permeable samples made of solid spherical glass and polyethylene beads (0.43-0.60mm in diameter), which represent a hydrophilic and hydrophobic media, respectively. We present detailed characterizations of the trapped non-wetting phase clusters for the entire body of the cores allowing a more rigorous analysis of the responsible displacement mechanisms. Fluid injection rates and wetting characteristics were found to affect the mobilization and trapping of fluid phases in these porous systems. The degree of sensitivity to various flowing conditions and rock-fluid interactions is of crucial importance to understand immiscible transport mechanisms in natural soil environments. Results from this work are expected to provide a powerful calibration mechanism for physically-based multiphase flow models, which will in turn help in the generalization and extrapolation of experimental observations. Three-dimensional visualization of an oil cluster trapped in the pore space of a granular glass bead pack saturated with brine.

  11. Fluid-loaded vibration of thin structures due to turbulent excitation

    NASA Astrophysics Data System (ADS)

    Tomko, Jason Robert

    Flow-induced structural acoustics involves the study of the vibration of a structure induced by a fluid flow as well as the resulting sound generated and radiated by the motion of the system. The thesis examines several aspects of flow-induced structural vibration for fluid-loaded systems. A new method, termed Magnitude-Phase Identification, is derived to experimentally obtain a modal decomposition of the vibration of a structure using two-point measurements. MPI was used to measure the auto-spectral density of various modes for a non-fluid-loaded, rectangular, clamped plate excited by a spatially-homogeneous turbulent boundary layer. These results agreed well with theory. Using MPI, it was shown that when both fluid-loading and a spatially non-homogeneous wall pressure field is applied to a structure that the mode shapes become dependent on the forcing field, an effect which does not occur when either characteristic is applied individually. Furthermore, the resulting mode shapes are potentially highly asymmetric. It was shown through a discretized string model that these results can be attributed to the increased damping induced by fluid loading. Internal acoustic wall pressure fields due to a ducted rotor were measured, and it was shown that the acoustic effects of the rotor can be approximated by replacing the rotor with a continuous ring of dipoles located at the blade tip. The finite length of the duct was accounted for through use of a method of images. The theoretical results from this model match well with the measured values. Lastly, the vibration of a fluid-loaded duct excited by an internal rotor is measured through use of MPI. The resulting vibration field appears similar to the field examined earlier due to fluid loading, with a decrease in the coherent vibration magnitude for increasing spatial separation from the reference location.

  12. Structure of amantadine-bound M2 transmembrane peptide of influenza A in lipid bilayers from magic-angle-spinning solid-state NMR: the role of Ser31 in amantadine binding.

    PubMed

    Cady, Sarah D; Mishanina, Tatiana V; Hong, Mei

    2009-01-30

    The M2 proton channel of influenza A is the target of the antiviral drugs amantadine and rimantadine, whose effectiveness has been abolished by a single-site mutation of Ser31 to Asn in the transmembrane domain of the protein. Recent high-resolution structures of the M2 transmembrane domain obtained from detergent-solubilized protein in solution and crystal environments gave conflicting drug binding sites. We present magic-angle-spinning solid-state NMR results of Ser31 and a number of other residues in the M2 transmembrane peptide (M2TMP) bound to lipid bilayers. Comparison of the spectra of the membrane-bound apo and complexed M2TMP indicates that Ser31 is the site of the largest chemical shift perturbation by amantadine. The chemical shift constraints lead to a monomer structure with a small kink of the helical axis at Gly34. A tetramer model is then constructed using the helix tilt angle and several interhelical distances previously measured on unoriented bilayer samples. This tetramer model differs from the solution and crystal structures in terms of the openness of the N-terminus of the channel, the constriction at Ser31, and the side-chain conformations of Trp41, a residue important for channel gating. Moreover, the tetramer model suggests that Ser31 may interact with amantadine amine via hydrogen bonding. While the apo and drug-bound M2TMP have similar average structures, the complexed peptide has much narrower linewidths at physiological temperature, indicating drug-induced changes of the protein dynamics in the membrane. Further, at low temperature, several residues show narrower lines in the complexed peptide than the apo peptide, indicating that amantadine binding reduces the conformational heterogeneity of specific residues. The differences of the current solid-state NMR structure of the bilayer-bound M2TMP from the detergent-based M2 structures suggest that the M2 conformation is sensitive to the environment, and care must be taken when interpreting

  13. Electromagnetic resonant modes of dielectric sphere bilayers

    SciTech Connect

    Andueza, A. Pérez-Conde, J.; Sevilla, J.

    2015-05-28

    Sphere bilayers have been proposed as promising structures for electromagnetic management in photonic crystal devices. These arrangements are made of two intertwined subsets of spheres of different size and refractive index, one subset filling the interstitial sites of the other. We present a systematic study of the electromagnetic resonant modes of the bilayers, in comparison with those of the constituent subsets of spheres. Three samples were built with glass and Teflon spheres and their transmission spectra measured in the microwave range (10–25 GHz). Simulations with finite integration time-domain method are in good agreement with experiments. Results show that the bilayer presents the same resonances as one of the subsets but modified by the presence of the other in its resonant frequencies and in the electric field distributions. As this distortion is not very large, the number of resonances in a selected spectral region is determined by the dominant subset. The degree of freedom that offers the bilayer could be useful to fine tune the resonances of the structure for different applications. A map of modes useful to guide this design is also presented. Scale invariance of Maxwell equations allows the translation of these results in the microwave range to the visible region; hence, some possible applications are discussed in this framework.

  14. Electromagnetic resonant modes of dielectric sphere bilayers

    NASA Astrophysics Data System (ADS)

    Andueza, A.; Pérez-Conde, J.; Sevilla, J.

    2015-05-01

    Sphere bilayers have been proposed as promising structures for electromagnetic management in photonic crystal devices. These arrangements are made of two intertwined subsets of spheres of different size and refractive index, one subset filling the interstitial sites of the other. We present a systematic study of the electromagnetic resonant modes of the bilayers, in comparison with those of the constituent subsets of spheres. Three samples were built with glass and Teflon spheres and their transmission spectra measured in the microwave range (10-25 GHz). Simulations with finite integration time-domain method are in good agreement with experiments. Results show that the bilayer presents the same resonances as one of the subsets but modified by the presence of the other in its resonant frequencies and in the electric field distributions. As this distortion is not very large, the number of resonances in a selected spectral region is determined by the dominant subset. The degree of freedom that offers the bilayer could be useful to fine tune the resonances of the structure for different applications. A map of modes useful to guide this design is also presented. Scale invariance of Maxwell equations allows the translation of these results in the microwave range to the visible region; hence, some possible applications are discussed in this framework.

  15. A unified monolithic approach for multi-fluid flows and fluid-structure interaction using the Particle Finite Element Method with fixed mesh

    NASA Astrophysics Data System (ADS)

    Becker, P.; Idelsohn, S. R.; Oñate, E.

    2015-06-01

    This paper describes a strategy to solve multi-fluid and fluid-structure interaction (FSI) problems using Lagrangian particles combined with a fixed finite element (FE) mesh. Our approach is an extension of the fluid-only PFEM-2 (Idelsohn et al., Eng Comput 30(2):2-2, 2013; Idelsohn et al., J Numer Methods Fluids, 2014) which uses explicit integration over the streamlines to improve accuracy. As a result, the convective term does not appear in the set of equations solved on the fixed mesh. Enrichments in the pressure field are used to improve the description of the interface between phases.

