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Sample records for dynamic diffusion bonding

  1. Diffusion bonding

    DOEpatents

    Anderson, Robert C.

    1976-06-22

    1. A method for joining beryllium to beryllium by diffusion bonding, comprising the steps of coating at least one surface portion of at least two beryllium pieces with nickel, positioning a coated surface portion in a contiguous relationship with an other surface portion, subjecting the contiguously disposed surface portions to an environment having an atmosphere at a pressure lower than ambient pressure, applying a force upon the beryllium pieces for causing the contiguous surface portions to abut against each other, heating the contiguous surface portions to a maximum temperature less than the melting temperature of the beryllium, substantially uniformly decreasing the applied force while increasing the temperature after attaining a temperature substantially above room temperature, and maintaining a portion of the applied force at a temperature corresponding to about maximum temperature for a duration sufficient to effect the diffusion bond between the contiguous surface portions.

  2. Diffusion bonding aeroengine components

    NASA Astrophysics Data System (ADS)

    Fitzpatrick, G. A.; Broughton, T.

    1988-10-01

    The use of diffusion bonding processes at Rolls-Royce for the manufacture of titanium-alloy aircraft engine components and structures is described. A liquid-phase diffusion bonding process called activated diffusion bonding has been developed for the manufacture of the hollow titanium wide chord fan blade. In addition, solid-state diffusion bonding is being used in the manufacture of hollow vane/blade airfoil constructions mainly in conjunction with superplastic forming and hot forming techniques.

  3. Dynamics of supercritical methanol of varying density from first principles simulations: Hydrogen bond fluctuations, vibrational spectral diffusion, and orientational relaxation

    NASA Astrophysics Data System (ADS)

    Yadav, Vivek Kumar; Chandra, Amalendu

    2013-06-01

    A first principles study of the dynamics of supercritical methanol is carried out by means of ab initio molecular dynamics simulations. In particular, the fluctuation dynamics of hydroxyl stretch frequencies, hydrogen bonds, dangling hydroxyl groups, and orientation of methanol molecules are investigated for three different densities at 523 K. Apart from the dynamical properties, various equilibrium properties of supercritical methanol such as the local density distributions and structural correlations, hydrogen bonding aspects, frequency-structure correlations, and dipole distributions of methanol molecules are also investigated. In addition to the density dependence of various equilibrium and dynamical properties, their dependencies on dispersion interactions are also studied by carrying out additional simulations using a dispersion corrected density functional for all the systems. It is found that the hydrogen bonding between methanol molecules decreases significantly as we move to the supercritical state from the ambient one. The inclusion of dispersion interactions is found to increase the number of hydrogen bonds to some extent. Calculations of the frequency-structure correlation coefficient reveal that a statistical correlation between the hydroxyl stretch frequency and the nearest hydrogen-oxygen distance continues to exist even at supercritical states of methanol, although it is weakened with increase of temperature and decrease of density. In the supercritical state, the frequency time correlation function is found to decay with two time scales: One around or less than 100 fs and the other in the region of 250-700 fs. It is found that, for supercritical methanol, the times scales of vibrational spectral diffusion are determined by an interplay between the dynamics of hydrogen bonds, dangling OD groups, and inertial rotation of methanol molecules and the roles of these various components are found to vary with density of the supercritical solvent. Effects

  4. Diffusion bonding of mismatch dental alloys.

    PubMed

    Liu, Honghua; Ni, Jiahua; Wu, Luhai; He, Guo

    2010-04-01

    The diffusion bonding of Ti-6Al-4V and Co-Cr-Mo dental alloys has been investigated in terms of the atoms diffusion, the microstructure evolution, and the bonding strength. The bonding performance reveals asymmetry diffusion profiles for both the Co and Cr in Ti-6Al-4V and the Ti in Co-Cr-Mo alloy. Their diffusion coefficients (Arrhenius relations) have been established based on the experiments. Co and Cr diffusion into Ti-6Al-4V leads to alpha --> beta transformation and the intermetallics-formation. Maximum bonding strength occurs at about 840 degrees C. The bonding joint fails under the shear stress in the Ti-6Al-4V side near the bonding interface in brittle manner. The intermetallics in the diffusion layer together with the unbonded areas and other flaws in the bonding interface are responsible for the shear brittle fracture, which also weaken the bonding strength. PMID:19957358

  5. Diffusion bonding of Stratapax for drill bits

    SciTech Connect

    Middleton, J.N.; Finger, J.T.

    1983-01-01

    A process has been developed for the diffusion bonding of General Electric's Stratapax drill blanks to support studs for cutter assemblies in drill bits. The diffusion bonding process is described and bond strength test data are provided for a variety of materials. The extensive process details, provided in the Appendices, should be sufficient to enable others to successfully build diffusion-bonded drill bit cutter assemblies.

  6. Diffusion bonding of superplastic aluminum alloys

    SciTech Connect

    Sunwoo, A.J.

    1993-12-01

    Ability to diffusion bond aluminum alloys, in particular superplastic aluminum alloys, will complete the technology-base that is strongly needed to enhance the use of superplastic forming (SPF) technology. Concurrent diffusion bonding (DB)-SPF is considered to be an energy-saving manufacturing process since it simplifies the production of complex components. Moreover, because of increased design flexibility, overall manufacturing cost and component weight are significantly reduced. Diffusion bonding is an attractive manufacturing option for applications where the preservation of the base metal microstructure and, in turn, mechanical properties is imperative in the bond area. The process utilizes either the solid state or transient liquid phase (TLP) bonding to produce a bond with microstructure continuity in the joint. In addition, there is no localized thermal gradient present to induce distortion or to create residual stresses in the component, thereby increasing structural integrity.

  7. Hydrogen bond dynamics in bulk alcohols

    SciTech Connect

    Shinokita, Keisuke; Cunha, Ana V.; Jansen, Thomas L. C.; Pshenichnikov, Maxim S.

    2015-06-07

    Hydrogen-bonded liquids play a significant role in numerous chemical and biological phenomena. In the past decade, impressive developments in multidimensional vibrational spectroscopy and combined molecular dynamics–quantum mechanical simulation have established many intriguing features of hydrogen bond dynamics in one of the fundamental solvents in nature, water. The next class of a hydrogen-bonded liquid—alcohols—has attracted much less attention. This is surprising given such important differences between water and alcohols as the imbalance between the number of hydrogen bonds, each molecule can accept (two) and donate (one) and the very presence of the hydrophobic group in alcohols. Here, we use polarization-resolved pump-probe and 2D infrared spectroscopy supported by extensive theoretical modeling to investigate hydrogen bond dynamics in methanol, ethanol, and isopropanol employing the OH stretching mode as a reporter. The sub-ps dynamics in alcohols are similar to those in water as they are determined by similar librational and hydrogen-bond stretch motions. However, lower density of hydrogen bond acceptors and donors in alcohols leads to the appearance of slow diffusion-controlled hydrogen bond exchange dynamics, which are essentially absent in water. We anticipate that the findings herein would have a potential impact on fundamental chemistry and biology as many processes in nature involve the interplay of hydrophobic and hydrophilic groups.

  8. Diffusion bonding of aluminium alloy, 8090

    SciTech Connect

    Sunwoo, A. )

    1994-08-15

    Ability to diffusion bond aluminum (Al) alloys, in particular superplastic aluminum alloys, will complete the technology-base that is strongly needed to enhance the use of superplastic forming (SPF) technology. Diffusion bonding (DB) is an attractive manufacturing option for applications where the preservation of the base metal microstructure and, in turn, mechanical properties is important in the bond area. As the technology moves from the laboratory to production, the DB process has to be production-feasible and cost-effective. At the Lawrence Livermore National Laboratory, the DB study of SPF Al alloys has been initiated. This paper describes the effect of surface chemistry on the DB properties of the Al alloy, 8090 (2.4Li-1.18Cu-0.57Mg-0.14Zr-Al). The integrity of the diffusion bonds was evaluated for both interlayered and bare surfaces. Two interlayer elements, copper (Cu) and zinc (Zn), were compared. Although the eutectic temperature of Al-Cu is 548 C, a thin Cu layer in contact with 8090 has been shown to lower its eutectic temperature to [approximately]521 C. In 8090, Cu is one of the primary alloying elements but has a limited solubility in Al at the bonding temperature. Zinc, on the other hand, forms a considerably lower eutectic (380 C) with Al and is highly soluble in Al. The diffusivity of Zn in Al is much faster than that of Cu, but Zn forms a more thermodynamically stable oxide. These subtle metallurgical differences will affect the transient liquid phase (TLP) formation at the interface, which will subsequently influence the bond quality.

  9. Photoinduced hydrogen-bonding dynamics.

    PubMed

    Chu, Tian-Shu; Xu, Jinmei

    2016-09-01

    Hydrogen bonding dynamics has received extensive research attention in recent years due to the significant advances in femtolaser spectroscopy experiments and quantum chemistry calculations. Usually, photoexcitation would cause changes in the hydrogen bonding formed through the interaction between hydrogen donor and acceptor molecules on their ground electronic states, and such transient strengthening or weakening of hydrogen bonding could be crucial for the photophysical transformations and the subsequent photochemical reactions that occurred on a time scale from tens of femtosecond to a few nanoseconds. In this article, we review the combined experimental and theoretical studies focusing on the ultrafast electronic and vibrational hydrogen bonding dynamics. Through these studies, new mechanisms and proposals and common rules have been put forward to advance our understanding of the hydrogen bondings dynamics in a variety of important photoinduced phenomena like photosynthesis, dual fluorescence emission, rotational reorientation, excited-state proton transfer and charge transfer processes, chemosensor fluorescence sensing, rearrangements of the hydrogen-bond network including forming and breaking hydrogen bond in water. Graphical Abstract We review the recent advances on exploring the photoinduced hydrogen bonding dynamics in solutions through a joint approach of laser spectroscopy and theoretical calculation. The reviewed studies have put forward a new mechanism, new proposal, and new rule for a variety of photoinduced phenomena such as photosynthesis, dual fluorescence emission, rotational reorientation, excited-state proton transfer and charge transfer, chemosensor fluorescence sensing, and rearrangements of the hydrogen-bond network in water. PMID:27491849

  10. Hydrogen Bonding Slows Down Surface Diffusion of Molecular Glasses.

    PubMed

    Chen, Yinshan; Zhang, Wei; Yu, Lian

    2016-08-18

    Surface-grating decay has been measured for three organic glasses with extensive hydrogen bonding: sorbitol, maltitol, and maltose. For 1000 nm wavelength gratings, the decay occurs by viscous flow in the entire range of temperature studied, covering the viscosity range 10(5)-10(11) Pa s, whereas under the same conditions, the decay mechanism transitions from viscous flow to surface diffusion for organic glasses of similar molecular sizes but with no or limited hydrogen bonding. These results indicate that extensive hydrogen bonding slows down surface diffusion in organic glasses. This effect arises because molecules can preserve hydrogen bonding even near the surface so that the loss of nearest neighbors does not translate into a proportional decrease of the kinetic barrier for diffusion. This explanation is consistent with a strong correlation between liquid fragility and the surface enhancement of diffusion, both reporting resistance of a liquid to dynamic excitation. Slow surface diffusion is expected to hinder any processes that rely on surface transport, for example, surface crystal growth and formation of stable glasses by vapor deposition. PMID:27404465

  11. Using Diffusion Bonding in Making Piezoelectric Actuators

    NASA Technical Reports Server (NTRS)

    Sager, Frank E.

    2003-01-01

    A technique for the fabrication of piezoelectric actuators that generate acceptably large forces and deflections at relatively low applied voltages involves the stacking and diffusion bonding of multiple thin piezoelectric layers coated with film electrodes. The present technique stands in contrast to an older technique in which the layers are bonded chemically, by use of urethane or epoxy agents. The older chemical-bonding technique entails several disadvantages, including the following: It is difficult to apply the bonding agents to the piezoelectric layers. It is difficult to position the layers accurately and without making mistakes. There is a problem of disposal of hazardous urethane and epoxy wastes. The urethane and epoxy agents are nonpiezoelectric materials. As such, they contribute to the thickness of a piezoelectric laminate without contributing to its performance; conversely, for a given total thickness, the performance of the laminate is below that of a unitary piezoelectric plate of the same thickness. The figure depicts some aspects of the fabrication of a laminated piezoelectric actuator by the present diffusion- bonding technique. First, stock sheets of the piezoelectric material are inspected and tested. Next, the hole pattern shown in the figure is punched into the sheets. Alternatively, if the piezoelectric material is not a polymer, then the holes are punched in thermoplastic films. Then both faces of each punched piezoelectric sheet or thermoplastic film are coated with a silver-ink electrode material by use of a silkscreen printer. The electrode and hole patterns are designed for minimal complexity and minimal waste of material. After a final electrical test, all the coated piezoelectric layers (or piezoelectric layers and coated thermoplastic films) are stacked in an alignment jig, which, in turn, is placed in a curved press for the diffusion-bonding process. In this process, the stack is pressed and heated at a specified curing temperature

  12. Femtosecond dynamics in hydrogen-bonded solvents

    SciTech Connect

    Castner, E.W. Jr.; Chang, Y.J.

    1993-09-01

    We present results on the ultrafast dynamics of pure hydrogen-bonding solvents, obtained using femtosecond Fourier-transform optical-heterodyne-detected, Raman-induced Kerr effect spectroscopy. Solvent systems we have studied include the formamides, water, ethylene glycol, and acetic acid. Inertial and diffusive motions are clearly resolved. We comment on the effect that such ultrafast solvent motions have on chemical reactions in solution.

  13. Signal analysis approach to ultrasonic evaluation of diffusion bond quality

    SciTech Connect

    Chinn, D; Thomas, G

    1999-06-08

    Solid state bonds like the diffusion bond are attractive techniques for joining dissimilar materials since they are not prone to the defects that occur with fusion welding. Ultrasonic methods can detect the presence of totally unbonded regions but have difficulty sensing poor bonded areas where the substrates are in intimate contact. Standard ultrasonic imaging is based on amplitude changes in the signal reflected from the bond interface. Unfortunately amplitude alone is not sensitive to bond quality. We demonstrated that there is additional information in the ultrasonic signal that correlates with bond quality. In our approach we interrogated a set of dissimilar diffusion bonded samples with broad band ultrasonic signals. The signals were digitally processed and the characteristics of the signals that corresponded to bond quality were determined. These characteristics or features were processed with pattern recognition algorithms to produce predictions of bond quality. The predicted bond quality was then compared with the destructive measurement to assess the classification capability of the ultrasonic technique

  14. Signal analysis approach to ultrasonic evaluation of diffusion bond quality

    SciTech Connect

    Thomas, Graham; Chinn, Diane

    1999-12-02

    Solid state bonds like the diffusion bond are attractive techniques for joining dissimilar materials since they are not prone to the defects that occur with fusion welding. Ultrasonic methods can detect the presence of totally unbonded regions but have difficulty sensing poor bonded areas where the substrates are in intimate contact. Standard ultrasonic imaging is based on amplitude changes in the signal reflected from the bond interface. Unfortunately, amplitude alone is not sensitive to bond quality. We demonstrated that there is additional information in the ultrasonic signal that correlates with bond quality. In our approach, we interrogated a set of dissimilar diffusion bonded samples with broad band ultrasonic signals. The signals were digitally processed and the characteristics of the signals that corresponded to bond quality were determined. These characteristics or features were processed with pattern recognition algorithms to produce predictions of bond quality. The predicted bond quality was then compared with the destructive measurement to assess the classification capability of the ultrasonic technique.

  15. Isostatic diffusion bonding of IN-718SPF sheet

    SciTech Connect

    McKimpson, M.G.; Campbell, J.R.

    1996-12-31

    Isostatic diffusion bonding represents a potentially attractive technique for joining superplastically-formable nickel-base alloys such as Inconel alloy 718SPF sheet. Isostatic diffusion bonding trials have been carried out on Inconel alloy 718SPF/Inconel alloy 718SPF couples at temperatures ranging from 950 C (1,750 F) to 1,150 C (2,100 F) and isostatic pressures ranging up to 415 MPa (60,000 psi). Materials bonded at 1,150 C and 414 MPa exhibited room temperature shear strengths nearly comparable to those of the parent metal, but also showed substantial grain growth in the base metal away from the bond plane. Materials bonded at lower temperatures exhibited similar strengths with substantially less grain coarsening. Metallographic and mechanical testing results obtained on these diffusion bonded Inconel alloy 718SPF materials are presented and compared with existing diffusion bonding models.