  16. Quantum Oscillations and Superconductivity in Subband Quantized SrTiO3 Bilayer Delta-Doped Structures

    NASA Astrophysics Data System (ADS)

    Inoue, Hisashi; Kim, Minu; Bell, Christopher; Hikita, Yasuyuki; Hwang, Harold

    2013-03-01

    SrTiO3 delta-doped structures show two-dimensional (2D) Shubnikov de-Haas oscillations (SdH) and 2D superconductivity (SC). Lightly doped systems, with clear SdH signals are ideal to study the link between 2D single electron states and SC. The subbands (SB) should strongly influence SC: their splitting is larger than the superconducting gap. However, the similar spatial extent of the SB in single delta-layers prohibits the detection of SB modulated SC. Growing two delta-layers (DL) in parallel with varying interlayer (IL) thickness d, we can spatially separate the SB and identify their contributions to SC and SdH. For small d, all SB spread over the DL and the IL. For larger d only lower SB are confined around the DL. From the angular-dependence of the main SdH frequency we find a 2D to three-dimensional crossover for ~ 60 < d < ~ 100 nm, hence the SdH originate from the upper SB. At the same time the SC layers are found to be decoupled, both showing 2D character with thicknesses comparable to the DL width. This implies that the lower SB contribute more to the SC. These results provide insights into the role of SB in 2D SC. Supported by DOE under Contract No. DE-AC02-76SF00515.

  17. On the sampling criterion for structural radiation in fluid.

    PubMed

    Veronesi, Giorgio; Nijman, Eugène J M

    2016-05-01

    When experimentally investigating the sound radiating from vibrating structures the surface is discretised into elemental areas also referred to as patches in which the surface vibrations are considered uniform. In many cases the structural Nyquist criterion imposes very small patch sizes which turn the experimental analysis into an overwhelmingly elaborate and error-prone task. The possibility to use a coarse sampling scheme for the surface velocity can greatly enhance the practical feasibility of such experimental investigations. Here the special case of a simply supported baffled plate excited by a broadband point force is considered. It is shown that accurate approximations of the radiated power may be obtained well beyond the frequency limit imposed by the structural Nyquist sampling criterion, provided the complex-valued vibration field is averaged over each patch. This is due to the fact that the structural wave components with wavenumbers greater than the acoustic wavenumber tend to be averaged out, owing to the mutual canceling of areas which vibrate out-of-phase within each patch, leaving only those components that contribute significantly to the radiated sound. It turns out, however, that this canceling process is not complete and that an error is introduced by the spatial aliasing. An analytical expression is derived allowing one to quantify this error and to optimise the patch size given a desired accuracy level and frequency range for the assessment of the radiated power. The proposed sampling criterion not only allows one to significantly reduce the measurement efforts when the radiation of vibro-acoustic systems are experimentally investigated but can also be applied to reduce the size of numerical models for weakly coupled structural-acoustic systems. PMID:27250189

  18. A Phase-Field Method for Simulating Fluid-Structure Interactions in Multi-Phase Flow

    NASA Astrophysics Data System (ADS)

    Zheng, Xiaoning; Karniadakis, George

    2015-11-01

    We investigate two-phase flow instabilities by numerical simulations of fluid structure interactions in two-phase flow. The first case is a flexible pipe conveying two fluids, which exhibits self-sustained oscillations at high Reynolds number and tension related parameter. Well-defined two-phase flow patterns, i.e., slug flow and bubbly flow, are observed. The second case is external two-phase cross flow past a circular cylinder, which induces a Kelvin-Helmholtz instability due to density stratification. We solve the Navier-Stokes equation coupled with the Cahn-Hilliard equation and the structure equation in an arbitrary Lagrangian Eulerian (ALE) framework. For the fluid solver, a spectral/hp element method is employed for spatial discretization and backward differentiation for time discretization. For the structure solver, a Galerkin method is used in Lagrangian coordinates for spatial discretization and the Newmark- β scheme for time discretization.

  19. Fluid structure interaction modelling for the vibration of tube bundles, part I: analysis of the fluid flow in a tube bundle

    SciTech Connect

    Desbonnets, Quentin; Broc, Daniel

    2012-07-01

    It is well known that a fluid may strongly influence the dynamic behaviour of a structure. Many different physical phenomena may take place, depending on the conditions: fluid flow, fluid at rest, little or high displacements of the structure. Inertial effects can take place, with lower vibration frequencies, dissipative effects also, with damping, instabilities due to the fluid flow (Fluid Induced Vibration). In this last case the structure is excited by the fluid. Tube bundles structures are very common in the nuclear industry. The reactor cores and the steam generators are both structures immersed in a fluid which may be submitted to a seismic excitation or an impact. In this case the structure moves under an external excitation, and the movement is influence by the fluid. The main point in such system is that the geometry is complex, and could lead to very huge sizes for a numerical analysis. Homogenization models have been developed based on the Euler equations for the fluid. Only inertial effects are taken into account. A next step in the modelling is to build models based on the homogenization of the Navier-Stokes equations. The papers presents results on an important step in the development of such model: the analysis of the fluid flow in a oscillating tube bundle. The analysis are made from the results of simulations based on the Navier-Stokes equations for the fluid. Comparisons are made with the case of the oscillations of a single tube, for which a lot of results are available in the literature. Different fluid flow pattern may be found, depending in the Reynolds number (related to the velocity of the bundle) and the Keulegan Carpenter number (related to the displacement of the bundle). A special attention is paid to the quantification of the inertial and dissipative effects, and to the forces exchanges between the bundle and the fluid. The results of such analysis will be used in the building of models based on the homogenization of the Navier

  20. Fluid seepage variability across the external Northern Apennines (Italy): Structural controls with seismotectonic and geodynamic implications

    NASA Astrophysics Data System (ADS)

    Bonini, Marco

    2013-04-01

    The relations between fluid seeps and tectonic structures have been targeted in some key areas of the axial sector, and partly at the edge of the exposed Northern Apennines (Pede-Apennine margin). In the axial zone, fluid seepage is dominated by methane venting, which may occur in the form of dry seeps or associated with mineral springs. Surface venting is linked to the presence of foreland-dipping normal faults, or related to reservoirs localised at inactive anticlines. The Pede-Apennine margin is instead dominated by thrusting and mud volcanism. The two different categories of fluid seepage appear strongly coupled to the dissimilar stress fields (compressional or extensional) operating in these sectors. Pressure data inferred from deep wells delineate an overall fluid pressure increase from the axial zone toward the Pede-Apennine margin, possibly as a result of the growth of tectonic compaction in this direction. The increase of fluid pressure at the Pede-Apennine margin is thus interpreted as the primary control on the transition from dry vents to mud volcanism. The intimate association between seepage modes and distinct tectonic structures involves relevant consequences on fluid-fault interactions and seismotectonics, and also shows connections with processes dictating the internal deformation of evolving fold-and-thrust belts.

  1. Two way fluid structure interaction analysis of a valveless micropump by CFD

    NASA Astrophysics Data System (ADS)

    Cǎlimǎnescu, Ioan; Dumitrache, Constantin L.; Grigorescu, Lucian

    2015-02-01

    In the microfluid control system, a valve-less micropump is a necessary component. It has the ability to pump a wide variety of fluids automatically and accurately on a micro scale. The dynamic characteristics of a valve-less micropump influence the performance of the microfluid control system. Consequently, it is of great importance to be able to accurately predict the dynamic characteristics of micropumps for appropriate design and usage of the microfluid control system. In this paper, we describe a corrugated diaphragm valveless micropump approached from the Computational Fluid Dynamics point of view in which the Fluid Structure Interaction is based on the Two Way principle, meaning that the diaphragm is moving and the fluid (water like fluid) is sucked from the inlet and pushed back to the outlet using the nozzle effect. The technical solution of micropumps without valves is a very clever idea to replace the custom valves with nozzles, with the same effect but virtually without any components beside the inlet and the outlet nozzles. The paperwork is demonstrating via a complex simulation involving the structural-fluid interaction the nozzle effects and the functioning of this kind of micropumps.

  2. Rigidification of neutral lipid bilayers in the presence of salts.

    PubMed

    Pabst, Georg; Hodzic, Aden; Strancar, Janez; Danner, Sabine; Rappolt, Michael; Laggner, Peter

    2007-10-15

    We studied the influence of sodium and calcium chloride on the global and local membrane properties of fluid palmitoyl-oleoyl phosphatidylcholine bilayers, applying synchrotron small-angle x-ray diffraction, spin-labeling electron paramagnetic resonance spectroscopy, and differential scanning calorimetry, as well as simultaneous density and acoustic measurements. The salt concentration was varied over a wide range from 0 to 5 M. We found that NaCl leads to a continuous swelling of the bilayers, whereas the behavior of the bilayer separation dW in the presence of CaCl2 is more complex, showing an initial large dW value, which decreased upon further addition of salt and finally increased again in the high concentration regime. This can be understood by a change of balance between electrostatic and van der Waals interactions. We were further able to show that both salts lead to a significant increase of order within the lipid bilayer, leading to a decrease of bilayer elasticity and shift of main phase transition temperature. This effect is more pronounced for Ca2+, and occurs mainly in the high salt-concentration regime. Thus, we were able to reconcile previous controversies between molecular dynamics simulations and x-ray diffraction experiments regarding the effect of salts on neutral lipid bilayers. PMID:17586572

  3. In vitro flow assessment: from PC-MRI to computational fluid dynamics including fluid-structure interaction

    NASA Astrophysics Data System (ADS)

    Kratzke, Jonas; Rengier, Fabian; Weis, Christian; Beller, Carsten J.; Heuveline, Vincent

    2016-04-01

    Initiation and development of cardiovascular diseases can be highly correlated to specific biomechanical parameters. To examine and assess biomechanical parameters, numerical simulation of cardiovascular dynamics has the potential to complement and enhance medical measurement and imaging techniques. As such, computational fluid dynamics (CFD) have shown to be suitable to evaluate blood velocity and pressure in scenarios, where vessel wall deformation plays a minor role. However, there is a need for further validation studies and the inclusion of vessel wall elasticity for morphologies being subject to large displacement. In this work, we consider a fluid-structure interaction (FSI) model including the full elasticity equation to take the deformability of aortic wall soft tissue into account. We present a numerical framework, in which either a CFD study can be performed for less deformable aortic segments or an FSI simulation for regions of large displacement such as the aortic root and arch. Both of the methods are validated by means of an aortic phantom experiment. The computational results are in good agreement with 2D phase-contrast magnetic resonance imaging (PC-MRI) velocity measurements as well as catheter-based pressure measurements. The FSI simulation shows a characteristic vessel compliance effect on the flow field induced by the elasticity of the vessel wall, which the CFD model is not capable of. The in vitro validated FSI simulation framework can enable the computation of complementary biomechanical parameters such as the stress distribution within the vessel wall.

  4. The Effectiveness of the Perfectly Matched Layer in Fluid-Structure Interaction Problems

    NASA Astrophysics Data System (ADS)

    Zhang, Lucy; Yang, Jubiao

    2015-11-01

    It is well recognized that spurious reflections on computational domain boundaries can have contamination of the flow field when solving fluid and/or wave equations. The effects are even more pronounced in fluid-structure interaction (FSI) problems, since the solid responses may be distorted due to the contaminated flow field. In this work, we implemented the perfectly matched layer (PML) technique and applied it in our fully-coupled immersed finite element method (IFEM), where Navier-Stokes equations are solved in the fluid domain with finite element method. With PML included as an absorbing layer it successfully absorbs outgoing waves from the interior of the computational domain and therefore keeps them from reflecting back from the computational boundary. Validation cases are shown to demonstrate the effectiveness of the PML in pure computational fluid dynamics cases, and then followed by FSI problems.

  5. Nonlinear fluid/structure interaction relating a rupture-disc pressure-relief device. [LMFBR

    SciTech Connect

    Hsieh, B.J.; Kot, C.A.; Shin, Y.W.; Youngdahl, C.K.

    1983-01-01

    Rupture disc assemblies are used in piping network systems as a pressure-relief device. The reverse-buckling type is chosen for application in a liquid metal fast breeder reactor. This assembly is used successfully in systems in which the fluid is highly compressible, such as air; the opening up of the disc by the knife setup is complete. However, this is not true for a liquid system; it had been observed experimentally that the disc may open up only partially or not at all. Therefore, to realistically understand and represent a rupture disc assembly in a liquid environment, the fluid-structure interactions between the liquid medium and the disc assembly must be considered. The methods for analyzing the fluid and the disc and the mechanism interconnecting them are presented. The fluid is allowed to cavitate through a column-cavitation model and the disc is allowed to become plastically deformed through the classic Von Mises' yield criteria, when necessary.

  6. Multistage structural evolution in simple monatomic supercritical fluids: superstable tetrahedral local order.

    PubMed

    Ryltsev, R E; Chtchelkatchev, N M

    2013-11-01

    The local order units of dense simple liquid are typically three-dimensional (close packed) clusters: hcp, fcc, and icosahedrons. We show that the fluid demonstrates the superstable tetrahedral local order up to temperatures several orders of magnitude higher than the melting temperature and down to critical density. While the solid-like local order (hcp, fcc) disappears in the fluid at much lower temperatures and far above critical density. We conclude that the supercritical fluid shows the temperature (density)-driven two-stage "melting" of the three-dimensional local order. We also find that the structure relaxation times in the supercritical fluid are much larger than ones estimated for weakly interactive gas even far above the melting line. PMID:24329208

  7. Three-dimensional structure of fluid conduits sustaining an active deep marine cold seep

    USGS Publications Warehouse

    Hornbach, M.J.; Ruppel, C.; Van Dover, C.L.

    2007-01-01

    Cold seeps in deep marine settings emit fluids to the overlying ocean and are often associated with such seafloor flux indicators as chemosynthetic biota, pockmarks, and authigenic carbonate rocks. Despite evidence for spatiotemporal variability in the rate, locus, and composition of cold seep fluid emissions, the shallow subseafloor plumbing systems have never been clearly imaged in three dimensions. Using a novel, high-resolution approach, we produce the first three-dimensional image of possible fluid conduits beneath a cold seep at a study site within the Blake Ridge gas hydrate province. Complex, dendritic features diverge upward toward the seafloor from feeder conduits at depth and could potentially draw flow laterally by up to 103 m from the known seafloor seep, a pattern similar to that suggested for some hydrothermal vents. The biodiversity, community structure, and succession dynamics of chemosynthetic communities at cold seeps may largely reflect these complexities of subseafloor fluid flow.

  8. Coupling and simulation of acoustic fluid-structure interaction systems using localized Lagrange multipliers

    NASA Astrophysics Data System (ADS)

    Ross, Mike R.

    This thesis presents a new coupling method for treating the interaction of an acoustic fluid with a flexible structure, with emphasis on handling spatially non-matching meshes. It is based on the Localized Lagrange Multiplier (LLM) method. A frame is introduced as a "mediator" or "information relay" device between the fluid and the structure at the interaction surface. The frame is discretized in terms of kinematic variables. A Lagrange multiplier field is introduced between the frame and the structure, and another one between the frame and the fluid. The function of the multiplier pair is weak enforcement of kinematic continuity. This configuration completely decouples the structure and fluid models, because each model communicates to the frame through node collocated multipliers and not directly to each other. In order to assure proper communication, energy formulations of the fluid and structure models are in terms of displacements and associated time derivatives. A novel transformation of the fluid displacement model into a fluid displacement potential model enforces the irrotational condition of the acoustic fluid. This transformation reduces the number of degrees of freedom in two and three-dimensions and is suitable for both vibration and transient analyses. The LLM method facilitates the construction of separate discretizations using different mesh generation programs, as well as use of customized time integration methods. To advance the solution in time, the LLM coupling method is combined with a partitioned solution procedure. The time-stepping computations are organized in a way that eliminates the traditional prediction step characteristic of staggered solution procedures. This is accomplished by solving for the interface variables: Lagrange multipliers and frame states, and then feeding this solution back to the coupled components. This sequence forestalls the well-known stability degradation caused by prediction, yet it retains the desirable

  9. Variable transfer methods for fluid-structure interaction computations with staggered solvers

    NASA Astrophysics Data System (ADS)

    Vaassen, J. M.; Klapka, I.; Leonard, B.; Hirsch, C.