  16. Diffusion Bonding of Silicon Carbide for MEMS-LDI Applications

    NASA Technical Reports Server (NTRS)

    Halbig, Michael C.; Singh, Mrityunjay; Shpargel, Tarah P.; Kiser, J. Douglas

    2007-01-01

    A robust joining approach is critically needed for a Micro-Electro-Mechanical Systems-Lean Direct Injector (MEMS-LDI) application which requires leak free joints with high temperature mechanical capability. Diffusion bonding is well suited for the MEMS-LDI application. Diffusion bonds were fabricated using titanium interlayers between silicon carbide substrates during hot pressing. The interlayers consisted of either alloyed titanium foil or physically vapor deposited (PVD) titanium coatings. Microscopy shows that well adhered, crack free diffusion bonds are formed under optimal conditions. Under less than optimal conditions, microcracks are present in the bond layer due to the formation of intermetallic phases. Electron microprobe analysis was used to identify the reaction formed phases in the diffusion bond. Various compatibility issues among the phases in the interlayer and substrate are discussed. Also, the effects of temperature, pressure, time, silicon carbide substrate type, and type of titanium interlayer and thickness on the microstructure and composition of joints are discussed.

  17. Diffusion Bonding of Silicon Carbide Ceramics using Titanium Interlayers

    NASA Technical Reports Server (NTRS)

    Halbig, Michael C.; Singh, Mrityunjay; Shpargel, Tarah P.; Kiser, James D.

    2006-01-01

    Robust joining approaches for silicon carbide ceramics are critically needed to fabricate leak free joints with high temperature mechanical capability. In this study, titanium foils and physical vapor deposited (PVD) titanium coatings were used to form diffusion bonds between SiC ceramics using hot pressing. Silicon carbide substrate materials used for bonding include sintered SiC and two types of CVD SiC. Microscopy results show the formation of well adhered diffusion bonds. The bond strengths as determined from pull tests are on the order of several ksi, which is much higher than required for a proposed application. Microprobe results show the distribution of silicon, carbon, titanium, and other minor elements across the diffusion bond. Compositions of several phases formed in the joint region were identified. Potential issues of material compatibility and optimal bond formation will also be discussed.

  18. Aggregation dynamics of molecular bonds between compliant materials.

    PubMed

    Jiang, Hongyuan; Qian, Jin; Lin, Yuan; Ni, Yong; He, Linghui

    2015-04-14

    In this paper, we develop a mechanochemical modeling framework in which the spatial-temporal evolution of receptor-ligand bonds takes place at the interface between two compliant media in the presence of an externally applied tensile load. Bond translocation, dissociation and association occur simultaneously, resulting in dynamic aggregation of molecular bonds that is regulated by mechanical factors such as material compliance and applied stress. The results show that bond aggregation is energetically favorable in the out-of-equilibrium process with convoluted time scales from bond diffusion and reaction. Material stiffness is predicted to contribute to adhesion growth and an optimal level of applied stress leads to the maximized size of bond clusters for integrin-based adhesion, consistent with related experimental observations on focal adhesions of cell-matrix interactions. The stress distribution within bond clusters is generally non-uniform and governed by the stress concentration index. PMID:25706682

  19. Ultrasonic NDE of titanium diffusion bonds using signal phase

    NASA Astrophysics Data System (ADS)

    Escobar-Ruiz, E.; Cawley, P.; Nagy, P. B.; Collison, I.; Wright, D.

    2013-01-01

    Diffusion bonding is a highly advantageous solid-state welding method. However, its full exploitation in titanium components is currently limited by a lack of robust NDE techniques capable of detecting anything but gross bond-line defects. A novel ultrasonic technique has been developed to address this lack of capability. This technique, based on the ultrasonic signal phase, has been demonstrated in a `single-sided' scenario where only one side of the diffusion bond was accessible. Samples with differing degrees of bond quality were evaluated, and excellent agreement was found between the single-sided and double-sided experiments.

  20. Ultrasonic evaluation of beryllium-copper diffusion bonds

    SciTech Connect

    Jamieson, E.E.

    2000-06-08

    A study was performed to compare the effectiveness of several advanced ultrasonic techniques when used to determine the strength of diffusion bonded beryllium-copper, which heretofore have each been applied to only a few material systems. The use of integrated backscatter calculations, frequency domain reflection coefficients, and time-of-flight variance was compared in their ability to characterize the bond strength in a series of beryllium-copper diffusion bond samples having a wide variation in bond quality. Correlation of integrated backscatter calculations and time-of-flight variance with bond strength was good. Some correlation of the slope of the frequency based reflection coefficient was shown for medium and high strength bonds, while its Y-intercept showed moderate correlation for all bond strengths.

  1. Application of diffusion bonding to electronic interconnection of flatpack leads

    NASA Technical Reports Server (NTRS)

    Korb, R. W.; Lardenoit, V. F.

    1973-01-01

    Diffusion-bonded joints between gold-plated Kovar leads and indium-plated copper circuit pads offer some advantages for electronic circuit packaging. Test results show that consistent high strength bonds stronger than the copper circuit foil are achieved by parallel-gap bonding at relatively low power settings. The bonds are basically formed by the alloying of the gold, indium and copper at the bond interface. Other low melting metals such as tin can also be used; however, tin does not offer the ease of bonding that results in consistent separation of the copper foil during pull testing. The investigation was conducted in three parts consisting of: (1) an evaluation of the physical strength of resulting bonds at ambient and elevated temperature, (2) a metallurgical analysis of bonds using scanning electron microscopy and nondispersive X-ray analysis, and (3) evaluation and development of various schemes for multiple lead flatpack bonding.

  2. Joining of Silicon Carbide: Diffusion Bond Optimization and Characterization

    NASA Technical Reports Server (NTRS)

    Halbig, Michael C.; Singh, Mrityunjay

    2008-01-01

    Joining and integration methods are critically needed as enabling technologies for the full utilization of advanced ceramic components in aerospace and aeronautics applications. One such application is a lean direct injector for a turbine engine to achieve low NOx emissions. In the application, several SiC substrates with different hole patterns to form fuel and combustion air channels are bonded to form the injector. Diffusion bonding is a joining approach that offers uniform bonds with high temperature capability, chemical stability, and high strength. Diffusion bonding was investigated with the aid of titanium foils and coatings as the interlayer between SiC substrates to aid bonding. The influence of such variables as interlayer type, interlayer thickness, substrate finish, and processing time were investigated. Optical microscopy, scanning electron microscopy, and electron microprobe analysis were used to characterize the bonds and to identify the reaction formed phases.

  3. Metal honeycomb to porous wireform substrate diffusion bond evaluation

    NASA Technical Reports Server (NTRS)

    Vary, A.; Moorhead, P. E.; Hull, D. R.

    1982-01-01

    Two nondestructive techniques were used to evaluate diffusion bond quality between a metal foil honeycomb and porous wireform substrate. The two techniques, cryographics and acousto-ultrasonics, are complementary in revealing variations of bond integrity and quality in shroud segments from an experimental aircraft turbine engine.

  4. Fabrication and Characterization of Diffusion Bonds for Silicon Carbide

    NASA Technical Reports Server (NTRS)

    Halbig, Michael; Singh, Mrityunjay; Martin, Richard E.; Cosgriff, Laura M.

    2007-01-01

    Diffusion bonds of silicon carbide (SiC) were fabricated using several different types of titanium (Ti) based interlayers between the SiC substrates. The interlayers were an alloyed Ti foil, a pure Ti foil, and a physically vapor deposited (PVD) Ti coating. Microscopy was conducted to evaluate the cross-sections of the resulting bonds. Microprobe analysis identified reaction formed phases in the diffusion bonded region. Uniform and well adhered bonds were formed between the SiC substrates. In the case where the alloyed Ti foil or a thick Ti coating (i.e. 20 micron) was used as the interlayer, microcracks and several phases were present in the diffusion bonds. When a thinner interlayer was used (i.e. 10 micron PVD Ti), no microcracks were observed and only two reaction formed phases were present. The two phases were preferred and fully reacted phases that did not introduce thermal stresses or microcracks during the cool-down stage after processing. Diffusion bonded samples were evaluated with the non-destructive evaluation (NDE) methods of pulsed thermography and immersion ultrasonic testing. Joined SiC substrates that were fully bonded and that had simulated bond flaws in the interlayer were also evaluated using immersion ultrasound. Pull testing was conducted on the bonds to determine the tensile strength. To demonstrate the joining approach for a complex multilayered component for a low NOx injector application, the diffusion bonding approach was used to join three 4" diameter SiC discs that contained complex fuel and air flow channels.

  5. Functional systems with orthogonal dynamic covalent bonds.

    PubMed

    Wilson, Adam; Gasparini, Giulio; Matile, Stefan

    2014-03-21

    This review summarizes the use of orthogonal dynamic covalent bonds to build functional systems. Dynamic covalent bonds are unique because of their dual nature. They can be as labile as non-covalent interactions or as permanent as covalent bonds, depending on conditions. Examples from nature, reaching from the role of disulfides in protein folding to thioester exchange in polyketide biosynthesis, indicate how dynamic covalent bonds are best used in functional systems. Several synthetic functional systems that employ a single type of dynamic covalent bonds have been reported. Considering that most functional systems make simultaneous use of several types of non-covalent interactions together, one would expect the literature to contain many examples in which different types of dynamic covalent bonds are similarly used in tandem. However, the incorporation of orthogonal dynamic covalent bonds into functional systems is a surprisingly rare and recent development. This review summarizes the available material comprehensively, covering a remarkably diverse collection of functions. However, probably more revealing than the specific functions addressed is that the questions asked are consistently quite unusual, very demanding and highly original, focusing on molecular systems that can self-sort, self-heal, adapt, exchange, replicate, transcribe, or even walk and "think" (logic gates). This focus on adventurous chemistry off the beaten track supports the promise that with orthogonal dynamic covalent bonds we can ask questions that otherwise cannot be asked. The broad range of functions and concepts covered should appeal to the supramolecular organic chemist but also to the broader community. PMID:24287608

  6. Diffusion bonding of the oxide dispersion strengthened steel PM2000

    NASA Astrophysics Data System (ADS)

    Sittel, Wiebke; Basuki, Widodo W.; Aktaa, Jarir

    2013-11-01

    Ferritic oxide dispersion strengthened (ODS) steels are well suited as structural materials, e.g. for claddings in fission reactors and for plasma facing components in fusion power plants due to their high mechanical and oxidation stability at high temperatures and their high irradiation resistance. PM2000 is an iron based ODS ferritic steel with homogeneously distributed nanometric yttria particles. Melting joining techniques are not suitable for such ODS materials because of the precipitation and agglomeration of the oxide particles and hence the loss of their strengthening effect. Solid state diffusion bonding is thus chosen to join PM2000 and is investigated in this work with a focus on oxide particles. The diffusion bonding process is aided by the computational modeling, including the influence of the ODS particles. For modeling the microstructure stability and the creep behavior of PM2000 at various, diffusion bonding relevant temperatures (50-80% Tm) are investigated. Particle distribution (TEM), strength (tensile test) and toughness (Charpy impact test) obtained at temperatures relevant for bonding serve as input for the prediction of optimal diffusion bonding parameters. The optimally bonded specimens show comparable strength and toughness relative to the base material.

  7. Al-Ge Diffusion Bonding for Hermetic Sealing Application

    NASA Astrophysics Data System (ADS)

    Chidambaram, Vivek; Wickramanayaka, Sunil

    2015-07-01

    The high-temperature requirement of Al-Ge eutectic bonding stands as a major obstacle to its wider acceptance for hermetic sealing application in the microelectromechanical systems packaging industry, in particular for temperature-sensitive devices. It has been demonstrated that a reduction in bonding temperature is feasible without compromising the hermeticity. The change in the mode of bonding from eutectic to solid-state diffusion did not have a dramatic impact on the bonding quality. However, this resulted in a substantial increase in bonding time. The shear strength also deteriorated as a result of the decrease in thickness of the reaction interface. However, the shear strength still complied with military standards. It has been confirmed that a hermetic seal could still be achieved without any solidification occurring at the interface. This is feasible since the interdiffusion coefficients of Al in (Ge) phase and Ge in (Al) phase are closer and are comparable to diffusion between solid-solution phases of identical metals such as in Au-Au, Cu-Cu, and Si-Si bonding, which are generally used for such hermetic sealing application. An appropriate stacking mechanism for Al-Ge diffusion bonding is identified to overcome the limitations with respect to surface topography.

  8. Evaluation of ultrasonic signals from diffusion and eutectic bond interfaces

    NASA Astrophysics Data System (ADS)

    Brown, C. M.

    1980-12-01

    A research program is in progress at Rocky Flats to determine correlations between ultrasonic signal content and diffusion or eutectic bond joint condition, and to develop a computer-controlled scanning, data acquisition and analysis system which utilizes these correlations and waveform analysis techniques. The initial efforts to determine effective ultrasonic waveform parameters to characterize the strength of bond interfaces is complete. A development version of a computer-controlled, automated scanning and data acquisition system is in operation.

  9. Femtosecond 2DIR spectroscopy of the nitrile stretching vibration of thiocyanate anions in liquid-to-supercritical heavy water. Spectral diffusion and libration-induced hydrogen-bond dynamics.

    PubMed

    Czurlok, Denis; von Domaros, Michael; Thomas, Martin; Gleim, Jeannine; Lindner, Jörg; Kirchner, Barbara; Vöhringer, Peter

    2015-11-28

    Femtosecond two-dimensional infrared (2DIR) spectroscopy was carried out to study the dynamics of vibrational spectral diffusion of the nitrile stretching vibration of thiocyanate anions (S-C≡N(-)) dissolved in liquid-to-supercritical heavy water (D2O). The 2DIR line shapes were used to extract through a nodal slope analysis quantitative information about the correlation function for temporal fluctuations of the CN-stretching frequency. The inverse nodal slope could be fitted phenomenologically by a simple double-exponential decay whose predominant component had a time constant ranging between 300 fs and 1 ps depending on the temperature. The temperature dependence is interpreted in terms of solvent structural fluctuations that are driven by the librational motions of the D2O molecules located in the first solvation shell of the anion. Complementary molecular dynamics simulations of the SCN(-)/D2O system indicate that the breaking and making of hydrogen-bonds between the terminal N-atom of the anion and the D2O molecules are induced by the same solvent-shell librational degrees of freedom that drive the vibrational line broadening dynamics seen in the 2DIR experiment. PMID:26486475

  10. A local view of bonding and diffusion at metal surfaces

    SciTech Connect

    Feibelman, P.J.

    1996-09-01

    First-principles density functional calculations and corresponding experimental results underline the importance of basic chemical concepts, such as coordination, valence saturation and promotion-hybridization energetics, in understanding bonding and diffusion of atoms at and on metal surfaces. Several examples are reviewed, including outer-layer relaxations of clean hcp(0001) surfaces, liquid-metal-embrittlement energetics, separation energies of metal-adatom dimers, concerted substitutional self-diffusion on fcc(001) surfaces, and adsorption and diffusion barrier sites for adatoms near steps.

  11. Partial transient liquid phase diffusion bonding of Zircaloy-4 to stabilized austenitic stainless steel 321

    SciTech Connect

    Atabaki, M. Mazar; Hanzaei, A. Talebi

    2010-10-15

    An innovative method was applied for bonding Zircaloy-4 to stabilized austenitic stainless steel 321 using an active titanium interlayer. Specimens were joined by a partial transient liquid phase diffusion bonding method in a vacuum furnace at different temperatures under 1 MPa dynamic pressure of contact. The influence of different bonding temperatures on the microstructure, microindentation hardness, joint strength and interlayer thickness has been studied. The diffusion of Fe, Cr, Ni and Zr has been investigated by scanning electron microscopy and energy dispersive spectroscopy elemental analyses. Results showed that control of the heating and cooling rate and 20 min soaking at 1223 K produces a perfect joint. However, solid-state diffusion of the melting point depressant elements into the joint metal causes the solid/liquid interface to advance until the joint is solidified. The tensile strength of all the bonded specimens was found around 480-670 MPa. Energy dispersive spectroscopy studies indicated that the melting occurred along the interface of the bonded specimens as a result of the transfer of atoms between the interlayer and the matrix during bonding. This technique provides a reliable method of bonding zirconium alloy to stainless steel.