    2009-09-01

    This paper intends to study methods that have been tested to transfer variables from one skin mesh to another (the two meshes being nonconform) in order to compute fluid-structure interaction (FSI) problems with staggered solvers. The methods are a contact elements method developed by Stam, and different radial basis functions methods. The structure code is OOFELIE® developed at Open-Engineering (Belgium) and the fluid code is FINETM/Hexa developed at Numeca International (Belgium). The paper presents the performances of the methods on a simple variable transfer, and testcases that have been performed with the solver developed by the two companies.

  10. A circuit model for defective bilayer graphene transistors

    NASA Astrophysics Data System (ADS)

    Umoh, Ime J.; Moktadir, Zakaria; Hang, Shuojin; Kazmierski, Tom J.; Mizuta, Hiroshi

    2016-05-01

    This paper investigates the behaviour of a defective single-gate bilayer graphene transistor. Point defects were introduced into pristine graphene crystal structure using a tightly focused helium ion beam. The transfer characteristics of the exposed transistors were measured ex-situ for different defect concentrations. The channel peak resistance increased with increasing defect concentration whilst the on-off ratio showed a decreasing trend for both electrons and holes. To understand the electrical behaviour of the transistors, a circuit model for bilayer graphene is developed which shows a very good agreement when validated against experimental data. The model allowed parameter extraction of bilayer transistor and can be implemented in circuit level simulators.

  11. Surface tension effects on the phase transition of a DPPC bilayer with and without protein: a molecular dynamics simulation.

    PubMed

    Kong, Xian; Qin, Shanshan; Lu, Diannan; Liu, Zheng

    2014-05-14

    While the surface tension of a cell membrane, or a plasma membrane, regulates cell functions, little is known about its effect on the conformational changes of the lipid bilayer and hence the resulting changes in the cell membrane. To obtain some insights into the phase transition of the lipid bilayer as a function of surface tension, we used a 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) bilayer as a model lipid bilayer and aquaporin (AqpZ), a transmembrane channel protein for water, as a model embedded protein. A coarse-grained molecular dynamics simulation was applied to illustrate the phase transition behavior of the pure DPPC bilayer and aquaporin-embedded DPPC bilayer under different surface tensions. It was shown that an increased surface tension reduced the phase transition temperature of the DPPC bilayer. As for the DPPC bilayer in gel form, no significant changes occurred in the structure of the bilayer in response to the surface tension. Once in a liquid crystal state, both the structure and properties of the DPPC bilayer, such as area per lipid, lipid order parameters, bilayer thickness and lateral diffusion coefficients, were responsive to the magnitude of surface tension in a linear way. The presence of aquaporin attenuated the compact alignment of the lipid bilayer, hindered the parallel movement, and thus made the DPPC bilayer less sensitive to the surface tension. PMID:24668218

  12. Structure and interactions in fluids of prolate colloidal ellipsoids: comparison between experiment, theory, and simulation.

    PubMed

    Cohen, A P; Janai, E; Rapaport, D C; Schofield, A B; Sloutskin, E

    2012-11-14

    The microscopic structure of fluids of simple spheres is well known. However, the constituents of most real-life fluids are non-spherical, leading to a coupling between the rotational and translational degrees of freedom. The structure of simple dense fluids of spheroids - ellipsoids of revolution - was only recently determined by direct experimental techniques [A. P. Cohen, E. Janai, E. Mogilko, A. B. Schofield, and E. Sloutskin, Phys. Rev. Lett. 107, 238301 (2011)]. Using confocal microscopy, it was demonstrated that the structure of these simple fluids cannot be described by hard particle models based on the widely used Percus-Yevick approximation. In this paper, we describe a new protocol for determining the shape of the experimental spheroids, which allows us to expand our previous microscopy measurements of these fluids. To avoid the approximations in the theoretical approach, we have also used molecular dynamics simulations to reproduce the experimental radial distribution functions g(r) and estimate the contribution of charge effects to the interactions. Accounting for these charge effects within the Percus-Yevick framework leads to similar agreement with the experiment. PMID:23163381

  13. Viscosity of magnetorheological fluids using Iron-silicon nanoparticles.

    PubMed

    Kim, Jong Hee; Kim, CheolGi; Lee, Seung Goo; Hong, Tae Min; Choi, Joon Hong

    2013-09-01

    Fe-6.5Si fine particles were mechanically fabricated by a milling method for use in magnetorheological fluids. Oleic acid was used as a surfactant for the dispersed substance for preparing the hydrophobic fluid with silicon oil as a dispersing medium. Further, oleic acid and sodium dodecyl benzene sulfonate were used as surfactants, forming a bilayer structure, for preparing the hydrophilic fluid with polyethylene glycol as a dispersing medium. The adsorption of oleic acid onto the Fe-Si particles was achieved by oxidizing the particle surface with trimethylamine N-oxide dihydrate. In order to make a comparative examination of the fluid properties, ferromagnetic nanoparticles were synthesized by chemical precipitation and the subsequent process was accompanied under the same conditions as applied for the magnetorheological fluid. The fluid particles were characterized by magnetization measurements. The viscosity of the fluids was obtained at various concentrations under an external field. The viscosity values of the magnetorheological fluid were higher than those of the ferromagnetic fluid. Moreover, they increased considerably by using silicon oil as the dispersing medium as well as under an applied magnetic field and at higher fluid concentrations. The magnetorheological fluids may be effectively resistant to a strong impact from outside when the appropriate fluid concentration is used and a magnetic field is applied for increasing the shear strength of the fluids. PMID:24205598

  14. Chiral electron transport in CVD bilayer graphene

    NASA Astrophysics Data System (ADS)

    Lee, Kyunghoon; Eo, Yun Suk; Kurdak, Cagliyan; Zhong, Zhaohui

    2014-03-01

    Charge carriers in bilayer graphene have a parabolic energy spectrum. Due to this band structure they are massive quasiparticles having a finite density of state at zero energy like other non-relativistic charge carriers in conventional two dimensional materials. However, they are massive Dirac fermions which have a chiral nature similar to the case of massless Dirac fermions in single layer graphene. Coupling of pseudospin and motion of charge carrier via chirality can result in dramatic consequence for transport in bipolar regime like Klein tunneling, Fabry-Perot interference, collimation of charge carrier, Veslago lens, etc. However, little attention has been paid to chiral dependent electron transport in bilayer graphene. Here we study these properties by probing phase coherent transport behavior in CVD bilayer graphene devices with sub-200nm channel length. Complex Fabry-Perot interference patterns are observed in resonant cavities defined by local gating. By applying Fourier analysis technique, we successfully analyze and identify the origin of each individual interference pattern in bipolar and monopolar regime. Our initial results also hint at the observation of cloaking of electronic states against chiral electrons in bilayer graphene.

  15. Existence of a Steady Flow of Stokes Fluid Past a Linear Elastic Structure Using Fictitious Domain

    NASA Astrophysics Data System (ADS)

    Halanay, Andrei; Murea, Cornel Marius; Tiba, Dan

    2016-06-01

    We use fictitious domain method with penalization for the Stokes equation in order to obtain approximate solutions in a fixed larger domain including the domain occupied by the structure. The coefficients of the fluid problem, excepting the penalizing term, are independent of the deformation of the structure. It is easy to check the inf-sup condition and the coercivity of the Stokes problem in the fixed domain. Subtracting the structure equations from the fictitious fluid equations in the structure domain, we obtain a weak formulation in a fixed domain, where the continuity of the stress at the interface does not appear explicitly. Existence of a solution is proved when the structure displacement is generated by a finite number of modes.

  16. Stability analysis of the pulmonary liquid bilayer.

    NASA Astrophysics Data System (ADS)

    Halpern, David; Grotberg, James

    2010-11-01

    The lung consists of liquid-lined compliant airways that convey air to and from the alveoli where gas exchange takes place. Because the airways are coated with a bilayer consisting of a mucus layer on top of a periciliary fluid layer, a surface tension instability can generate flows within the bilayer and induce the formation of liquid plugs that block the passage of air. This is a problem for example with premature neonates whose lungs do not produce sufficient quantities of surfactant and suffer from respiratory distress syndrome. To study this instability a system of coupled nonlinear evolution equations are derived using lubrication theory for the thicknesses of the two liquid layers which are assumed to be Newtonian. A normal mode analysis is used to investigate the initial growth of the disturbances, and reveals how the grow rate is affected by the ratio of viscosities λ, film thicknesses η and surface tensions δ of the two layers which can change by disease. Numerical solutions of the evolution equations show that there is a critical bilayer thickness ɛc above which closure occurs, and that a more viscous and thicker layer compared to the periciliary layer closes more slowly. However, ɛcis weakly dependent on λ, η and δ. We also examine the potential impact of wall shear stress and normal stress on cell damage. This work is funded by NIH HL85156.

  17. Fluid-Structure Interaction Study on a Pre-Buckled Deformable Flat Ribbon

    NASA Astrophysics Data System (ADS)

    Fovargue, Lauren; Shams, Ehsan; Watterson, Amy; Corson, Dave; Filardo, Benjamin; Zimmerman, Daniel; Shan, Bob; Oberai, Assad

    2015-11-01

    A Fluid-Structure Interaction study is conducted for the flow over a deformable flat ribbon. This mechanism, which is called ribbon frond, maybe used as a device for pumping water and/or harvesting energy in rivers. We use a lower dimensional mathematical model, which represents the ribbon as a pre-buckled structure. The surface forces from the fluid flow, dictate the deformation of the ribbon, and the ribbon in turn imposes boundary conditions for the incompressible Navier-Stokes equations. The mesh motion is handled using an Arbitrary Lagrangian-Eulerian (ALE) scheme and the fluid-structure coupling is handled by iterating over the staggered governing equations for the structure, the fluid and the mesh. Simulations are conducted at three different free stream velocities. The results, including the frequency of oscillations, show agreement with experimental data. The vortical structures near the surface of the ribbon and its deformation are highly correlated. It is observed that the ribbon motion exhibits deviation from a harmonic motion, especially at lower free stream velocities. The behavior of the ribbon is compared to swimming animals, such as eels, in order to better understand its performance. The authors acknowledge support from ONR SBIR Phase II, contract No. N0001412C0604 and USDA, NIFA SBIR Phase I, contract No. 2013-33610-20836 and NYSERDA PON 2569, contract No. 30364.

  18. Structural Transition in a Fluid of Spheroids: A Low-Density Vestige of Jamming

    NASA Astrophysics Data System (ADS)

    Cohen, A. P.; Dorosz, S.; Schofield, A. B.; Schilling, T.; Sloutskin, E.

    2016-03-01

    A thermodynamically equilibrated fluid of hard spheroids is a simple model of liquid matter. In this model, the coupling between the rotational degrees of freedom of the constituent particles and their translations may be switched off by a continuous deformation of a spheroid of aspect ratio t into a sphere (t =1 ). We demonstrate, by experiments, theory, and computer simulations, that dramatic nonanalytic changes in structure and thermodynamics of the fluids take place, as the coupling between rotations and translations is made to vanish. This nonanalyticity, reminiscent of a second-order liquid-liquid phase transition, is not a trivial consequence of the shape of an individual particle. Rather, free volume considerations relate the observed transition to a similar nonanalyticity at t =1 in structural properties of jammed granular ellipsoids. This observation suggests a deep connection to exist between the physics of jamming and the thermodynamics of simple fluids.

  19. Structural Transition in a Fluid of Spheroids: A Low-Density Vestige of Jamming.

    PubMed

    Cohen, A P; Dorosz, S; Schofield, A B; Schilling, T; Sloutskin, E

    2016-03-01

    A thermodynamically equilibrated fluid of hard spheroids is a simple model of liquid matter. In this model, the coupling between the rotational degrees of freedom of the constituent particles and their translations may be switched off by a continuous deformation of a spheroid of aspect ratio t into a sphere (t=1). We demonstrate, by experiments, theory, and computer simulations, that dramatic nonanalytic changes in structure and thermodynamics of the fluids take place, as the coupling between rotations and translations is made to vanish. This nonanalyticity, reminiscent of a second-order liquid-liquid phase transition, is not a trivial consequence of the shape of an individual particle. Rather, free volume considerations relate the observed transition to a similar nonanalyticity at t=1 in structural properties of jammed granular ellipsoids. This observation suggests a deep connection to exist between the physics of jamming and the thermodynamics of simple fluids. PMID:26991202

  20. Fluid and structural dynamic design considerations of the HYLIFE nozzle plate

    SciTech Connect

    Pitts, J.H.; Ojalvo, I.U.

    1981-02-01

    The basic concept of the High Yield Lithium Injection Fusion Energy (HYLIFE) reaction chamber involves a falling liquid-metal (lithium) jet array that absorbs 90% of the energy released from inertial confinement fusion reactions. The key element of the chamber that produces the jet array is the nozzle plate. This paper describes the design and analysis of a nozzle plate which can withstand the structural loads and permit the fluid jet array to be reestablished for a 1-Hz fusion reaction frequency. The shape of the nozzle plate and jet array is dictated by considerations of fluid dynamics and neutron-shielding. A vertical jet array, rather than a single annulus, is used because this design enhances fluid momentum interchange and dissipation of the kinetic energy that occurs when the jets disassemble. Less net outward-directed momentum results than with a single liquid annular flow configuration, thus producing lower stresses in the structural components.

  1. Renormalizing a viscous fluid model for large scale structure formation

    NASA Astrophysics Data System (ADS)

    Führer, Florian; Rigopoulos, Gerasimos

    2016-02-01

    Using the Stochastic Adhesion Model (SAM) as a simple toy model for cosmic structure formation, we study renormalization and the removal of the cutoff dependence from loop integrals in perturbative calculations. SAM shares the same symmetry with the full system of continuity+Euler equations and includes a viscosity term and a stochastic noise term, similar to the effective theories recently put forward to model CDM clustering. We show in this context that if the viscosity and noise terms are treated as perturbative corrections to the standard eulerian perturbation theory, they are necessarily non-local in time. To ensure Galilean Invariance higher order vertices related to the viscosity and the noise must then be added and we explicitly show at one-loop that these terms act as counter terms for vertex diagrams. The Ward Identities ensure that the non-local-in-time theory can be renormalized consistently. Another possibility is to include the viscosity in the linear propagator, resulting in exponential damping at high wavenumber. The resulting local-in-time theory is then renormalizable to one loop, requiring less free parameters for its renormalization.

  2. Structural arrest transitions in fluids described by two Yukawa potentials

    NASA Astrophysics Data System (ADS)

    Wu, Jianlan; Liu, Yun; Chen, Wei-Ren; Cao, Jianshu; Chen, Sow-Hsin

    2004-11-01

    We study a model colloidal system where particles interact via short-range attractive and long-range repulsive Yukawa potentials. Using the structure factor calculated from the mean-spherical approximation as the input, the kinetic phase diagrams as functions of the attraction depth and the volume fraction are obtained by calculating the Debye-Waller factors in the framework of the mode-coupling theory for three different heights of the repulsive barrier. The glass-glass reentrance phenomenon in the attractive colloidal case is also observed in the presence of the long-range repulsive barrier, which results in the lower and upper glass regimes. Competition between the short-range attraction and the long-range repulsion gives rise to new regimes associated with clusters such as “static cluster glass” and “dynamic cluster glass,” which appear in the lower glass regime. Along the liquid-glass transition line between the liquid regime and the lower glass regime, crossover points separating different glass states are identified.