  12. Phase transformation diffusion bonding of titanium alloy with stainless steel

    SciTech Connect

    Qin, B. . E-mail: jjj-jenny@163.com; Sheng, G.M.; Huang, J.W.; Zhou, B.; Qiu, S.Y.; Li, C.

    2006-01-15

    Phase transformation diffusion bonding between a titanium alloy (TA17) and an austenitic stainless steel (0Cr18Ni9Ti) has been carried out in vacuum. Relationships between the bonding parameters and the tensile strength of the joints were investigated, and the optimum bond parameters were obtained: maximum cyclic temperature = 890 deg. C, minimum cyclic temperature = 800 deg. C, number of cycles = 10, bonding pressure = 5 MPa and heating rate = 30 deg. C/s. The maximum tensile strength of the joint was 307 MPa. The reaction products and the interface structure of the joints were investigated by light optical and scanning electron microscopy, energy dispersive spectroscopy and X-ray diffraction. The study indicated the existence of {sigma} phase, Fe{sub 2}Ti, Fe-Ti intermetallic and {beta}-Ti in the reaction zone. The presence of the brittle Fe-Ti intermetallic phase lowered both the strength and the ductility of the phase transformation diffusion-bonded joint significantly.

  13. Morphology, topography, and hardness of diffusion bonded sialon to AISI 420 at different bonding time

    NASA Astrophysics Data System (ADS)

    Ibrahim, Nor Nurulhuda Md.; Hussain, Patthi; Awang, Mokhtar

    2015-07-01

    Sialon and AISI 420 martensitic stainless steel were diffusion bonded in order to study the effect of bonding time on reaction layer's growth. Joining of these materials was conducted at 1200°C under a uniaxial pressure of 17 MPa in a vacuum ranging from 5.0 to 8.0×10-6 Torr with bonding time varied for 0.5, 2, and 3 h. Thicker reaction layer was formed in longer bonded sample since the elements from sialon could diffuse further into the steel. Sialon retained its microstructure but it was affected at the initial contact with the steel to form the new interface layer. Diffusion layer grew toward the steel and it was segregated with the parent steel as a result of the difference in properties between these regions. The segregation formed a stream-like structure and its depth decreased when the bonding time was increased. The microstructure of the steel transformed into large grain size with precipitates. Prolonging the bonding time produced more precipitates in the steel and reduced the steel thickness as well. Interdiffusions of elements occurred between the joined materials and the concentrations were decreasing toward the steel and vice versa. Silicon easily diffused into the steel because it possessed lower ionization potential compared to nitrogen. Formation of silicide and other compounds such as carbides were detected in the interface layer and steel grain boundary, respectively. These compounds were harmful due to silicide brittleness and precipitation of carbides in the grain boundary might cause intergranular corrosion cracking. Sialon retained its hardness but it dropped very low at the interface layer. The absence of crack at the joint in all samples could be contributed from the ductility characteristic of the reaction layer which compensated the residual stress that was formed upon the cooling process.

  14. Joining of Silicon Carbide Through the Diffusion Bonding Approach

    NASA Technical Reports Server (NTRS)

    Halbig, Michael .; Singh, Mrityunjay

    2009-01-01

    In order for ceramics to be fully utilized as components for high-temperature and structural applications, joining and integration methods are needed. Such methods will allow for the fabrication the complex shapes and also allow for insertion of the ceramic component into a system that may have different adjacent materials. Monolithic silicon carbide (SiC) is a ceramic material of focus due to its high temperature strength and stability. Titanium foils were used as an interlayer to form diffusion bonds between chemical vapor deposited (CVD) SiC ceramics with the aid of hot pressing. The influence of such variables as interlayer thickness and processing time were investigated to see which conditions contributed to bonds that were well adhered and crack free. Optical microscopy, scanning electron microscopy, and electron microprobe analysis were used to characterize the bonds and to identify the reaction formed phases.

  15. Modeling the Hydrogen Bond within Molecular Dynamics

    ERIC Educational Resources Information Center

    Lykos, Peter

    2004-01-01

    The structure of a hydrogen bond is elucidated within the framework of molecular dynamics based on the model of Rahman and Stillinger (R-S) liquid water treatment. Thus, undergraduates are exposed to the powerful but simple use of classical mechanics to solid objects from a molecular viewpoint.

  16. Mo/Ti Diffusion Bonding for Making Thermoelectric Devices

    NASA Technical Reports Server (NTRS)

    Sakamoto, Jeffrey; Kisor, Adam; Caillat, Thierry; Lara, Liana; Ravi, Vilupanur; Firdosy, Samad; Fleuiral, Jean-Pierre

    2007-01-01

    An all-solid-state diffusion bonding process that exploits the eutectoid reaction between molybdenum and titanium has been developed for use in fabricating thermoelectric devices based on skutterudite compounds. In essence, the process is one of heating a flat piece of pure titanium in contact with a flat piece of pure molybdenum to a temperature of about 700 C while pushing the pieces together with a slight pressure [a few psi (of the order of 10 kPa)]. The process exploits the energy of mixing of these two metals to form a strong bond between them. These two metals were selected partly because the bonds formed between them are free of brittle intermetallic phases and are mechanically and chemically stable at high temperatures. The process is a solution of the problem of bonding hot-side metallic interconnections (denoted hot shoes in thermoelectric jargon) to titanium-terminated skutterudite n and p legs during the course of fabrication of a unicouple, which is the basic unit cell of a thermoelectric device (see figure). The hot-side operating temperature required for a skutterudite thermoelectric device is 700 C. This temperature precludes the use of brazing to attach the hot shoe; because brazing compounds melt at lower temperatures, the hot shoe would become detached during operation. Moreover, the decomposition temperature of one of the skutterudite compounds is 762 C; this places an upper limit on the temperature used in bonding the hot shoe. Molybdenum was selected as the interconnection metal because the eutectoid reaction between it and the titanium at the ends of the p and n legs has characteristics that are well suited for this application. In addition to being suitable for use in the present bonding process, molybdenum has high electrical and thermal conductivity and excellent thermal stability - characteristics that are desired for hot shoes of thermoelectric devices. The process takes advantage of the chemical potential energy of mixing between

  17. Delayed mechanical failure of silver-interlayer diffusion bonds

    SciTech Connect

    Kassner, M.E. ); Rosen, R.S.; Henshall, G.A. . Physical Metallurgy and Joining Section)

    1990-12-01

    Silver-interlayer diffusion bonds were fabricated using planar-magnetron sputtering (PMS). The bonds exhibit very high tensile strengths, despite the soft interlayer, because of the constraint by the base metal. However, these joints undergo delayed failure at relatively low tensile stresses at ambient temperatures, apparently by a ductile microvoid coalescence mechanism at the bond interfaces. Two classes of delayed tensile failure were investigated. In the first case, the applied stress does not produced any plastic deformation in the base metal, and failure appears to be controlled by time-dependent plasticity within the silver interlayer as a result of the effective stress in the interlayer. The plasticity causes cavity nucleation and, eventually, interlinkage and failure. In the second case, time-dependent plasticity is observed in base metals, and concomitant shear occurs within the softer silver under a high triaxial stress state. Here, the time-dependent plasticity of the base metal accelerates plasticity and failure in the interlayer. These models were substantiated by careful analysis of the stress and temperature dependence of the rupture times, finite element analysis of the stress state within the interlayer, and microscopy of the fracture surfaces and interfaces loaded to various fractions of the expected rupture times. These findings are applicable to bonds in which the interlayers are prepared by processes other than physical vapor deposition.

  18. Diffusion-bonded electrodes for chronic neural stimulation.

    PubMed

    Shah, Kedar G; Lee, Kye Young; Tolosa, Vanessa; Tooker, Angela; Felix, Sarah; Pannu, Satinderpall

    2014-01-01

    We report a novel method to fabricate chronic neural interfaces with the intent to combine the reliability and lifetime of bulk metal electrodes, with the miniaturization and mechanical flexibility of thin-film polymer microelectrode arrays. 10 μm thick platinum discs were laser cut from a foil into the shape of individual electrodes, and coated with gold on the backside. The discs were bonded to a microelectrode array with gold bond pads via gold-gold inter-diffusion using a flipchip bonder. Electrode bonding and adhesion was characterized using mechanical shear testing and electrical testing. Electrode performance was characterized in vitro using electrochemical impedance spectroscopy and cyclic voltammetry. Biphasic electrical pulsing experiments were conducted on the bonded electrodes to study degradation of the electrode; the preliminary results show that the electrodes can withstand at least 4,900 million pulses with no adverse electrochemical or visual degradation. Overall, this is a promising new method for fabricating chronic neural electrodes for stimulation or recording that combines the reliability of commercial bulk electrodes with the miniaturization and versatility of microfabricated technologies. PMID:25569992

  19. Diffusion Bonding and Characterization of a Dispersion Strengthened Aluminum Alloy

    NASA Astrophysics Data System (ADS)

    Cooke, Kavian Omar

    Aluminum metal matrix composites (Al-MMC's) containing silicon carbide or alumina particle reinforcements are used extensively in automotive and aircraft industries. The addition of a reinforcing phase has led to significant improvements in the mechanical properties of these alloys. However, despite substantial improvements in the properties, the lack of a reliable joining method has restricted their full potential. The differences in physical and metallurgical properties between the ceramic phase and the Al-MMC, prevents the successful application of the fusion welding processes, conventionally used for joining monolithic aluminum alloys. Therefore, alternative techniques that prevent microstructural changes in the base metal need to be developed. In this study, the transient liquid phase diffusion bonding and eutectic bonding of a particle reinforced Al 6061-MMC was investigated to identify a method that could control particle segregation within the joint and increase the final joint strength. The results showed that TLP bonding using Ni-foil was possible at 600°C for 10 minutes using a pressure of 0.01 MPa. However, characterization of the bond interface showed a wide particle segregated zone due to the "pushing effect" of the solid/liquid interface during isothermal solidification stage of bonding. The presence of this particle segregated zone was shown to cause low joint strengths. In order to overcome these problems, TLP bonding was performed using electrodeposited coatings of Ni and Ni-Al 2O3 as a way of controlling the volume of eutectic liquid formed at the joint. Theoretical and experimental work showed that the use of thin coatings was successful in reducing the width of the segregated zone formed at the joint and this had the effect of increasing joint shear strength values. Furthermore, lower bonding temperature could also be used as a method of reducing particle segregation and therefore, a Cu-Sn interlayer was used to form a eutectic bond. The

  20. Replicator dynamics with diffusion on multiplex networks

    NASA Astrophysics Data System (ADS)

    Requejo, R. J.; Díaz-Guilera, A.

    2016-08-01

    In this study we present an extension of the dynamics of diffusion in multiplex graphs, which makes the equations compatible with the replicator equation with mutations. We derive an exact formula for the diffusion term, which shows that, while diffusion is linear for numbers of agents, it is necessary to account for nonlinear terms when working with fractions of individuals. We also derive the transition probabilities that give rise to such macroscopic behavior, completing the bottom-up description. Finally, it is shown that the usual assumption of constant population sizes induces a hidden selective pressure due to the diffusive dynamics, which favors the increase of fast diffusing strategies.

  1. The diffusion bonding of silicon carbide and boron carbide using refractory metals

    SciTech Connect

    Cockeram, B.V.

    1999-10-01

    Joining is an enabling technology for the application of structural ceramics at high temperatures. Metal foil diffusion bonding is a simple process for joining silicon carbide or boron carbide by solid-state, diffusive conversion of the metal foil into carbide and silicide compounds that produce bonding. Metal diffusion bonding trials were performed using thin foils (5 {micro}m to 100 {micro}m) of refractory metals (niobium, titanium, tungsten, and molybdenum) with plates of silicon carbide (both {alpha}-SiC and {beta}-SiC) or boron carbide that were lapped flat prior to bonding. The influence of bonding temperature, bonding pressure, and foil thickness on bond quality was determined from metallographic inspection of the bonds. The microstructure and phases in the joint region of the diffusion bonds were evaluated using SEM, microprobe, and AES analysis. The use of molybdenum foil appeared to result in the highest quality bond of the metal foils evaluated for the diffusion bonding of silicon carbide and boron carbide. Bonding pressure appeared to have little influence on bond quality. The use of a thinner metal foil improved the bond quality. The microstructure of the bond region produced with either the {alpha}-SiC and {beta}-SiC polytypes were similar.

  2. The metallurgical integrity of the frit vent assembly diffusion bond

    NASA Astrophysics Data System (ADS)

    Ulrich, G. B.

    1994-06-01

    Iridium alloy clad vent sets (CVS's) are now being made by Energy Systems at the Oak Ridge Y-12 Plant. These CVS's are being made for the US Department of Energy's (NE-53) General Purpose Heat Source- Radioisotope Thermoelectric Generator (GPHS-RTG) program, which is to supply electrical power for the National Aeronautics and Space Administration's Cassini mission to Saturn. A GPHS-RTG has 72 CVS'. Each CVS encapsulates one (238)PuO2 fuel pellet. The helium gas produced from the alpha decay of the (238)Pu is vented through a nominal 0.45-mm-diam hole in the vent cup of each CVS. A frit vent assembly that is electron beam welded over the vent hole allows helium gas to escape but prevents plutonia fines from exiting. The metallurgical integrity of frit vent assemblies produced by Martin Marietta Energy Systems, Inc. (Energy Systems) were compared with those produced earlier by EG&G-Mound Applied Technology, Inc. (EG&G-MAT). Scanning electron microscope (SEM) photographs were taken (at magnifications of from 126x to 1,000x) of the starting frit vent powder and the diffusion-bonded powder in finished frit vent assemblies produced by Energy Systems and EG&G-MAT. Frit vent assemblies also were metallographically prepared and visually examined/photographed at magnifications of from 50x to 1,000x. The SEM and metallographic examinations of the particle-to-particle and particle-to-foil component diffusion bonds indicated that the Energy Systems-produced and EG&G-MAT-produced frit vent assemblies have comparable metallurgical integrity. Statistical analysis of the Energy Systems production data shows that the frit vent manufacturing yield is 91%.

  3. The metallurgical integrity of the frit vent assembly diffusion bond

    SciTech Connect

    Ulrich, G.B.

    1994-06-01

    Iridium alloy clad vent sets (CVSs) are now being made by Energy Systems at the Oak Ridge Y-12 Plant. These CVSs are being made for the US Department of Energy`s (NE-53) General Purpose Heat Source- Radioisotope Thermoelectric Generator (GPHS-RTG) program, which is to supply electrical power for the National Aeronautics and Space Administration`s Cassini mission to Saturn. A GPHS-RTG has 72 CVSs. Each CVS encapsulates one {sup 238}PuO{sub 2} fuel pellet. The helium gas produced from the alpha decay of the {sup 238}Pu is vented through a nominal 0.45-mm-diam hole in the vent cup of each CVS. A frit vent assembly that is electron beam welded over the vent hole allows helium gas to escape but prevents plutonia fines from exiting. The metallurgical integrity of frit vent assemblies produced by Martin Marietta Energy Systems, Inc. (Energy Systems) were compared with those produced earlier by EG&G-Mound Applied Technology, Inc. (EG&G-MAT). Scanning electron microscope (SEM) photographs were taken (at magnifications of from 126X to 1,000X) of the starting frit vent powder and the diffusion-bonded powder in finished frit vent assemblies produced by Energy Systems and EG&G-MAT. Frit vent assemblies also were metallographically prepared and visually examined/photographed at magnifications of from 50X to 1,000X. The SEM and metallographic examinations of the particle-to-particle and particle-to-foil component diffusion bonds indicated that the Energy Systems-produced and EG&G-MAT-produced frit vent assemblies have comparable metallurgical integrity. Statistical analysis of the Energy Systems production data shows that the frit vent manufacturing yield is 91%.

  4. Dynamics and diffusion mechanism of low-density liquid silicon

    SciTech Connect

    Shen, B.; Wang, Z. Y.; Dong, F.; Guo, Y. R.; Zhang, R. J.; Zheng, Y. X.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.; Chen, L. Y.

    2015-11-05

    A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid–liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using the classical Stillinger–Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Here, our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid–liquid phase transition such as carbon and germanium.