  3. Polarization-phase tomography of biological fluids polycrystalline structure

    NASA Astrophysics Data System (ADS)

    Dubolazov, A. V.; Vanchuliak, O. Ya.; Garazdiuk, M.; Sidor, M. I.; Motrich, A. V.; Kostiuk, S. V.

    2013-12-01

    Our research is aimed at designing an experimental method of Fourier's laser polarization phasometry of the layers of human effusion for an express diagnostics during surgery and a differentiation of the degree of severity (acute - gangrenous) appendectomy by means of statistical, correlation and fractal analysis of the coherent scattered field. A model of generalized optical anisotropy of polycrystal networks of albumin and globulin of the effusion of appendicitis has been suggested and the method of Fourier's phasometry of linear (a phase shift between the orthogonal components of the laser wave amplitude) and circular (the angle of rotation of the polarization plane) birefringence with a spatial-frequency selection of the coordinate distributions for the differentiation of acute and gangrenous conditions have been analytically substantiated. Comparative studies of the efficacy of the methods of direct mapping of phase distributions and Fourier's phasometry of a laser radiation field transformed by the dendritic and spherolitic networks of albumin and globulin of the layers of effusion of appendicitis on the basis of complex statistical, correlation and fractal analysis of the structure of phase maps.

  4. Solid supported lipid bilayers: From biophysical studies to sensor design

    NASA Astrophysics Data System (ADS)

    Castellana, Edward T.; Cremer, Paul S.

    2006-11-01

    The lipid bilayer is one of the most eloquent and important self-assembled structures in nature. It not only provides a protective container for cells and sub-cellular compartments, but also hosts much of the machinery for cellular communication and transport across the cell membrane. Solid supported lipid bilayers provide an excellent model system for studying the surface chemistry of the cell. Moreover, they are accessible to a wide variety of surface-specific analytical techniques. This makes it possible to investigate processes such as cell signaling, ligand-receptor interactions, enzymatic reactions occurring at the cell surface, as well as pathogen attack. In this review, the following membrane systems are discussed: black lipid membranes, solid supported lipid bilayers, hybrid lipid bilayers, and polymer cushioned lipid bilayers. Examples of how supported lipid membrane technology is interfaced with array based systems by photolithographic patterning, spatial addressing, microcontact printing, and microfluidic patterning are explored. Also, the use of supported lipid bilayers in microfluidic devices for the development of lab-on-a-chip based platforms is examined. Finally, the utility of lipid bilayers in nanotechnology and future directions in this area are discussed.

  5. Electronic multicriticality in bilayer graphene

    NASA Astrophysics Data System (ADS)

    Cvetkovic, Vladimir; Throckmorton, Robert E.; Vafek, Oskar

    2012-08-01

    We map out the possible ordered states in bilayer graphene at the neutrality point by extending the previous renormalization group treatment of many-body instabilities to finite temperature, trigonal warping and externally applied perpendicular electric field. We were able to analytically determine all outcomes of the RG flow equations for the nine four-fermion coupling constants. While the full phase diagram exhibits a rich structure, we confirm that when forward scattering dominates, the only ordering tendency with divergent susceptibility at finite temperature is the nematic. At finite temperature, this result is stable with respect to small back and layer imbalance scattering; further increasing their strength leads to the layer antiferromagnet. We also determine conditions for other ordered states to appear and compare our results to the special cases of attractive and repulsive Hubbard models where exact results are available.

  6. Structure and electrical properties of sputtered TiO2/ZrO2 bilayer composite dielectrics upon annealing in nitrogen.

    PubMed

    Dong, Ming; Wang, Hao; Ye, Cong; Shen, Liangping; Wang, Yi; Zhang, Jieqiong; Ye, Yun

    2012-01-01

    The high-k dielectric TiO2/ZrO2 bilayer composite film was prepared on a Si substrate by radio frequency magnetron sputtering and post annealing in N2 at various temperatures in the range of 573 K to 973 K. Transmission electron microscopy observation revealed that the bilayer film fully mixed together and had good interfacial property at 773 K. Metal-oxide-semiconductor capacitors with high-k gate dielectric TiO2/ZrO2/p-Si were fabricated using Pt as the top gate electrode and as the bottom side electrode. The largest property permittivity of 46.1 and a very low leakage current density of 3.35 × 10-5 A/cm2 were achieved for the sample of TiO2/ZrO2/Si after annealing at 773 K. PMID:22221384

  7. Structure and electrical properties of sputtered TiO2/ZrO2 bilayer composite dielectrics upon annealing in nitrogen

    PubMed Central

    2012-01-01

    The high-k dielectric TiO2/ZrO2 bilayer composite film was prepared on a Si substrate by radio frequency magnetron sputtering and post annealing in N2 at various temperatures in the range of 573 K to 973 K. Transmission electron microscopy observation revealed that the bilayer film fully mixed together and had good interfacial property at 773 K. Metal-oxide-semiconductor capacitors with high-k gate dielectric TiO2/ZrO2/p-Si were fabricated using Pt as the top gate electrode and as the bottom side electrode. The largest property permittivity of 46.1 and a very low leakage current density of 3.35 × 10-5 A/cm2 were achieved for the sample of TiO2/ZrO2/Si after annealing at 773 K. PMID:22221384

  8. Determining an Effective Shear Modulus in Tubular Organs for Fluid-Structure Interaction

    NASA Astrophysics Data System (ADS)

    Chisena, Robert; Brasseur, James; Costanzo, Francesco; Gregersen, Hans; Zhao, Jingbo

    2014-11-01

    Fluid-structure interaction (FSI) is central to the mechanics of fluid-filled tubular organs such as the intestine and esophagus. The motions of fluid chyme are driven by a muscularis wall layer of circular and longitudinal muscle fibers. The coupled motions of the fluid and elastic solid phases result from a local balance between active and passive muscle stress components, fluid pressure, and fluid viscous stresses. Model predictions depend on the passive elastic response of the muscularis layer, which is typically parameterized with an average isotropic elastic modulus (EM), currently measured in vivo and in vitro with estimates for total hoop stress within a distension experiment. We have shown that this approach contains serious error due to the overwhelming influence of incompressibility on the hydrostatic component. We present a new approach in which an effective shear modulus, containing only deviatoric contributions, is measured to overcome this serious error. Using in vitro measurements from pig intestines, we compare our new approach to the current method, showing vastly different predictions. We will also report on our current analysis which aims to determine the influence of residual stress on the EM measurements and comment on it use in FSI simulations.

  9. Development of an integrated BEM approach for hot fluid structure interaction

    NASA Technical Reports Server (NTRS)

    Dargush, G. F.; Banerjee, P. K.; Shi, Y.

    1991-01-01

    The development of a comprehensive fluid-structure interaction capability within a boundary element computer code is described. This new capability is implemented in a completely general manner, so that quite arbitrary geometry, material properties and boundary conditions may be specified. Thus, a single analysis code can be used to run structures-only problems, fluids-only problems, or the combined fluid-structure problem. In all three cases, steady or transient conditions can be selected, with or without thermal effects. Nonlinear analyses can be solved via direct iteration or by employing a modified Newton-Raphson approach. A number of detailed numerical examples are included at the end of these two sections to validate the formulations and to emphasize both the accuracy and generality of the computer code. A brief review of the recent applicable boundary element literature is included for completeness. The fluid-structure interaction facility is discussed. Once again, several examples are provided to highlight this unique capability. A collection of potential boundary element applications that have been uncovered as a result of work related to the present grant is given. For most of those problems, satisfactory analysis techniques do not currently exist.

  10. A mixed time integration method for large scale acoustic fluid-structure interaction

    SciTech Connect

    Christon, M.A.; Wineman, S.J.; Goudreau, G.L.; Foch, J.D.

    1994-07-18

    The transient, coupled, interaction of sound with structures is a process in which an acoustic fluid surrounding an elastic body contributes to the effective inertia and elasticity of the body. Conversely, the presence of an elastic body in an acoustic medium influences the behavior of propagating disturbances. This paper details the application of a mixed explicit-implicit time integration algorithm to the fully coupled acoustic fluidstructure interaction problem. Based upon a dispersion analysis of the semi-discrete wave equation a second-order, explicit scheme for solving the wave equation is developed. The combination of a highly vectorized, explicit, acoustic fluid solver with an implicit structural code for linear elastodynamics has resulted in a simulation tool, PING, for acoustic fluid-structure interaction. PING`s execution rates range from 1{mu}s/Element/{delta}t for rigid scattering to 10{mu}s/Element/{delta}t for fully coupled problems. Several examples of PING`s application to 3-D problems serve in part to validate the code, and also to demonstrate the capability to treat complex geometry, acoustic fluid-structure problems which require high resolution meshes.

  11. A Parallel Monolithic Approach for Fluid-Structure Interaction in a Cerebral Aneurysm

    NASA Astrophysics Data System (ADS)

    Sahin, Mehmet; Eken, Ali

    2014-11-01

    A parallel fully-coupled approach has been developed for the fluid-structure interaction problem in a cerebral artery with aneurysm. An Arbitrary Lagrangian-Eulerian formulation based on the side-centered unstructured finite volume method is employed for the governing incompressible Navier-Stokes equations and the classical Galerkin finite element formulation is used to discretize the constitutive law for the Saint Venant-Kirchhoff material in a Lagrangian frame for the solid domain. The time integration method for the structure domain is based on the energy conserving mid-point method while the second-order backward difference is used within the fluid domain. The resulting large-scale algebraic linear equations are solved using a one-level restricted additive Schwarz preconditioner with a block-incomplete factorization within each partitioned sub-domains. The parallel implementation of the present fully coupled unstructured fluid-structure solver is based on the PETSc library. The proposed numerical algorithm is initially validated for several classical benchmark problems and then applied to a more complicated problem involving unsteady pulsatile blood flow in a cerebral artery with aneurysm as a realistic fluid-structure interaction problem encountered in biomechanics. The authors acknowledge financial support from Turkish National Scientific and Technical Research Council through Project Number 112M107.

  12. Effects of magnetized walls on the particle structure and the yield stress of magnetorheological fluids

    NASA Astrophysics Data System (ADS)

    Zhou, Jianfeng; Mo, Jingwen; Shao, Chunlei; Li, Zhigang

    2015-09-01

    In this work, we investigate the quasi-static shear deformation of magnetic particles (MPs) in a Couette flow of magnetorheological (MR) fluids through Stokesian dynamic simulations. The magnetized walls are modeled by a congregation of magnetic dipoles and their effects on the MPs are considered. The simple shear flow of the base fluid with linear velocity distribution is used to generate the shear deformation of the MP structure and the yield stresses under different shear rates are obtained. Comparing with the relatively long chains forming in base fluid without the effect of magnetized walls, the initial structure of MPs is mainly in the form of short chains due to the attractive force of walls. At the beginning of the shear deformation of the MP structure, the concentration of MPs near the walls is found. As the shear deformation develops, however, the chains concentrate at the center of the simulation domain and the MPs near wall boundaries are attracted to the center. The yield stress depends on the initial structure of MPs which is affected by the magnetized walls. It is revealed that the larger shear rate of base fluid results in the larger yield stress, and the effects of the magnetization intensity of the walls and their space distance on the yield stress are also investigated.

  13. Development of an integrated BEM approach for hot fluid structure interaction

    NASA Technical Reports Server (NTRS)

    Dargush, G. F.; Banerjee, P. K.

    1989-01-01

    The progress made toward the development of a boundary element formulation for the study of hot fluid-structure interaction in Earth-to-Orbit engine hot section components is reported. The convective viscous integral formulation was derived and implemented in the general purpose computer program GP-BEST. The new convective kernel functions, in turn, necessitated the development of refined integration techniques. As a result, however, since the physics of the problem is embedded in these kernels, boundary element solutions can now be obtained at very high Reynolds number. Flow around obstacles can be solved approximately with an efficient linearized boundary-only analysis or, more exactly, by including all of the nonlinearities present in the neighborhood of the obstacle. The other major accomplishment was the development of a comprehensive fluid-structure interaction capability within GP-BEST. This new facility is implemented in a completely general manner, so that quite arbitrary geometry, material properties and boundary conditions may be specified. Thus, a single analysis code (GP-BEST) can be used to run structures-only problems, fluids-only problems, or the combined fluid-structure problem. In all three cases, steady or transient conditions can be selected, with or without thermal effects. Nonlinear analyses can be solved via direct iteration or by employing a modified Newton-Raphson approach.

  14. Boron doped Si rich oxide/SiO2 and silicon rich nitride/SiNx bilayers on molybdenum-fused silica substrates for vertically structured Si quantum dot solar cells

    NASA Astrophysics Data System (ADS)

    Lin, Ziyun; Wu, Lingfeng; Jia, Xuguang; Zhang, Tian; Puthen-Veettil, Binesh; Yang, Terry Chien-Jen; Conibeer, Gavin; Perez-Wurfl, Ivan

    2015-07-01

    Vertically structured Si quantum dots (QDs) solar cells with molybdenum (Mo) interlayer on quartz substrates would overcome current crowding effects found in mesa-structured cells. This study investigates the compatibility between boron (B) doped Si QDs bilayers and Mo-fused silica substrate. Both Si/SiO2 and Si/SiNx based QDs bilayers were studied. The material compatibility under high temperature treatment was assessed by examining Si crystallinity, microstress, thin film adhesion, and Mo oxidation. It was observed that the presence of Mo interlayer enhanced the Si QDs size confinement, crystalline fraction, and QDs size uniformity. The use of B doping was preferred compared to phosphine (PH3) doping studied previously in terms of better surface and interface properties by reducing oxidized spots on the film. Though crack formation due to thermal mismatch after annealing remained, methods to overcome this problem were proposed in this paper. Schematic diagram to fabricate full vertical structured Si QDs solar cells was also suggested.

  15. Boron doped Si rich oxide/SiO{sub 2} and silicon rich nitride/SiN{sub x} bilayers on molybdenum-fused silica substrates for vertically structured Si quantum dot solar cells

    SciTech Connect

    Lin, Ziyun Wu, Lingfeng; Jia, Xuguang; Zhang, Tian; Puthen-Veettil, Binesh; Yang, Terry Chien-Jen; Conibeer, Gavin; Perez-Wurfl, Ivan

    2015-07-28

    Vertically structured Si quantum dots (QDs) solar cells with molybdenum (Mo) interlayer on quartz substrates would overcome current crowding effects found in mesa-structured cells. This study investigates the compatibility between boron (B) doped Si QDs bilayers and Mo-fused silica substrate. Both Si/SiO{sub 2} and Si/SiN{sub x} based QDs bilayers were studied. The material compatibility under high temperature treatment was assessed by examining Si crystallinity, microstress, thin film adhesion, and Mo oxidation. It was observed that the presence of Mo interlayer enhanced the Si QDs size confinement, crystalline fraction, and QDs size uniformity. The use of B doping was preferred compared to phosphine (PH{sub 3}) doping studied previously in terms of better surface and interface properties by reducing oxidized spots on the film. Though crack formation due to thermal mismatch after annealing remained, methods to overcome this problem were proposed in this paper. Schematic diagram to fabricate full vertical structured Si QDs solar cells was also suggested.