  5. Dynamics and diffusion mechanism of low-density liquid silicon

    DOE PAGESBeta

    Shen, B.; Wang, Z. Y.; Dong, F.; Guo, Y. R.; Zhang, R. J.; Zheng, Y. X.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.; Chen, L. Y.

    2015-11-05

    A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid–liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using themore » classical Stillinger–Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Here, our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid–liquid phase transition such as carbon and germanium.« less

  6. Protein Dynamical Transition: Role of Methyl Dynamics and Local Diffusion

    NASA Astrophysics Data System (ADS)

    Krishnan, M.; Schulz, R.; Smith, Jeremy C.

    2009-03-01

    The temperature-dependent protein dynamical transition is investigated using the Instanteous Normal mode analysis (INM) and molecular dynamics (MD) simulation of crystalline myoglobin and Toxin II. The onset of anharmonic dynamics in myoglobin is observed at 150 K, far below the much-studied solvent-activated dynamical transition at 220 K. A significant fraction of methyl groups exhibit nanosecond anharmonic rotational jump diffusion at 150 K indicating the essential role of methyl dynamics in the low-temperature onset of anharmonic protein dynamics. The methyl groups that exhibit many rotational excitations are located near xenon cavities, suggesting that cavities in proteins act as activation centers of anharmonic dynamics. INM analysis of Toxin II indicates the presence of non-zero barrier-crossing, diffusive degrees of freedom accessible to the protein below the dynamical transition. The number of these diffusive degrees of freedom increases abruptly at the dynamical transition. In summary, the present investigation suggests that local diffusive processes (for example, methyl dynamics) are activated at low temperatures (much below 220 K) leading to global diffusive protein dynamics (this involves excitation of many protein atoms) at the dynamical transition.

  7. Fluorescence Correlation Spectroscopy to Study Diffusion of Polymer Chains within Layered Hydrogen-Bonded Polymer Films

    NASA Astrophysics Data System (ADS)

    Pristinski, Denis; Kharlampieva, Evguenia; Sukhishvili, Svetlana

    2002-03-01

    Fluorescence Correlation Spectroscopy (FCS) has been used to probe molecular motions within polymer multilayers formed by hydrogen-bonding sequential self-assembly. Polyethylene glycol (PEG) molecules were end-labeled with the fluorescent tags, and self-assembled with polymethacrylic acid (PMAA) using layer-by-layer deposition. We have found that molecules included in the top adsorbed layer have significant mobility at the millisecond time scale, probably due to translational diffusion. However, their dynamics deviate from classical Brownian motion with a single diffusion time. Possible reasons for the deviation are discussed. We found that motions were significantly slowed with increasing depth within the PEG/PMAA multilayer. This phenomena occured in a narrow pH range around 4.0 in which intermolecular interactions were relatively weak.

  8. Statics and dynamics of magnetocapillary bonds

    NASA Astrophysics Data System (ADS)

    Lagubeau, Guillaume; Grosjean, Galien; Darras, Alexis; Lumay, Geoffroy; Hubert, Maxime; Vandewalle, Nicolas

    2016-05-01

    When ferromagnetic particles are suspended at an interface under magnetic fields, dipole-dipole interactions compete with capillary attraction. This combination of forces has recently given promising results towards controllable self-assemblies as well as low-Reynolds-number swimming systems. The elementary unit of these assemblies is a pair of particles. Although equilibrium properties of this interaction are well described, the dynamics remain unclear. In this paper, the properties of magnetocapillary bonds are determined by probing them with magnetic perturbations. Two deformation modes are evidenced and discussed. These modes exhibit resonances whose frequencies can be detuned to generate nonreciprocal motion. A model is proposed that can become the basis for elaborate collective behaviors.

  9. Diffusion bonding of Ti coated Zircaloy-4 and 316-L stainless steel

    SciTech Connect

    Akhter, J.I. Ahmad, M.; Ali, G.

    2009-03-15

    Diffusion bonding of Zircaloy-4 and Type 316-L stainless steel was carried out by coating the joining surfaces with Ti to minimize the interlayer effect. Bonding heat treatments were carried out in vacuum at 1000 deg. C for 4 h and 1050 deg. C for 1 h. The microstructure of the diffusion zone was investigated by scanning electron microscopy and the phases in the diffusion zone were analyzed by energy dispersive spectroscopy. It is observed that Ti coating at the interface produced a dendritic structure in the diffusion zone formed in the Zircaloy-4. The concentration of the dendrites increases with an increase in bonding temperature.

  10. Modeling and experimental evaluation of the diffusion bonding of the oxide dispersion strengthened steel PM2000

    NASA Astrophysics Data System (ADS)

    Sittel, Wiebke; Basuki, Widodo W.; Aktaa, Jarir

    2015-10-01

    A modeling based optimization process of the solid state diffusion bonding is presented for joining ferritic oxide dispersion strengthened steels PM2000. An optimization study employing varying bonding temperatures and pressures results in almost the same strength and toughness of the bonded compared to the as received material. TEM investigations of diffusion bonded samples show a homogeneous distribution of oxide particles at the bonding seam similar to that in the bulk. Hence, no loss in strength or creep resistance due to oxide particle agglomeration is found, as verified by the mechanical properties observed for the joint.

  11. Si-H bond dynamics in hydrogenated amorphous silicon

    NASA Astrophysics Data System (ADS)

    Scharff, R. Jason; McGrane, Shawn D.

    2007-08-01

    The ultrafast structural dynamics of the Si-H bond in the rigid solvent environment of an amorphous silicon thin film is investigated using two-dimensional infrared four-wave mixing techniques. The two-dimensional infrared (2DIR) vibrational correlation spectrum resolves the homogeneous line shapes ( <2.5cm-1 linewidth) of the 0→1 and 1→2 vibrational transitions within the extensively inhomogeneously broadened ( 78cm-1 linewidth) Si-H vibrational band. There is no spectral diffusion evident in correlation spectra obtained at 0.2, 1, and 4ps waiting times. The Si-H stretching mode anharmonic shift is determined to be 84cm-1 and decreases slightly with vibrational frequency. The 1→2 linewidth increases with vibrational frequency. Frequency dependent vibrational population times measured by transient grating spectroscopy are also reported. The narrow homogeneous line shape, large inhomogeneous broadening, and lack of spectral diffusion reported here present the ideal backdrop for using a 2DIR probe following electronic pumping to measure the transient structural dynamics implicated in the Staebler-Wronski degradation [Appl. Phys. Lett. 31, 292 (1977)] in a-Si:H based solar cells.

  12. The dynamics of unsteady detonation with diffusion

    SciTech Connect

    Aslam, Tariq Dennis; Romick, Christopher; Powers, Joseph

    2010-01-01

    Here we consider an unsteady detonation with diffusion included. This introduces an interaction between the reaction length scales and diffusion length scales. Detailed kinetics introduce multiple length scales as shown though the spatial eigenvalue analysis of hydrogen-oxygen system; the smallest length scale is {approx} 10{sup 7} m and the largest {approx} 10{sup -2} m; away from equilibrium, the breadth can be larger. In this paper, we consider a simpler set of model equations, similar to the inviscid reactive compressible fluid equations, but include diffusion (in the form of thermal/energy, momentum, and mass diffusion). We will seek to reveal how the complex dynamics already discovered in one-step systems in the inviscid limit changes with the addition of diffusion.

  13. Diffusion of small molecules in polymer nanocomposites: relationship between local free volume dynamics and penetrant diffusivity

    NASA Astrophysics Data System (ADS)

    Pryamitsyn, Victor; Ganesan, Venkat

    2011-03-01

    Polymer membranes are widely used as barrier or gas/vapors separation materials. Recent experiments have demonstrated that the barrier properties of the polymer nanocomposites (PNC) dramatically different from pure polymer. Usually such properties are quantified by the permeability P of the material to a penetrant which consists of two contributions: the penetrant solubility S and diffusivity D : P = S D In present work we only discuss term D . We use the Bond Fluctuation Model, which allows us to model the diffusivity of the penetrant, the dynamics of the polymer and the dynamics of the polymer free volume in a single framework. We modeled PNC's at different particle load and the penetrant size and found that addition of nanoparticles increseses the penetrant diffusivity and selectivity to the penetrant size. This increase is attributed to the free volume increase and the acceleration of the free volume relaxation in PNC relatively to the pure polymer. We have compared the penetrant diffusivity in a rubbery and glassy PNC's and found than the effect of the PNC load on diffusivity and selectivity is much stronger for the glassy system which is due to rubbery system D is controlled by the rate of matrix free volume relaxation and in glassy regime it is controlled by the static free volume percolation, which is more sensitive to the PNC load.

  14. The application of diffusion bonding in the manufacture of aeroengine components

    NASA Astrophysics Data System (ADS)

    Fitzpatrick, J. A.

    Rolls-Royce has developed and optimized diffusion bonding processes for the manufacture of advanced titanium alloy aeroengine structures and components. Both categories of the joining technique - 'liquid-phase' and 'solid-state' - are being applied in the production of both static fabrications and complex rotating parts. In order to utilize diffusion bonding processes in a production environment, the process parameters which contribute to consistent formation of joints of the required strength have been critically examined. Process variables include temperature, pressure, time, surface roughness and, in the case of liquid-phase diffusion bonding, interlayer composition, density and thickness. Mechanical testing (tensile, impact and fatigue) complemented by metallography has predominantly been used to identify the permitted variations in the processes for the realistic and economical production manufacture of high quality lightweight aeroengine fabrications. The development of a high integrity bond via optimized diffusion bonding processes has been fundamental to the development of Rolls-Royce's unique wide chord fan design concept.

  15. Developing A Laser Shockwave Model For Characterizing Diffusion Bonded Interfaces

    SciTech Connect

    James A. Smith; Jeffrey M. Lacy; Barry H. Rabin

    2014-07-01

    12. Other advances in QNDE and related topics: Preferred Session Laser-ultrasonics Developing A Laser Shockwave Model For Characterizing Diffusion Bonded Interfaces 41st Annual Review of Progress in Quantitative Nondestructive Evaluation Conference QNDE Conference July 20-25, 2014 Boise Centre 850 West Front Street Boise, Idaho 83702 James A. Smith, Jeffrey M. Lacy, Barry H. Rabin, Idaho National Laboratory, Idaho Falls, ID ABSTRACT: The US National Nuclear Security Agency has a Global Threat Reduction Initiative (GTRI) which is assigned with reducing the worldwide use of high-enriched uranium (HEU). A salient component of that initiative is the conversion of research reactors from HEU to low enriched uranium (LEU) fuels. An innovative fuel is being developed to replace HEU. The new LEU fuel is based on a monolithic fuel made from a U-Mo alloy foil encapsulated in Al-6061 cladding. In order to complete the fuel qualification process, the laser shock technique is being developed to characterize the clad-clad and fuel-clad interface strengths in fresh and irradiated fuel plates. The Laser Shockwave Technique (LST) is being investigated to characterize interface strength in fuel plates. LST is a non-contact method that uses lasers for the generation and detection of large amplitude acoustic waves to characterize interfaces in nuclear fuel plates. However the deposition of laser energy into the containment layer on specimen’s surface is intractably complex. The shock wave energy is inferred from the velocity on the backside and the depth of the impression left on the surface from the high pressure plasma pulse created by the shock laser. To help quantify the stresses and strengths at the interface, a finite element model is being developed and validated by comparing numerical and experimental results for back face velocities and front face depressions with experimental results. This paper will report on initial efforts to develop a finite element model for laser

  16. Fabrication of joint Bi-2223/Ag superconducting tapes with BSCCO superconducting powders by diffusion bonding

    NASA Astrophysics Data System (ADS)

    Guo, Wei; Zou, Guisheng; Wu, Aiping; Zhou, Fangbing; Ren, Jialie

    2010-05-01

    61-Filaments Bi-2223/Ag superconducting tapes have been successfully joined with BSCCO superconducting powder interlayer by diffusion bonding. The electrical properties of the diffusion bonding joints were tested by standard four probe method and the microstructures of the joints were also examined by SEM. Additionally, the phase constituents of the superconducting powders between the tapes before and after bonding process were evaluated by XRD analysis. The result shows that the diffusion bonding joints are superconductive. The microstructures of the joint display a good bonding with no cracks and discontinuities. The joining zones are mainly composed of Bi-2223 phase, Bi-2212 phase and a small amount of CuO, Ca 2PbO 4. At last, the phase transformations of the superconducting powders in the bonding process are discussed.

  17. A Batch Wafer Scale LIGA Assembly and Packaging Technique vai Diffusion Bonding

    SciTech Connect

    Christenson, T.R.; Schmale, D.T.

    1999-01-27

    A technique using diffusion bonding (or solid-state welding) has been used to achieve batch fabrication of two- level nickel LIGA structures. Interlayer alignment accuracy of less than 1 micron is achieved using press-fit gauge pins. A mini-scale torsion tester was built to measure the diffusion bond strength of LIGA formed specimens that has shown successful bonding at temperatures of 450"C at 7 ksi pressure with bond strength greater than 100 Mpa. Extensions to this basic process to allow for additional layers and thereby more complex assemblies as well as commensurate packaging are discussed.

  18. Dynamics of Hydrogen-Bonded Supramolecular Polymers

    NASA Astrophysics Data System (ADS)

    Buhler, Eric; Candau, Jean; Kolomiets, Elena; Lehn, Jean-Marie

    2010-03-01

    Supramolecular polymers formed from molecular recognition directed association between monomers bearing complementary hydrogen bonding groups were studied by rheology, small-angle neutron and light scattering experiments. The semiflexible fibers consist of few aggregated monomolecular wires. At T= 25 C the formation of branched aggregates occurs around the crossover concentration, C^*, between the dilute and semi-dilute regimes, whereas the classical behaviour of equilibrium polymers is observed at T=65 C. For semi-dilute solutions the steady-state flow curves showed a shear banding type instability, namely the occurrence of a stress plateau σp above a critical shear rate γ̂c. The values of σp and γ̂c were found to be of the same order of magnitude as those of the elastic plateau modulus and the inverse stress relaxation time, respectively. The above features are in agreement with the theoretical predictions based on the reptation model. Dynamic light scattering experiments showed the presence in the autocorrelation function of the concentration fluctuations of a slow viscoelastic relaxation process that is likely to be of Rouse type.

  19. Diffusion bonding and brazing of high purity copper for linear collider accelerator structures

    NASA Astrophysics Data System (ADS)

    Elmer, J. W.; Klingmann, J.; van Bibber, K.

    2001-05-01

    Diffusion bonding and brazing of high purity copper were investigated to develop procedures for joining precision machined copper components for the Next Linear Collider (NLC). Diffusion bonds were made over a range of temperatures from 400 °C to 1000 °C, under two different loading conditions [3.45 kPa (0.5 psi) and 3.45 MPa (500 psi)], and on two different diamond machined surface finishes. Brazes were made using pure silver, pure gold, and gold-nickel alloys, and different heating rates produced by both radiation and induction heating. Braze materials were applied by both physical vapor deposition (PVD) and conventional braze alloy shims. Results of the diffusion bonding experiments showed that bond strengths very near that of the copper base metal could be made at bonding temperatures of 700 °C or higher at 3.45 MPa bonding pressure. At lower temperatures, only partial strength diffusion bonds could be made. At low bonding pressures (3.45 kPa), full strength bonds were made at temperatures of 800 °C and higher, while no bonding (zero strength) was observed at temperatures of 700 °C and lower. Observations of the fracture surfaces of the diffusion bonded samples showed the effects of surface finish on the bonding mechanism. These observations clearly indicate that bonding began by point asperity contact, and flatter surfaces resulted in a higher percentage of bonded area under similar bonding conditions. Results of the brazing experiments indicated that pure silver worked very well for brazing under both conventional and high heating rate scenarios. Similarly, pure silver brazed well for both the PVD layers and the braze alloy shims. The gold and gold-containing brazes had problems, mainly due to the high diffusivity of gold in copper. These problems led to the necessity of overdriving the temperature to ensure melting, the presence of porosity in the joint, and very wide braze joints. Based on the overall findings of this study, a two-step joining method

  20. Diffusion bonding and its application to manufacturing. [for joining of metal parts

    NASA Technical Reports Server (NTRS)

    Spurgeon, W. M.

    1972-01-01

    In its simplest form diffusion bonding is accomplished by placing clean metal surfaces together under a sufficient load and heating. The natural interatomic attractive force between atoms transforms the interface into a natural grain boundary. Therefore, in principle, the properties of the bond area are identical to those of the parent metal. Other advantages of diffusion bonding over conventional methods of bonding include freedom from residual stresses, excessive deformation, foreign metals, or changed crystal structures. Stainless steels, nickel-base superalloys, and aluminum alloys have all been successfully joined. Complex hardware, including integrated flueric devices, jet engine servovalves, and porous woven structures have been fabricated. The processing involved is discussed, along with such theoretical considerations as the role of metal surfaces, the formation of metal contact junctions, and the mechanisms of material transport in diffusion bonding.

  1. In-process oxidation protection in fluxless brazing or diffusion bonding of aluminum alloys

    NASA Technical Reports Server (NTRS)

    Okelly, K. P.; Featherston, A. B.

    1974-01-01

    Aluminum is cleaned of its oxide coating and is sealed immediately with polymeric material which makes it suitable for fluxless brazing or diffusion bonding. Time involved between cleaning and brazing is no longer critical factor.

  2. Method of fluxless brazing and diffusion bonding of aluminum containing components

    NASA Technical Reports Server (NTRS)

    Featherston, A. B.; Okelly, K. P. (Inventor)

    1976-01-01

    A method of diffusion bonding and fluxless brazing of aluminum containing components is reported. The aluminum surfaces are freed of any aluminum oxide coating and are coated with a polymeric sealer which can be thermally removed leaving essentially no residue. The polymeric sealer is being removed in a substantially oxygen free environment, and the aluminum components are then being brazed or diffusion bonded without the use of a flux to remove oxide coating.

  3. A Diffusive Strategic Dynamics for Social Systems

    NASA Astrophysics Data System (ADS)

    Agliari, Elena; Burioni, Raffaella; Contucci, Pierluigi

    2010-05-01

    We propose a model for the dynamics of a social system, which includes diffusive effects and a biased rule for spin-flips, reproducing the effect of strategic choices. This model is able to mimic some phenomena taking place during marketing or political campaigns. Using a cost function based on the Ising model defined on the typical quenched interaction environments for social systems (Erdös-Renyi graph, small-world and scale-free networks), we find, by numerical simulations, that a stable stationary state is reached, and we compare the final state to the one obtained with standard dynamics, by means of total magnetization and magnetic susceptibility. Our results show that the diffusive strategic dynamics features a critical interaction parameter strictly lower than the standard one. We discuss the relevance of our findings in social systems.

  4. Diffusion bonding of IN 718 to VM 350 grade maraging steel

    NASA Technical Reports Server (NTRS)

    Crosby, S. R.; Biederman, R. R.; Reynolds, C. C.

    1972-01-01

    Diffusion bonding studies have been conducted on IN 718, VM 350 and the dissimilar alloy couple, IN 718 to maraging steel. The experimental processing parameters critical to obtaining consistently good diffusion bonds between IN 718 and VM 350 were determined. Interrelationships between temperature, pressure and surface preparation were explored for short bending intervals under vacuum conditions. Successful joining was achieved for a range of bonding cycle temperatures, pressures and surface preparations. The strength of the weaker parent material was used as a criterion for a successful tensile test of the heat treated bond. Studies of VM-350/VM-350 couples in the as-bonded condition showed a greater yielding and failure outside the bond region.

  5. Minimal model for dynamic bonding in colloidal transient networks

    NASA Astrophysics Data System (ADS)

    Krinninger, Philip; Fortini, Andrea; Schmidt, Matthias

    2016-04-01

    We investigate a model for colloidal network formation using Brownian dynamics computer simulations. Hysteretic springs establish transient bonds between particles with repulsive cores. If a bonded pair of particles is separated by a cutoff distance, the spring vanishes and reappears only if the two particles contact each other. We present results for the bond lifetime distribution and investigate the properties of the van Hove dynamical two-body correlation function. The model displays crossover from fluidlike dynamics, via transient network formation, to arrested quasistatic network behavior.

  6. Dynamic fracture toughnesses of reaction-bonded silicon nitride

    NASA Technical Reports Server (NTRS)

    Kobayashi, A. S.; Emery, A. F.; Liaw, B. M.

    1983-01-01

    The room-temperature dynamic fracture response of reaction-bonded silicon nitride is investigated using a hybrid experimental-numerical procedure. In this procedure, experimentally determined crack velocities are utilized to drive a dynamic finite-element code or dynamic finite-difference code in its generation mode in order to extract numerically the dynamic stress intensity factor of the fracturing specimen. Results show that the dynamic fracture toughness vs crack velocity relations of the two reaction-bonded silicon nitrides do not follow the general trend in those relations of brittle polymers and steel. A definite slow crack velocity during the initial phase of dynamic crack propagation is observed in reaction-bonded silicon nitride, which results in a nonunique dynamic fracture toughness vs crack velocity relation. In addition, it is found that a propagating crack will continue to propagate under a static stress intensity factor substantially lower than K(IC).

  7. The fabrication of all-silicon micro gas chromatography columns using gold diffusion eutectic bonding

    NASA Astrophysics Data System (ADS)

    Radadia, A. D.; Salehi-Khojin, A.; Masel, R. I.; Shannon, M. A.

    2010-01-01

    Temperature programming of gas chromatography (GC) separation columns accelerates the elution rate of chemical species through the column, increasing the speed of analysis, and hence making it a favorable technique to speedup separations in microfabricated GCs (micro-GC). Temperature-programmed separations would be preferred in an all-silicon micro-column compared to a silicon-Pyrex® micro-column given that the thermal conductivity and diffusivity of silicon is 2 orders of magnitude higher than Pyrex®. This paper demonstrates how to fabricate all-silicon micro-columns that can withstand the temperature cycling required for temperature-programmed separations. The columns were sealed using a novel bonding process where they were first bonded using a gold eutectic bond, then annealed at 1100 °C to allow gold diffusion into silicon and form what we call a gold diffusion eutectic bond. The gold diffusion eutectic-bonded micro-columns when examined using scanning electron microscopy (SEM), scanning acoustic microscopy (SAM) and blade insertion techniques showed bonding strength comparable to the previously reported anodic-bonded columns. Gas chromatography-based methane injections were also used as a novel way to investigate proper sealing between channels. A unique methane elution peak at various carrier gas inlet pressures demonstrated the suitability of gold diffusion eutectic-bonded channels as micro-GC columns. The application of gold diffusion eutectic-bonded all-silicon micro-columns to temperature-programmed separations (120 °C min-1) was demonstrated with the near-baseline separation of n-C6 to n-C12 alkanes in 35 s.

  8. Diffusion bonding of beryllium to CuCrZr for ITER applications.

    SciTech Connect

    Cadden, Charles H.; Puskar, Joseph David; Goods, Steven Howard

    2008-08-01

    Low temperature diffusion bonding of beryllium to CuCrZr was investigated for fusion reactor applications. Hot isostatic pressing was accomplished using various metallic interlayers. Diffusion profiles suggest that titanium is effective at preventing Be-Cu intermetallics. Shear strength measurements suggest that acceptable results were obtained at temperatures as low as 540C.

  9. Diffusion Dynamics in a Tevatron Store

    SciTech Connect

    Sen, Tanaji; /Fermilab

    2011-09-01

    A separator failure during a store in 2002 led to a drop in luminosity, to increased emittance growth and to a drop in beam lifetimes. We show that a simple diffusion model can be used to explain the changes in beam lifetimes. Emittance growth of beams when they are in collision occurs due to many sources: beam-beam interactions, magnetic nonlinearities, intra-beam scattering, scattering off the residual gas and possibly others. The dynamics of the emittance growth is complicated and it depends strongly on the tunes. It is not always clear that the dynamics can be described by a diffusion process at all particle amplitudes in each beam. However in one store early in Run II, there was a sudden drop in a separator voltage in the Tevatron and the subsequent enhanced emittance growth and intensity lifetime drop could be described by a simple diffusion model. In this report we analyze the luminosity drop, compare the measured value with the expected drop and analyze the change in beam lifetimes. We show how a simple model of diffusive emittance growth and a change in physical aperture provides a quantitative explanation for the change in lifetimes.

  10. The use of in-situ dilatometry in diffusion bonding studies

    SciTech Connect

    Tilford, S.; Ashworth, M.A.; Jacobs, M.H.

    1996-12-31

    The paper presents the results obtained from a study of the fundamental processes involved in HIP diffusion bonding with particular reference to the use of an in-situ dilatometer. The paper describes the operation of the dilatometer itself and its practical application to diffusion bonding of materials. The dilatometer has been used as an aid to identify the onset of plastic deformation in conjunction with a series of HIP cycles interrupted at selected points in the process cycle. The effect of temperature and pressure on process kinetics has also been investigated. The degree of diffusion bonding and the shape of the residual porosity has been determined by metallographic examination of bond cross-sections and by SEM and topographical analyses of fracture surfaces.

  11. Diffusion bonding of 410 stainless steel to copper using a nickel interlayer

    SciTech Connect

    Sabetghadam, H.; Hanzaki, A. Zarei; Araee, A.

    2010-06-15

    In the present work, plates of stainless steel (grade 410) were joined to copper ones through a diffusion bonding process using a nickel interlayer at a temperature range of 800-950 deg. C. The bonding was performed through pressing the specimens under a 12-MPa compression load and a vacuum of 10{sup -4} torr for 60 min. The results indicated the formation of distinct diffusion zones at both Cu/Ni and Ni/SS interfaces during the diffusion bonding process. The thickness of the reaction layer in both interfaces was increased by raising the processing temperature. The phase constitutions and their related microstructure at the Cu/Ni and Ni/SS diffusion bonding interfaces were studied using optical microscopy, scanning electron microscopy, X-ray diffraction and elemental analyses through energy dispersive spectrometry. The resulted penetration profiles were examined using a calibrated electron probe micro-analyzer. The diffusion transition regions near the Cu/Ni and Ni/SS interfaces consist of a complete solid solution zone and of various phases based on (Fe, Ni), (Fe, Cr, Ni) and (Fe, Cr) chemical systems, respectively. The diffusion-bonded joint processed at 900 deg. C showed the maximum shear strength of about 145 MPa. The maximum hardness was obtained at the SS-Ni interface with a value of about 432 HV.

  12. Diffuse-dynamic multiparameter diffractometry: A review

    NASA Astrophysics Data System (ADS)

    Molodkin, V. B.; Shpak, A. P.; Kovalchuk, M. V.; Nosik, V. L.; Machulin, V. F.

    2010-12-01

    The results reported at the Conference on Application of X-Rays, Synchrotron Radiation, Neutrons, and Electrons in Nano-, Bio-, Information-, and Cognitive Technologies (RSNE-NBIC 2009) are briefly reviewed. This review is based on a cycle of studies [1-6] where a new method for studying the structure of real crystals—diffuse-dynamic multiparameter diffractometry (DDMD)—was proposed and substantiated.

  13. LAMMPS framework for dynamic bonding and an application modeling DNA

    NASA Astrophysics Data System (ADS)

    Svaneborg, Carsten

    2012-08-01

    We have extended the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to support directional bonds and dynamic bonding. The framework supports stochastic formation of new bonds, breakage of existing bonds, and conversion between bond types. Bond formation can be controlled to limit the maximal functionality of a bead with respect to various bond types. Concomitant with the bond dynamics, angular and dihedral interactions are dynamically introduced between newly connected triplets and quartets of beads, where the interaction type is determined from the local pattern of bead and bond types. When breaking bonds, all angular and dihedral interactions involving broken bonds are removed. The framework allows chemical reactions to be modeled, and use it to simulate a simplistic, coarse-grained DNA model. The resulting DNA dynamics illustrates the power of the present framework. Catalogue identifier: AEME_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEME_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence No. of lines in distributed program, including test data, etc.: 2 243 491 No. of bytes in distributed program, including test data, etc.: 771 Distribution format: tar.gz Programming language: C++ Computer: Single and multiple core servers Operating system: Linux/Unix/Windows Has the code been vectorized or parallelized?: Yes. The code has been parallelized by the use of MPI directives. RAM: 1 Gb Classification: 16.11, 16.12 Nature of problem: Simulating coarse-grain models capable of chemistry e.g. DNA hybridization dynamics. Solution method: Extending LAMMPS to handle dynamic bonding and directional bonds. Unusual features: Allows bonds to be created and broken while angular and dihedral interactions are kept consistent. Additional comments: The distribution file for this program is approximately 36 Mbytes and therefore is not delivered directly

  14. Origin of diffusion in Hamiltonian dynamics

    SciTech Connect

    Benisti, D.; Escande, D.F.

    1997-05-01

    Without invoking any kind of {open_quotes}loss of memory{close_quotes} hypothesis, a diffusion equation is derived for the Hamiltonian dynamics defined by H=p{sup 2}/2+(K/4{pi}{sup 2}){summation}{sub m={minus}M}{sup M}cos(q{minus}mt+{var_phi}{sub m}), where the {var_phi}{sub m}s are fixed random phases. The key point of the derivation is a property of locality for the waves inducing transport. Using perturbation theory, it is shown that only waves whose phase velocities satisfy {vert_bar}m{minus}p(t){vert_bar}{le}{alpha}(K/4{pi}{sup 2}){sup 2/3}, where {alpha} is a constant, approximately 5, play a relevant role for the statistical properties of the dynamics. This implies scaling properties for the dynamics, and leads to the understanding of the origin of force decorrelation and of diffusion, and to the prediction of their occurrence in time. Moreover, the convergence of the diffusion coefficient to its quasilinear value when K{r_arrow}{infinity} is shown, and is interpreted as the consequence of the crossover between two regimes of decorrelation that are of different natures. {copyright} {ital 1997 American Institute of Physics.}

  15. Diffusion bonding of a superplastic Inconel 718SPF superalloy by electroless nickel plating

    SciTech Connect

    Yeh, M.S.; Chang, C.B.; Chuang, T.H.

    2000-02-01

    Although intimate contact can be obtained for diffusion bonding of a superplastic Inconel 718SPF superalloy under a low pressure of 7 MPa, the precipitates formed at the interface retarded achievement of a sound joint. The shear strength was only 41.5 MPa for an overlap length of 12 T (T = 1.3 mm, sheet thickness). The diffusion bondability of t his Inconel 718SPF superalloy was enhanced by electroless nickel plating. In this situation, the bonding shear strength increased to 70.4 MPa for the same overlap length of 12 T under the same bonding condition, regardless of the roughness of the surface to be bonded. Upon decreasing the overlap length from 12 to 6T, the bonding strength remained constant.

  16. Dynamics of the chemical bond: inter- and intra-molecular hydrogen bond.

    PubMed

    Arunan, Elangannan; Mani, Devendra

    2015-01-01

    In this discussion, we show that a static definition of a 'bond' is not viable by looking at a few examples for both inter- and intra-molecular hydrogen bonding. This follows from our earlier work (Goswami and Arunan, Phys. Chem. Chem. Phys. 2009, 11, 8974) which showed a practical way to differentiate 'hydrogen bonding' from 'van der Waals interaction'. We report results from ab initio and atoms in molecules theoretical calculations for a series of Rg∙∙∙HX complexes (Rg=He/Ne/Ar and X=F/Cl/Br) and ethane-1,2-diol. Results for the Rg∙∙∙HX/DX complexes show that Rg∙∙∙DX could have a 'deuterium bond' even when Rg∙∙∙HX is not 'hydrogen bonded', according to the practical criterion given by Goswami and Arunan. Results for ethane-1,2-diol show that an 'intra-molecular hydrogen bond' can appear during a normal mode vibration which is dominated by the OO stretching, though a 'bond' is not found in the equilibrium structure. This dynamical 'bond' formation may nevertheless be important in ensuring the continuity of electron density across a molecule. In the former case, a vibration 'breaks' an existing bond and in the later case, a vibration leads to 'bond' formation. In both cases, the molecule/complex stays bound irrespective of what happens to this 'hydrogen bond'. Both these cases push the borders on the recent IUPAC recommendation on hydrogen bonding (Arunan et al. Pure. Appl. Chem. 2011, 83 1637) and justify the inclusive nature of the definition. PMID:25627627

  17. The effect of hydrogen bonds on diffusion mechanism of water inside single-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Chen, Qu; Wang, Qi; Liu, Ying-Chun; Wu, Tao

    2014-06-01

    Nanopores can serve as a molecule channel for transport of fluid, where water diffusion differs remarkably from that of simple particles. Hydrogen bonds play an essential role in the diffusion anomaly. Detailed investigations are carried out on the systems of rigid (6, 6), (7, 7), (8, 8), (9, 9), and (10, 10) armchair carbon nanotubes, solvated with Lennard-Jones water fluids. The role of hydrogen bonds is examined by diffusivity statistics and animation snapshots. It is found that in small (6,6) CNT, hydrogen bonds tend to aggregate water into a wire and lead to rapid collective drift. Confinement can stabilize the hydrogen bond of water molecules and enhance its lifetime. In relatively smaller CNTs, the diffusion mechanism could be altered by the temperature. Moreover, in larger nanotubes hydrogen bonding network allows the water to form regional concentrated clusters. This allows water fluid in extremely low density exhibit rather slow self-diffusion motion. This fundamental study attempts to provide insights in understanding nanoscale delivery system in aqueous solution.