  16. Lipid Interactions and Organization in Complex Bilayer Membranes.

    PubMed

    Engberg, Oskar; Yasuda, Tomokazu; Hautala, Victor; Matsumori, Nobuaki; Nyholm, Thomas K M; Murata, Michio; Slotte, J Peter

    2016-04-12

    Bilayer lipids influence the lateral structure of the membranes, but the relationship between lipid properties and the lateral structure formed is not always understood. Model membrane studies on bilayers containing cholesterol and various phospholipids (PLs) suggest that high and low temperature melting PLs may segregate, especially in the presence of cholesterol. The effect of different PL headgroups on lateral structure of bilayers is also not clear. Here, we have examined the formation of lateral heterogeneity in increasingly complex (up to five-component) multilamellar bilayers. We have used time-resolved fluorescence spectroscopy with domain-selective fluorescent probes (PL-conjugated trans-parinaric acid), and (2)H NMR spectroscopy with site or perdeuterated PLs. We have measured changes in bilayer order using such domain-selective probes both as a function of temperature and composition. Our results from time-resolved fluorescence and (2)H NMR showed that in ternary bilayers, acyl chain order and thermostability in sphingomyelin-rich domains were not affected to any greater extent by the headgroup structure of the monounsaturated PLs (phosphatidylcholine, phosphatidylethanolamine, or phosphatidylserine) in the bilayer. In the complex five-component bilayers, we could not detect major differences between the different monounsaturated PLs regarding cholesterol-induced ordering. However, cholesterol clearly influenced deuterated N-palmitoyl sphingomyelin differently than the other deuterated PLs, suggesting that cholesterol favored N-palmitoyl sphingomyelin over the other PLs. Taken together, both the fluorescence spectroscopy and (2)H NMR data suggest that the complex five-component membranes displayed lateral heterogeneity, at least in the lower temperature regimen examined. PMID:27074681

  17. Linearized formulation for fluid-structure interaction: Application to the linear dynamic response of a pressurized elastic structure containing a fluid with a free surface

    NASA Astrophysics Data System (ADS)

    Schotté, J.-S.; Ohayon, R.

    2013-05-01

    To control the linear vibrations of structures partially filled with liquids is of prime importance in various industries such as aerospace, naval, civil and nuclear engineering. It is proposed here to investigate a linearized formulation adapted to a rational computation of the vibrations of such coupled systems. Its particularity is to be fully Lagrangian since it considers the fluid displacement field with respect to a static equilibrium configuration as the natural variable describing the fluid motion, as classically done in structural dynamics. As the coupled system considered here is weakly damped in the low frequency domain (low modal density), the analysis of the vibrations of the associated undamped conservative system constitutes the main objective of this paper. One originality of the present formulation is to take into account the effect of the pressurization of the tank on the dynamics of the system, particularly in the case of a compressible liquid. We propose here a new way of deriving the linearized equations of the coupled problem involving a deformable structure and an inner inviscid liquid with a free surface. A review of the classical case considering a heavy incompressible liquid is followed by an application to the new case involving a light compressible liquid. A solution procedure in the frequency domain is proposed and a numerical discretization using the finite element method is discussed. In order to reduce the computational costs, an appropriate reduced order matrix model using modal synthesis approach is also presented.

  18. Experimental and numerical study on a laminar fluid-structure interaction reference test case

    NASA Astrophysics Data System (ADS)

    Gomes, J. Pereira; Yigit, S.; Lienhart, H.; Schäfer, M.

    2011-01-01

    With the rapid development of numerical codes for fluid-structure interaction computations, the demand for validation test cases increases. In this paper we present a comparison between numerical and experimental results for such a fluid-structure interaction reference test case. The investigated structural model consists of an aluminum front cylinder with an attached thin metal plate and a rear mass at the trailing edge. All the structure is free to rotate around the axle mounted in the center of the front cylinder. The model's geometry and mechanical properties are chosen in such a way as to attain a self-exciting periodical swiveling movement when exposed to a uniform laminar flow. Reproducibility of the coupled fluid-structure motion is the key criterion for the selection of the model in order to permit an accurate reconstruction of the results in the time-phase space. The Reynolds number of the tests varies up to 270 and within that range the structure undergoes large deformations and shows a strong nonlinear behavior. It also presents two different self-excitation mechanisms depending on the flow velocity. Hence, challenging tasks arise for both the numerical solution algorithm and the experimental measurements. To account for the two different excitation mechanisms observed on increasing the speed of the flow, results for two different velocities are considered: the first at 1.07 m/s (Re=140) and the second at 1.45 m/s (Re=195). The comparisons presented in this paper are carried out on the basis of the time trace of the front body angle, trailing edge coordinates, structure deformation and the time-phase resolved flow velocity field. They reveal very good agreement in some of the fluid-structure interaction modes whereas in others deficiencies are observed that need to be analyzed in more detail.

  19. Simulation of a pulsatile total artificial heart: Development of a partitioned Fluid Structure Interaction model

    NASA Astrophysics Data System (ADS)

    Sonntag, Simon J.; Kaufmann, Tim A. S.; Büsen, Martin R.; Laumen, Marco; Linde, Torsten; Schmitz-Rode, Thomas; Steinseifer, Ulrich

    2013-04-01

    Heart disease is one of the leading causes of death in the world. Due to a shortage in donor organs artificial hearts can be a bridge to transplantation or even serve as a destination therapy for patients with terminal heart insufficiency. A pusher plate driven pulsatile membrane pump, the Total Artificial Heart (TAH) ReinHeart, is currently under development at the Institute of Applied Medical Engineering of RWTH Aachen University.This paper presents the methodology of a fully coupled three-dimensional time-dependent Fluid Structure Interaction (FSI) simulation of the TAH using a commercial partitioned block-Gauss-Seidel coupling package. Partitioned coupling of the incompressible fluid with the slender flexible membrane as well as a high fluid/structure density ratio of about unity led inherently to a deterioration of the stability (‘artificial added mass instability’). The objective was to conduct a stable simulation with high accuracy of the pumping process. In order to achieve stability, a combined resistance and pressure outlet boundary condition as well as the interface artificial compressibility method was applied. An analysis of the contact algorithm and turbulence condition is presented. Independence tests are performed for the structural and the fluid mesh, the time step size and the number of pulse cycles. Because of the large deformation of the fluid domain, a variable mesh stiffness depending on certain mesh properties was specified for the fluid elements. Adaptive remeshing was avoided. Different approaches for the mesh stiffness function are compared with respect to convergence, preservation of mesh topology and mesh quality. The resulting mesh aspect ratios, mesh expansion factors and mesh orthogonalities are evaluated in detail. The membrane motion and flow distribution of the coupled simulations are compared with a top-view recording and stereo Particle Image Velocimetry (PIV) measurements, respectively, of the actual pump.

  20. Mesoscopic modeling of structural and thermodynamic properties of fluids confined by rough surfaces.

    PubMed

    Terrón-Mejía, Ketzasmin A; López-Rendón, Roberto; Gama Goicochea, Armando

    2015-10-21

    The interfacial and structural properties of fluids confined by surfaces of different geometries are studied at the mesoscopic scale using dissipative particle dynamics simulations in the grand canonical ensemble. The structure of the surfaces is modeled by a simple function, which allows us to simulate readily different types of surfaces through the choice of three parameters only. The fluids we have modeled are confined either by two smooth surfaces or by symmetrically and asymmetrically structured walls. We calculate structural and thermodynamic properties such as the density, temperature and pressure profiles, as well as the interfacial tension profiles for each case and find that a structural order-disorder phase transition occurs as the degree of surface roughness increases. However, the magnitude of the interfacial tension is insensitive to the structuring of the surfaces and depends solely on the magnitude of the solid-fluid interaction. These results are important for modern nanotechnology applications, such as in the enhanced recovery of oil, and in the design of porous materials with specifically tailored properties. PMID:26387742