  18. Dynamical Crossover in Hot Dense Water: The Hydrogen Bond Role.

    PubMed

    Ranieri, Umbertoluca; Giura, Paola; Gorelli, Federico A; Santoro, Mario; Klotz, Stefan; Gillet, Philippe; Paolasini, Luigi; Koza, Michael Marek; Bove, Livia E

    2016-09-01

    We investigate the terahertz dynamics of liquid H2O as a function of pressure along the 450 K isotherm, by coupled quasielastic neutron scattering and inelastic X-ray scattering experiments. The pressure dependence of the single-molecule dynamics is anomalous in terms of both microscopic translation and rotation. In particular, the Stokes-Einstein-Debye equations are shown to be violated in hot water compressed to the GPa regime. The dynamics of the hydrogen bond network is only weakly affected by the pressure variation. The time scale of the structural relaxation driving the collective dynamics increases by a mere factor of 2 along the investigated isotherm, and the structural relaxation strength turns out to be almost pressure independent. Our results point at the persistence of the hydrogen bond network in hot dense water up to ice VII crystallization, thus questioning the long-standing perception that hydrogen bonds are broken in liquid water under the effect of compression. PMID:27479235

  19. Dynamic Ordering and Phase Segregation in Hydrogen-Bonded Polymers.

    PubMed

    Chen, Senbin; Binder, Wolfgang H

    2016-07-19

    Hydrogen bonds (H-bonds) constitute highly relevant structural units of molecular self-assembly. They bridge biological and synthetic sciences, implementing dynamic properties into materials and molecules, not achieved via purely covalent bonds. Phase segregation on the other hand represents another important assembly principle, responsible for, e.g., cell compartimentation, membrane-formation, and microphase segregation in polymers. Yet, despite the expanding elegant synthetic strategies of supramolecular polymers, the investigation of phase behavior of macromolecules driven by H-bonding forces still remains in its infancy. Compared to phase segregation arising from covalently linked block copolymers, the generation of phase segregated nanostructures via supramolecular polymers facilitates the design of novel functional materials, such as those with stimuli-responsive, self-healing, and erasable-material properties. We here discuss the phase segregation of H-bonding polymers in both the solution and solid state, wherein the molecular recognition elements are based on multiple H-bonding moieties, such as thymine/2,6-diamino-pyridine (THY/DAP), thymine/diamino triazine (THY/DAT), and barbiturate/Hamilton wedge (Ba/HW) elements. The specific aggregation of a series of different H-bonding polymers in solution, both linear and dendritic polymers, bearing heterocomplementary H-bonding moieties are described, in particular focusing on the issue of phase segregation. The exploitation of H-bonded supramolecular dendrons with segregating polymer chains leads to the formation of three-phase segregated hierarchical micelles in solution, purely linking the components via H-bonds, in turn displaying a versatile spectrum of segregated morphologies. We also focus on segregation effects of H-bonded amorphous and crystalline polymers: thus the formation of nanostructures, such as disordered micelles and well-ordered body centered cubic (BCC) packed spheres from telechelic polymers

  20. Diffusion bonding titanium to stainless steel using Nb/Cu/Ni multi-interlayer

    SciTech Connect

    Li Peng; Li Jinglong; Xiong Jiangtao; Zhang Fusheng; Raza, Syed Hamid

    2012-06-15

    By using Nb/Cu/Ni structure as multi-interlayer, diffusion bonding titanium to austenitic stainless steel has been conducted. The effects of bonding temperature and bonding time on the interfacial microstructure were analyzed by scanning electron microscope equipped with energy dispersive spectroscope, and the joint strength was evaluated by tensile test. The results showed that Ni atoms aggregated at the Cu-Nb interface, which promoted Cu solution in Nb. This phenomenon forms a Cu-Nb solution strengthening effect. However, such effect would decay by using long bonding time that dilutes Ni atom aggregation, or be suppressed by using high bonding temperature that embrittles the Cu-Nb interface due to the formation of large grown intermetallic compounds. The sound joint was obtained by promoted parameters as 850 Degree-Sign C for 30-45 min, under which a bonding strength around 300 MPa could be obtained. - Highlights: Black-Right-Pointing-Pointer Titanium was diffusion bonded to stainless steel using Nb/Cu/Ni multi-interlayer. Black-Right-Pointing-Pointer The effects of bonding parameters on microstructure and joint strength were studied. Black-Right-Pointing-Pointer Nickel aggregation promotes Cu solution in Nb which can strengthen the joint. Black-Right-Pointing-Pointer The sound joint with strength of around 300 MPa was obtained by promoted parameters.

  1. Effect of Surface Preparation on CLAM/CLAM Hot Isostatic Pressing diffusion bonding joints

    NASA Astrophysics Data System (ADS)

    Li, C.; Huang, Q.; Zhang, P.

    2009-04-01

    Surface preparation is essential for the Hot Isostatic Pressing (HIP) diffusion bonding of RAFM steels. Hot Isostatic Pressing (HIP) diffusion bonding experiments on China Low Activation Martensitic (CLAM) steel was performed to study the effect of surface preparation. A few approaches such as hand lapping, dry-milling and grinding etc., were used to prepare the faying surfaces of the HIP joints. Different sealing techniques were used as well. The HIP parameters were 150 MPa/3 h/1150 °C. After post HIP heat treatment (PHHT), the tensile and Charpy impact tests were carried out. The results showed that hand lapping was not suitable to prepare the faying surfaces of HIP diffusion bonding specimens although the surface roughness by hand lapping was very low.

  2. Diffusion Bonding of Silicon Carbide for a Micro-Electro-Mechanical Systems Lean Direct Injector

    NASA Technical Reports Server (NTRS)

    Halbig, Michael C.; Singh, Mrityunjay; Shpargel, Tarah P.; Kiser, James D.

    2006-01-01

    Robust approaches for joining silicon carbide (SiC) to silicon carbide sub-elements have been developed for a micro-electro-mechanical systems lean direct injector (MEMS LDI) application. The objective is to join SiC sub-elements to form a leak-free injector that has complex internal passages for the flow and mixing of fuel and air. Previous bonding technology relied upon silicate glass interlayers that were not uniform or leak free. In a newly developed joining approach, titanium foils and physically vapor deposited titanium coatings were used to form diffusion bonds between SiC materials during hot pressing. Microscopy results show the formation of well adhered diffusion bonds. Initial tests show that the bond strength is much higher than required for the component system. Benefits of the joining technology are fabrication of leak free joints with high temperature and mechanical capability.

  3. Joint design for improved fatigue life of diffusion-bonded box-stiffened panels

    NASA Technical Reports Server (NTRS)

    Davis, R. C.; Moses, P. L.; Kanenko, R. S.

    1985-01-01

    Simple photoelastic models were used to identify a cross-section geometry that would eliminate the severe stress concentrations at the bond line between box stiffeners diffusion bonded to a panel skin. Experimental fatigue-test data from titanium test specimens quantified the allowable stress in terms of cycle life for various joint geometries. It is shown that the effect of stress concentration is reduced and an acceptable fatigue life is achieved.

  4. A link between structure, diffusion and rotations of hydrogen bonding tracers in ionic liquids.

    PubMed

    Araque, Juan C; Daly, Ryan P; Margulis, Claudio J

    2016-05-28

    When solutes are small compared to the size of the ions in an ionic liquid, energetic heterogeneities associated with charge enhanced (stiff) and charge depleted (soft) nanoenvironments are sampled. In a recent article [J. C. Araque et al., J. Phys. Chem. B 119(23), 7015-7029 (2015)], we explored large deviations from Stokes-Einstein translational diffusion caused by such a heterogeneity. The current article is set to explore the effect of soft and stiff solvent environments (i.e., structure) on OH-bond rotations in the case of water and small alcohols in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (Im1,2 (+)NTf2 (-)). Is solute rotational dynamics heterogeneous? If so, are solute rotations and translations coupled in the sense that stiff and soft solvent environments hinder or speed up both types of dynamics? For the systems studied here, there appears to be a clear connection between translations, rotations, and stiff/soft solvent environments. We also discuss interesting asymmetries of the correlation between solutes with anions and cations. PMID:27250313

  5. A link between structure, diffusion and rotations of hydrogen bonding tracers in ionic liquids

    NASA Astrophysics Data System (ADS)

    Araque, Juan C.; Daly, Ryan P.; Margulis, Claudio J.

    2016-05-01

    When solutes are small compared to the size of the ions in an ionic liquid, energetic heterogeneities associated with charge enhanced (stiff) and charge depleted (soft) nanoenvironments are sampled. In a recent article [J. C. Araque et al., J. Phys. Chem. B 119(23), 7015-7029 (2015)], we explored large deviations from Stokes-Einstein translational diffusion caused by such a heterogeneity. The current article is set to explore the effect of soft and stiff solvent environments (i.e., structure) on OH-bond rotations in the case of water and small alcohols in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([" separators="Im1,2 + ][" separators="NTf2- ]). Is solute rotational dynamics heterogeneous? If so, are solute rotations and translations coupled in the sense that stiff and soft solvent environments hinder or speed up both types of dynamics? For the systems studied here, there appears to be a clear connection between translations, rotations, and stiff/soft solvent environments. We also discuss interesting asymmetries of the correlation between solutes with anions and cations.

  6. Reaction-diffusion analysis for one-step plasma etching and bonding of microfluidic devices

    SciTech Connect

    Rosso, Michel; Steijn, Volkert van; Smet, Louis C. P. M. de; Sudhoelter, Ernst J. R.; Kreutzer, Michiel T.; Kleijn, Chris R.

    2011-04-25

    A self-similar reaction front develops in reactive ion etching when the ions penetrate channels of shallow height h. This relates to the patterning of microchannels using a single-step etching and bonding, as described by Rhee et al. [Lab Chip 5, 102 (2005)]. Experimentally, we report that the front location scales as x{sub f{approx}}ht{sup 1/2} and the width is time-invariant and scales as {delta}{approx}h. Mean-field reaction-diffusion theory and Knudsen diffusion give a semiquantitative understanding of these observations and allow optimization of etching times in relation to bonding requirements.

  7. Galactic civilizations - Population dynamics and interstellar diffusion

    NASA Technical Reports Server (NTRS)

    Newman, W. I.; Sagan, C.

    1981-01-01

    A model is developed of the interstellar diffusion of galactic civilizations which takes into account the population dynamics of such civilizations. The problem is formulated in terms of potential theory, with a family of nonlinear partial differential and difference equations specifying population growth and diffusion for an organism with advantageous genes that undergoes random dispersal while increasing in population locally, and a population at zero population growth. In the case of nonlinear diffusion with growth and saturation, it is found that the colonization wavefront from the nearest independently arisen galactic civilization can have reached the earth only if its lifetime exceeds 2.6 million years, or 20 million years if discretization can be neglected. For zero population growth, the corresponding lifetime is 13 billion years. It is concluded that the earth is uncolonized not because interstellar spacefaring civilizations are rare, but because there are too many worlds to be colonized in the plausible colonization lifetime of nearby civilizations, and that there exist no very old galactic civilizations with a consistent policy of the conquest of inhabited worlds.

  8. Molecular dynamics simulation of diffusion and electrical conductivity in montmorillonite interlayers

    DOE PAGESBeta

    Greathouse, Jeffery A.; Cygan, Randall T.; Fredrich, Joanne T.; Jerauld, Gary R.

    2016-01-20

    In this study, the diffusion of water and ions in the interlayer region of smectite clay minerals represents a direct probe of the type and strength of clay–fluid interactions. Interlayer diffusion also represents an important link between molecular simulation and macroscopic experiments. Here we use molecular dynamics simulation to investigate trends in cation and water diffusion in montmorillonite interlayers, looking specifically at the effects of layer charge, interlayer cation and cation charge (sodium or calcium), water content, and temperature. For Na-montmorillonite, the largest increase in ion and water diffusion coefficients occurs between the one-layer and two-layer hydrates, corresponding to themore » transition from inner-sphere to outer-sphere surface complexes. Calculated activation energies for ion and water diffusion in Na-montmorillonite are similar to each other and to the water hydrogen bond energy, suggesting the breaking of water–water and water–clay hydrogen bonds as a likely mechanism for interlayer diffusion. A comparison of interlayer diffusion with that of bulk electrolyte solutions reveals a clear trend of decreasing diffusion coefficient with increasing electrolyte concentration, and in most cases the interlayer diffusion results are nearly coincident with the corresponding bulk solutions. Trends in electrical conductivities computed from the ion diffusion coefficients are also compared.« less

  9. Transient liquid phase diffusion bonding of Udimet 720 for Stirling power converter applications

    NASA Technical Reports Server (NTRS)

    Mittendorf, Donald L.; Baggenstoss, William G.

    1992-01-01

    Udimet 720 has been selected for use on Stirling power converters for space applications. Because Udimet 720 is generally considered susceptible to strain age cracking if traditional fusion welding is used, other joining methods are being considered. A process for transient liquid phase diffusion bonding of Udimet 720 has been theoretically developed in an effort to eliminate the strain age crack concern. This development has taken into account such variables as final grain size, joint homogenization, joint efficiency related to bonding aid material, bonding aid material application method, and thermal cycle.

  10. Nonequilibrium fluctuations for linear diffusion dynamics.

    PubMed

    Kwon, Chulan; Noh, Jae Dong; Park, Hyunggyu

    2011-06-01

    We present the theoretical study on nonequilibrium (NEQ) fluctuations for diffusion dynamics in high dimensions driven by a linear drift force. We consider a general situation in which NEQ is caused by two conditions: (i) drift force not derivable from a potential function, and (ii) diffusion matrix not proportional to the unit matrix, implying nonidentical and correlated multidimensional noise. The former is a well-known NEQ source and the latter can be realized in the presence of multiple heat reservoirs or multiple noise sources. We develop a statistical mechanical theory based on generalized thermodynamic quantities such as energy, work, and heat. The NEQ fluctuation theorems are reproduced successfully. We also find the time-dependent probability distribution function exactly as well as the NEQ work production distribution P(W) in terms of solutions of nonlinear differential equations. In addition, we compute low-order cumulants of the NEQ work production explicitly. In two dimensions, we carry out numerical simulations to check out our analytic results and also to get P(W). We find an interesting dynamic phase transition in the exponential tail shape of P(W), associated with a singularity found in solutions of the nonlinear differential equation. Finally, we discuss possible realizations in experiments. PMID:21797340

  11. Chemically bonded ceramic matrix composites: Densification and conversion to diffusion bonding

    SciTech Connect

    Johnson, B.R.; Guelguen, M.A.; Kriven, W.M.

    1995-10-01

    Chemically bonded ceramics appear to be a promising alternative route for near-net shape fabrication of multi-phase ceramic matrix composites (CMC`s). The hydraulic (and refractory) properties of fine mono-calcium aluminate (CaAl{sub 2}O{sub 4}) powders were used as the chemically bonding matrix phase, while calcia stabilized zirconia powders were the second phase material. Samples containing up to 70 wt% (55 vol%) zirconia have been successfully compacted and sintered. Various processing techniques were evaluated. Processing was optimized based on material properties, dilatometry and simultaneous thermal analysis (DTA/TGA). The physical characteristics of this novel CMC were characterized by hardness, density, and fracture toughness testing. Microstructures were evaluated by SEM and phase identification was verified using XRD.

  12. The Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C-H Bond Dissociation ofAcetylene

    SciTech Connect

    Domin, D.; Braida, Benoit; Lester Jr., William A.

    2008-05-30

    This study explores the use of breathing orbital valence bond (BOVB) trial wave functions for diffusion Monte Carlo (DMC). The approach is applied to the computation of the carbon-hydrogen (C-H) bond dissociation energy (BDE) of acetylene. DMC with BOVB trial wave functions yields a C-H BDE of 132.4 {+-} 0.9 kcal/mol, which is in excellent accord with the recommended experimental value of 132.8 {+-} 0.7 kcal/mol. These values are to be compared with DMC results obtained with single determinant trial wave functions, using Hartree-Fock orbitals (137.5 {+-} 0.5 kcal/mol) and local spin density (LDA) Kohn-Sham orbitals (135.6 {+-} 0.5 kcal/mol).

  13. Thermomechanical analysis of diffusion-bonded tungsten/EUROFER97 with a vanadium interlayer

    NASA Astrophysics Data System (ADS)

    Basuki, Widodo Widjaja; Dahm, Ralf; Aktaa, Jarir

    2014-12-01

    Earlier basic investigations revealed that diffusion bonding between tungsten and RAFM-steel at a relatively low temperature using a thin low-activation vanadium interlayer having a CTE between that of the parent materials can significantly reduce the residual stresses and produce defect-free bond interfaces. The joint has a high strength as well as sufficient ductility and toughness especially at the test temperature of about 550 °C. To apply this knowledge in fusion power plants, particularly in divertors, an acceptable lifetime of such structural joints is required, since they are exposed to high thermomechanical cyclic loading. To simulate the possible operational conditions of a He-cooled divertor, diffusion-bonded specimens are loaded by thermal cycling in a temperature range between 350 °C and 500 °C and a constant tensile stress based on the calculation of the internal pressure of the divertor thimble. The aim of this experimental work is to check the resistance of the diffusion-bonded W/EUROFER97 against ratcheting during thermomechanical loading and analyze the evolution of microstructures of the joint especially along the bond interfaces.

  14. The influence of hydrogen bonding on the diffusion behaviour of diastereoisomeric tripeptide derivatives

    NASA Astrophysics Data System (ADS)

    Gröbel, Angela; Plass, Monika

    1999-05-01

    The diffusion behaviour of the diastereoisomers of Z-Ala-Phe-Val-OMe and Z-Ala-Leu-Val-OMe was studied in solutions of carbon tetrachloride and toluene. The capillary method according to Anderson was used for the diffusion experiment. The loss of the concentration of the tripeptide derivatives in the course of the time was monitored by infrared spectroscopy using their NH stretching vibrations. In general, the diffusion rate of the substances in toluene was 50-100 times larger than in carbon tetrachloride. Also the diastereoisomers differ in their diffusion properties. In carbon tetrachloride this effect is very small but still significant. It can be explained by the strong intramolecular hydrogen bonding of the peptides which leads to C 5 and C 7 rings. In toluene the different configuration of the compounds whose changes are connected with the change in their polar properties are responsible for the observed diffusion rates. The diffusion rate will be discussed in terms of equilibrium constants describing the intramolecular association behaviour and molecular descriptors of the tripeptide derivatives obtained from HPLC measurements in polar solvents. It will be shown that the diffusion rate correlates with the McGowan volume Vx and in part with the effective hydrogen bond acidity ∑ α2H.

  15. Ion diffusion at the bonding interface of undoped YAG/Yb:YAG composite ceramics

    NASA Astrophysics Data System (ADS)

    Fujioka, Kana; Sugiyama, Akira; Fujimoto, Yasushi; Kawanaka, Junji; Miyanaga, Noriaki

    2015-08-01

    Cation diffusion across a boundary between ytterbium (Yb)-doped and undoped yttrium aluminum garnet (YAG) ceramics was examined by electron microprobe analysis (EPMA). Polished Yb:YAG and undoped YAG ceramics were bonded by surface treatment with argon fast atom beam, and then heat-treated at 1400 or 1600 °C for 50 h or at 1400 °C for 10 h under vacuum. We obtained EPMA mapping images of the bonded samples that clearly showed the bulk and grain-boundary diffusion of Y and Yb ions. The number density profiles showed that the total diffusion distances of Yb and Y ions were almost equal and approximately 2 and 15 μm at 1400 and 1600 °C, respectively, and the dependence of diffusion distance on heating time was weak. The diffusion curves were well modeled by Harrison type B kinetics including bulk and grain-boundary diffusion. In addition, it was found that Si ions added to the samples as a sintering aid might be segregated at the grain boundary by heat treatment, and diffused only along grain boundaries.

  16. Repeatable mechanochemical activation of dynamic covalent bonds in thermoplastic elastomers.

    PubMed

    Imato, Keiichi; Kanehara, Takeshi; Nojima, Shiki; Ohishi, Tomoyuki; Higaki, Yuji; Takahara, Atsushi; Otsuka, Hideyuki

    2016-08-18

    Repeated mechanical scission and recombination of dynamic covalent bonds incorporated in segmented polyurethane elastomers are demonstrated by utilizing a diarylbibenzofuranone-based mechanophore and by the design of the segmented polymer structures. The repeated mechanochemical reactions can accompany clear colouration and simultaneous fading. PMID:27424868

  17. Modeling of hydrophilic wafer bonding by molecular dynamics simulations

    SciTech Connect

    Litton, David A.; Garofalini, Stephen H.

    2001-06-01

    The role of moisture in hydrophilic wafer bonding was modeled using molecular dynamics computer simulations of interface formation between amorphous silica surfaces. Three different surface treatments were used in order to determine the effect of moisture on the formation of siloxane (Si{endash}O{endash}Si) bridges across the interface at two temperatures. The three surface conditions that were studied were: (a) wet interfaces containing 1 monolayer of water adsorbed at the interface (based on the room temperature bulk density of water), (b) hydroxylated interfaces with concentrations of 3{endash}5 silanols/nm2 on each surface and no excess water molecules initially in the system, and (c) pristine interfaces that had only Si and O and no water or H present. The surfaces were slowly brought together and siloxane bond formation was monitored. In the pristine interfaces, siloxane bridges formed across the interface by the coalescence of various defect species in each surface. A bimodal distribution of siloxane bond angles formed during the first 2.5 Aa of approach after the first siloxane bond was formed. These bond angles were much lower than and higher than the bulk average, indicating the formation of less stable bonds. The hydroxylated (with no excess water) and wet surfaces showed a more uniform distribution of siloxane bond angles, with no highly reactive small bond angles forming. The presence of water molecules enhanced H-bond formation across the interface, but trapped water molecules inhibited formation of the strong siloxane bridges across the interface. In real systems, high temperatures are required to remove this trapped moisture. {copyright} 2001 American Institute of Physics.

  18. Hidden multiple bond effects in dynamic force spectroscopy.

    PubMed

    Getfert, Sebastian; Reimann, Peter

    2012-03-01

    In dynamic force spectroscopy, a (bio-)molecular complex is subjected to a steadily increasing force until the chemical bond breaks. Repeating the same experiment many times results in a broad distribution of rupture forces, whose quantitative interpretation represents a formidable theoretical challenge. In this study we address the situation that more than a single molecular bond is involved in one experimental run, giving rise to multiple rupture events that are even more difficult to analyze and thus are usually eliminated as far as possible from the further evaluation of the experimental data. We develop and numerically solve a detailed model of a complete dynamic force spectroscopy experiment including a possible clustering of molecules on the substrate surface, the formation of bonds, their dissociation under load, and the postprocessing of the force extension curves. We show that the data, remaining after elimination of obvious multiple rupture events, may still contain a considerable number of hidden multiple bonds, which are experimentally indistinguishable from true single bonds, but which have considerable effects on the resulting rupture force statistics and its consistent theoretical interpretation. PMID:22404941

  19. Hidden Multiple Bond Effects in Dynamic Force Spectroscopy

    PubMed Central

    Getfert, Sebastian; Reimann, Peter

    2012-01-01

    In dynamic force spectroscopy, a (bio-)molecular complex is subjected to a steadily increasing force until the chemical bond breaks. Repeating the same experiment many times results in a broad distribution of rupture forces, whose quantitative interpretation represents a formidable theoretical challenge. In this study we address the situation that more than a single molecular bond is involved in one experimental run, giving rise to multiple rupture events that are even more difficult to analyze and thus are usually eliminated as far as possible from the further evaluation of the experimental data. We develop and numerically solve a detailed model of a complete dynamic force spectroscopy experiment including a possible clustering of molecules on the substrate surface, the formation of bonds, their dissociation under load, and the postprocessing of the force extension curves. We show that the data, remaining after elimination of obvious multiple rupture events, may still contain a considerable number of hidden multiple bonds, which are experimentally indistinguishable from true single bonds, but which have considerable effects on the resulting rupture force statistics and its consistent theoretical interpretation. PMID:22404941

  20. Ambient-temperature creep failure of silver-aided diffusion bonds between steel

    SciTech Connect

    Henshall, G.A.; Kassner, M.E.; Rosen, R.S.

    1990-01-15

    It has long been known that thin (e.g., 1 {mu}m {minus} 1 mm) interlayer bonds between higher strength base materials may have high ultimate tensile or rupture strengths despite the relatively low strength of the filler metal. The high strength of the joint is due to the mechanical constraint provided by the stronger base metals which restricts transverse contraction of the interlayer. The constraint produces a triaxial state or stress and reduces the effective stress, thus reducing the tendency for the interlayer to plastically deform. Plasticity of the base metal reduces the constraint and decreases the strength of the bond. The purpose of this work was twofold. First, the validity of the base-metal- accelerated'' delayed-failure theory for bonds utilizing plastic base metals was checked. Creep-rupture tests were performed on diffusion-bonded specimens using silver interlayers deposited by planar-magnetron sputtering (PMS), a physical vapor-deposition process. The PMS process was preferred because of the superior quality and strength of the bond and because this modern low-temperature joining process is increasingly utilized for joining ceramic and composite materials. The role of plastic base metals in the fracture process was further investigated by conducting tensile-rupture tests of diffusion bonds made with stainless steel base metals of different yield strengths, and therefore different creep rates. The second purpose was to determine whether delayed failure occurs in interlayer bonds between elastic base metals, which do not creep over the range of applied stresses. This question is particularly relevant since many alloys, ceramics and composites fall within this category. Again, ambient and near-ambient temperature creep-rupture tests were performed at a variety of stresses below the UTS of the bond. 25 refs., 7 figs.

  1. Numerical study of diffusion on a random-mixed-bond lattice.

    PubMed

    Holder, Devora; Scher, Harvey; Berkowitz, Brian

    2008-03-01

    Diffusion on lattices with random mixed bonds in two and three dimensions is reconsidered using a random walk (RW) algorithm, which is equivalent to the master equation. In this numerical study the main focus is on the simple case of two different transition rates W(1),W(2) along bonds between sites. Although analysis of diffusion and transport on this type of disordered medium, especially for the case of one-bond pure percolation (i.e., W(1)=0 ), comprises a sizable subliterature, we exhibit additional basic results for the two-bond case: When the probability p of W(2) replacing W(1) in a lattice of W(1) bonds is below the percolation threshold p(c) , the mean square displacement r(2) is a nonlinear function of time t . A best fit to the lnr[(2) vs ln t plot is a straight line with the value of the slope varying with p,Delta,d , where Delta identical with W(2)/W(1) and d is the dimension, i.e., r(2) proportional, variant t(1+eta(p,Delta,d)) with eta>0 for Delta>1 . In other terms, all the diffusion (D identical with(r)(2)/2t proportional, variant t(eta)) is anomalous superdiffusion for p1 for d=2,3 . Previous work in the literature for d=2 with a different RW algorithm established an effective diffusion constant D(eff) , which was shown to scale as (p(c)-p)(1/2) . However, the anomalous nature (time dependence) of D(t) becomes manifest with an expanded regime of t , increased range of Delta , and the use of our algorithm. The nature of the superdiffusion is related to the percolation cluster geometry and Lévy walks. PMID:18517341

  2. Diffusion of Particle in Hyaluronan Solution, a Brownian Dynamics Simulation

    NASA Astrophysics Data System (ADS)

    Takasu, Masako; Tomita, Jungo

    2004-04-01

    Diffusion of a particle in hyaluronan solution is investigated using Brownian dynamics simulation. The slowing down of diffusion is observed, in accordance with the experimental results. The temperature dependence of the diffusion is calculated, and a turnover is obtained when the temperature is increased.

  3. Uniaxial diffusion bonding of CLAM/CLAM steels: Microstructure and mechanical performance

    NASA Astrophysics Data System (ADS)

    Zhou, Xiaosheng; Liu, Yongchang; Yu, Liming; Liu, Chenxi; Sui, Guofa; Yang, Jianguo

    2015-06-01

    By performing a two-step uniaxial diffusion bonding, the reliable joining between CLAM/CLAM steels has been attained. The microstructures at the vicinity of the joint region and in base material were respectively investigated through OM, SEM and TEM. The joint interface was integrated, and no microstructural defects were observed. In the base material, small amount of austenite is retained as thin films between martensite laths, which was suggested to be related to the compressive deformation in diffusion bonding. As a candidate structural material for the first wall in fusion energy systems, the radiation resistance of CLAM steel would be deteriorated by the retained austenite. Tensile and impact tests were carried out to assess the reliability of the joints subjected to post bond heat treatment. All the tensile specimens fractured in the base CLAM steel, meaning the good joining between CLAM steels. However, due to the low impact absorbed energy of the joints, efforts should still be made to optimize the bonding technology and the post bond heat treatment further.

  4. Anomalous self-diffusion and sticky Rouse dynamics in associative protein hydrogels.

    PubMed

    Tang, Shengchang; Wang, Muzhou; Olsen, Bradley D

    2015-03-25

    Natural and synthetic materials based on associating polymers possess diverse mechanical behavior, transport properties and responsiveness to external stimuli. Although much is known about their dynamics on the molecular and macroscopic level, knowledge of self-diffusive dynamics of the network-forming constituents remains limited. Using forced Rayleigh scattering, anomalous self-diffusion is observed in model associating protein hydrogels originating from the interconversion between species that diffuse in both the molecular and associated state. The diffusion can be quantitatively modeled using a two-state model for polymers in the gel, where diffusivity in the associated state is critical to the super diffusive behavior. The dissociation time from bulk rheology measurements was 2-3 orders of magnitude smaller than the one measured by diffusion, because the former characterizes submolecular dissociation dynamics, whereas the latter depicts single protein molecules completely disengaging from the network. Rheological data also show a sticky Rouse-like relaxation at long times due to collective relaxation of large groups of proteins, suggesting mobility of associated molecules. This study experimentally demonstrates a hierarchy of relaxation processes in associating polymer networks, and it is anticipated that the results can be generalized to other associative systems to better understand the relationship of dynamics among sticky bonds, single molecules, and the entire network. PMID:25764061

  5. Diffusion Bonding Beryllium to Reduced Activation Ferritic Martensitic Steel: Development of Processes and Techniques

    NASA Astrophysics Data System (ADS)

    Hunt, Ryan Matthew

    Only a few materials are suitable to act as armor layers against the thermal and particle loads produced by magnetically confined fusion. These candidates include beryllium, tungsten, and carbon fiber composites. The armor layers must be joined to the plasma facing components with high strength bonds that can withstand the thermal stresses resulting from differential thermal expansion. While specific joints have been developed for use in ITER (an experimental reactor in France), including beryllium to CuCrZr as well as tungsten to stainless steel interfaces, joints specific to commercially relevant fusion reactors are not as well established. Commercial first wall components will likely be constructed front Reduced Activation Ferritic Martensitic (RAFM) steel, which will need to be coating with one of the three candidate materials. Of the candidates, beryllium is particularly difficult to bond, because it reacts during bonding with most elements to form brittle intermetallic compounds. This brittleness is unacceptable, as it can lead to interface crack propagation and delamination of the armor layer. I have attempted to overcome the brittle behavior of beryllium bonds by developing a diffusion bonding process of beryllium to RAFM steel that achieves a higher degree of ductility. This process utilized two bonding aids to achieve a robust bond: a. copper interlayer to add ductility to the joint, and a titanium interlayer to prevent beryllium from forming unwanted Be-Cu intermetallics. In addition, I conducted a series of numerical simulations to predict the effect of these bonding aids on the residual stress in the interface. Lastly, I fabricated and characterized beryllium to ferritic steel diffusion bonds using various bonding parameters and bonding aids. Through the above research, I developed a process to diffusion bond beryllium to ferritic steel with a 150 M Pa tensile strength and 168 M Pa shear strength. This strength was achieved using a Hot Isostatic

  6. Restoration of rhythmicity in diffusively coupled dynamical networks

    PubMed Central

    Zou, Wei; Senthilkumar, D. V.; Nagao, Raphael; Kiss, István Z.; Tang, Yang; Koseska, Aneta; Duan, Jinqiao; Kurths, Jürgen

    2015-01-01

    Oscillatory behaviour is essential for proper functioning of various physical and biological processes. However, diffusive coupling is capable of suppressing intrinsic oscillations due to the manifestation of the phenomena of amplitude and oscillation deaths. Here we present a scheme to revoke these quenching states in diffusively coupled dynamical networks, and demonstrate the approach in experiments with an oscillatory chemical reaction. By introducing a simple feedback factor in the diffusive coupling, we show that the stable (in)homogeneous steady states can be effectively destabilized to restore dynamic behaviours of coupled systems. Even a feeble deviation from the normal diffusive coupling drastically shrinks the death regions in the parameter space. The generality of our method is corroborated in diverse non-linear systems of diffusively coupled paradigmatic models with various death scenarios. Our study provides a general framework to strengthen the robustness of dynamic activity in diffusively coupled dynamical networks. PMID:26173555

  7. Restoration of rhythmicity in diffusively coupled dynamical networks.

    PubMed

    Zou, Wei; Senthilkumar, D V; Nagao, Raphael; Kiss, István Z; Tang, Yang; Koseska, Aneta; Duan, Jinqiao; Kurths, Jürgen

    2015-01-01

    Oscillatory behaviour is essential for proper functioning of various physical and biological processes. However, diffusive coupling is capable of suppressing intrinsic oscillations due to the manifestation of the phenomena of amplitude and oscillation deaths. Here we present a scheme to revoke these quenching states in diffusively coupled dynamical networks, and demonstrate the approach in experiments with an oscillatory chemical reaction. By introducing a simple feedback factor in the diffusive coupling, we show that the stable (in)homogeneous steady states can be effectively destabilized to restore dynamic behaviours of coupled systems. Even a feeble deviation from the normal diffusive coupling drastically shrinks the death regions in the parameter space. The generality of our method is corroborated in diverse non-linear systems of diffusively coupled paradigmatic models with various death scenarios. Our study provides a general framework to strengthen the robustness of dynamic activity in diffusively coupled dynamical networks. PMID:26173555

  8. Restoration of rhythmicity in diffusively coupled dynamical networks

    NASA Astrophysics Data System (ADS)

    Zou, Wei; Senthilkumar, D. V.; Nagao, Raphael; Kiss, István Z.; Tang, Yang; Koseska, Aneta; Duan, Jinqiao; Kurths, Jürgen

    2015-07-01

    Oscillatory behaviour is essential for proper functioning of various physical and biological processes. However, diffusive coupling is capable of suppressing intrinsic oscillations due to the manifestation of the phenomena of amplitude and oscillation deaths. Here we present a scheme to revoke these quenching states in diffusively coupled dynamical networks, and demonstrate the approach in experiments with an oscillatory chemical reaction. By introducing a simple feedback factor in the diffusive coupling, we show that the stable (in)homogeneous steady states can be effectively destabilized to restore dynamic behaviours of coupled systems. Even a feeble deviation from the normal diffusive coupling drastically shrinks the death regions in the parameter space. The generality of our method is corroborated in diverse non-linear systems of diffusively coupled paradigmatic models with various death scenarios. Our study provides a general framework to strengthen the robustness of dynamic activity in diffusively coupled dynamical networks.

  9. Dynamic heterogeneity in two-dimensional supercooled liquids: comparison of bond-breaking and bond-orientational correlations

    NASA Astrophysics Data System (ADS)

    Flenner, Elijah; Szamel, Grzegorz

    2016-07-01

    We compare the spatial correlations of bond-breaking events and bond-orientational relaxation in a model two-dimensional liquid undergoing Newtonian dynamics. We find that the relaxation time of the bond-breaking correlation function is much longer than the relaxation time of the bond-orientational correlation function and self-intermediate scattering function. However, the relaxation time of the bond-orientational correlation function increases faster with decreasing temperature than the relaxation time of the bond-breaking correlation function and the self-intermediate scattering function. Moreover, the dynamic correlation length that characterizes the size of correlated bond-orientational relaxation grows faster with decreasing temperature than the dynamic correlation length that characterizes the size of correlated bond-breaking events. We also examine the ensemble-dependent and ensemble-independent dynamic susceptibilities for both bond-breaking correlations and bond-orientational correlations. We find that for both correlations, the ensemble-dependent and ensemble-independent susceptibilities exhibit a maximum at nearly the same time, and this maximum occurs at a time slightly shorter than the peak position of the dynamic correlation length.

  10. Dynamic Nuclear Polarization as Kinetically Constrained Diffusion

    NASA Astrophysics Data System (ADS)

    Karabanov, A.; Wiśniewski, D.; Lesanovsky, I.; Köckenberger, W.

    2015-07-01

    Dynamic nuclear polarization (DNP) is a promising strategy for generating a significantly increased nonthermal spin polarization in nuclear magnetic resonance (NMR) and its applications that range from medicine diagnostics to material science. Being a genuine nonequilibrium effect, DNP circumvents the need for strong magnetic fields. However, despite intense research, a detailed theoretical understanding of the precise mechanism behind DNP is currently lacking. We address this issue by focusing on a simple instance of DNP—so-called solid effect DNP—which is formulated in terms of a quantum central spin model where a single electron is coupled to an ensemble of interacting nuclei. We show analytically that the nonequilibrium buildup of polarization heavily relies on a mechanism which can be interpreted as kinetically constrained diffusion. Beyond revealing this insight, our approach furthermore permits numerical studies of ensembles containing thousands of spins that are typically intractable when formulated in terms of a quantum master equation. We believe that this represents an important step forward in the quest of harnessing nonequilibrium many-body quantum physics for technological applications.

  11. Bonding dynamics of compliant microbump during ultrasonic bonding investigated by using Si strain gauge

    NASA Astrophysics Data System (ADS)

    Iwanabe, Keiichiro; Nakadozono, Kenichi; Senda, Yousuke; Asano, Tanemasa

    2016-06-01

    The bonding dynamics of a cone-shaped microbump during ultrasonic bonding are investigated by in situ measurements of the strain generated in a substrate using a piezoresistance strain sensor. The strain sensor is composed of a pair of p- and n-type piezoresistance gauges to extract strain components in the ultrasonic vibration along the plane parallel to the substrate surface and along the direction perpendicular to the surface. Flip-chip bonding is performed at room-temperature. The time evolution of the strain generated in the substrate according to the load-up of pressing force and application of ultrasonic vibration is clearly detected. The softening of the bump metal during the application of ultrasonic vibration is clearly observed. Results of a comparative study between the bonding of a cone-shaped microbump and that of a flat-top microbump suggest mechanical stress concentration near the top end of the cone-shaped microbump, which results in the transformation of the crystal texture of the bump from grains to fine crystallites.

  12. Influence of silicon dangling bonds on germanium thermal diffusion within SiO{sub 2} glass

    SciTech Connect

    Barba, D.; Martin, F.; Ross, G. G.; Cai, R. S.; Wang, Y. Q.; Demarche, J.; Terwagne, G.; Rosei, F.

    2014-03-17

    We study the influence of silicon dangling bonds on germanium thermal diffusion within silicon oxide and fused silica substrates heated to high temperatures. By using scanning electron microscopy and Rutherford backscattering spectroscopy, we determine that the lower mobility of Ge found within SiO{sub 2}/Si films can be associated with the presence of unsaturated SiO{sub x} chemical bonds. Comparative measurements obtained by x-ray photoelectron spectroscopy show that 10% of silicon dangling bonds can reduce Ge desorption by 80%. Thus, the decrease of the silicon oxidation state yields a greater thermal stability of Ge inside SiO{sub 2} glass, which could enable to considerably extend the performance of Ge-based devices above 1300 K.

  13. TEM Observation of the Ti Interlayer Between SiC Substrates During Diffusion Bonding

    NASA Technical Reports Server (NTRS)

    Tsuda, Hiroshi; Mori, Shigeo; Halbig, Michael C.; Singh, Mori

    2012-01-01

    Diffusion bonding was carried out to join SiC to SiC substrates using titanium interlayers. In this study, 10 m and 20 m thick physical vapor deposited (PVD) Ti surface coatings, and 10 and 20 m thick Ti foils were used. Diffusion bonding was performed at 1250 C for PVD Ti coatings and 1200 C for Ti foil. This study investigates the microstructures of the phases formed during diffusion bonding through TEM and selected-area diffraction analysis of a sample prepared with an FIB, which allows samples to be taken from the reacted area. In all samples, Ti3SiC2, Ti5Si3Cx and TiSi2 phases were identified. In addition, TiC and unknown phases also appeared in the samples in which Ti foils were used as interlayers. Furthermore, Ti3SiC2 phases show high concentration and Ti5Si3Cx formed less when samples were processed at a higher temperature and thinner interlayer samples were used. It appears that the formation of microcracks is caused by the presence of intermediate phase Ti5Si3Cx, which has anisotropic thermal expansion, and by the presence of an unidentified Ti-Si-C ternary phase with relatively low Si content.

  14. Deformation of diffusion-bonded bi-PST and directionally solidified crystals of TiAl

    SciTech Connect

    Kishida, K.; Johnson, D.R.; Masuda, Y.; Inui, H.; Yamaguchi, M.; Shimada, Y.

    1997-12-31

    With a data base now available on the microstructural characteristics and the deformation, fracture and macroscopic flow behavior of polysynthetically twinned (PST) crystals of {gamma}/{alpha}{sub 2} TiAl-base alloys, an approach to achieve a good combination of strength, ductility and toughness in {gamma}/{alpha}{sub 2} TiAl-base alloys was proposed using directional solidification (DS) techniques to produce a columnar grain material with the lamellar orientation aligned parallel to the growth direction. Such alignment of the lamellar microstructure was recently accomplished in {gamma}/{alpha}{sub 2} TiAl-base alloys of near equiatomic compositions using an appropriately oriented seed crystal from the Ti-Al-Si system. At the same time, bi-PST crystals, each containing a planar boundary parallel to the loading axis were prepared by directional solidification and diffusion bonding of two PST crystals. Such bi-PST crystals were deformed in tension at room temperature and their deformation behavior was examined in terms of the compatibility requirements imposed at the grain boundary and the interaction of the two component PST crystals. In this paper, (i) the current status of the DS processing efforts, (ii) some result of microscopic characterization of grain boundaries in diffusion bonded bi-PST crystals and (iii) results of deformation experiments of bi-PST crystals prepared by DS processing and diffusion bonding, will be reported.

  15. Investigations of diffusion-bonded stacked GaAs for infrared quasi-phasematched parametric oscillation

    SciTech Connect

    Gordon, L.A.; Eckardt, R.C.; Byer, R.L.

    1994-12-31

    The authors are developing the diffusion-bonded stacked (DBS) structure for quasi-phasematched interactions to meet the need for high power nonlinear conversions in the infrared. In the preliminary investigations, they have compared optical and thermal properties of some potential DBS materials. Theoretical projections of device performance were compared for DBS GaAs and ZnSe and birefringent crystals ZnGeP{sub 2} and AgGaSe{sub 2} for both second-harmonic generation (SHG) of 10-{micro}m radiation and 2-{micro}m pumped optical parametric oscillators (OPO`s). They are refining bonding processes for GaAs and have initial diffusion bonding results for ZnSe. They have fabricated and tested DBS GaAs structures for SHG, demonstrating that the crystal orientation is conserved during the bonding process, and that the nonlinear generation of the individual layers sums coherently. These studies indicate the DBS materials have potential for application in high-average-power OPO`s.

  16. Signatures of bond formation and bond scission dynamics in dissociative electron attachment to methane.

    PubMed

    Douguet, N; Slaughter, D S; Adaniya, H; Belkacem, A; Orel, A E; Rescigno, T N

    2015-10-14

    We present a combined experimental and theoretical investigation of the dynamics and angular dependence of dissociative electron attachment to methane. We show that a triply degenerate (T2) Feshbach resonance is responsible for the broad 10 eV dissociation peak in methane. This resonance alone is shown to correlate asymptotically to the various dissociation channels observed experimentally. The molecular-frame entrance amplitude for electron attachment is calculated for each component of the threefold degenerate resonance. By investigating the topology of the anion potential energy surfaces, we deduce the main pathways to two- and three-body breakup channels involving both bond scission and bond formation. The computed fragment angular distributions reproduce the main trends of the experimental measurements. PMID:26371546

  17. Diffusion bonding of commercially pure titanium to low carbon steel using a silver interlayer

    SciTech Connect

    Atasoy, Evren; Kahraman, Nizamettin

    2008-10-15

    Titanium and low carbon steel plates were joined through diffusion bonding using a silver interlayer at various temperatures for various diffusion times. In order to determine the strength of the resulting joints, tensile-shear tests and hardness tests were applied. Additionally, optical, scanning electron microscopy examinations and energy dispersive spectrometry elemental analyses were carried out to determine the interface properties of the joint. The work showed that the highest interface strength was obtained for the specimens joined at 850 deg. C for 90 min. It was seen from the hardness results that the highest hardness value was obtained for the interlayer material and the hardness values on the both sides of the interlayer decreased gradually as the distance from the joint increased. In energy dispersive spectrometry analyses, it was seen that the amount of silver in the interlayer decreased markedly depending on the temperature rise. In addition, increasing diffusion time also caused some slight decrease in the amount of silver.

  18. Diffusion ordered spectroscopy for resolution of double bonded cis, trans-isomers

    NASA Astrophysics Data System (ADS)

    Chaudhari, Sachin Rama; Suryaprakash, N.

    2012-06-01

    NMR spectroscopic separation of double bonded cis- and trans-isomers, that have different molecular shapes but identical mass have been carried out using Diffusion Ordered Spectroscopy (DOSY). The mixtures of fumaric acid and maleic acid, that have similar hydrodynamic radii, have resolved been 'on the basis of their diffusion coefficients arising due to their different tendencies to associate with micelles or reverse micelles. Sodium dodecyl sulfate (SDS) and Dioctyl sulfosuccinate sodium salt (AOT) have been used as the media to mimic the chromatographic conditions, modify the average mobility and to achieve differential diffusion rates. The best separation of the components has been achieved by Dioctyl sulfosuccinate sodium salt (AOT) in D2O solution.

  19. Microstructural characteristics of HIP-bonded monolithic nuclear fuels with a diffusion barrier

    NASA Astrophysics Data System (ADS)

    Jue, Jan-Fong; Keiser, Dennis D.; Breckenridge, Cynthia R.; Moore, Glenn A.; Meyer, Mitchell K.

    2014-05-01

    Due to the limitation of maximum uranium load achievable by dispersion fuel type, the Global Threat Reduction Initiative is developing an advanced monolithic fuel to convert US high-performance research reactors to low-enriched uranium. Hot-isostatic-press (HIP) bonding was the single process down-selected to bond monolithic U-Mo fuel meat to aluminum alloy cladding. A diffusion barrier was applied to the U-Mo fuel meat by roll-bonding process to prevent extensive interaction between fuel meat and aluminum-alloy cladding. Microstructural characterization was performed on fresh fuel plates fabricated at Idaho National Laboratory. Interfaces between the fuel meat, the cladding, and the diffusion barrier, as well as between the U-10Mo fuel meat and the Al-6061 cladding, were characterized by scanning electron microscopy. Preliminary results indicate that the interfaces contain many different phases while decomposition, second phases, and chemical banding were also observed in the fuel meat. The important attributes of the HIP-bonded monolithic fuel are: diffusion barrier with a thickness of 25 μm. A transverse cross section that exhibits relatively equiaxed grains with an average grain diameter of 10 μm. Chemical banding, in some areas more than 100 μm in length, that is very pronounced in longitudinal (i.e., rolling) direction with Mo concentration varying from 7-13 wt.%. Decomposed areas containing plate-shaped low-Mo phase. A typical Zr/cladding interaction layer with a thickness of 1-2 μm. A visible UZr2 bearing layer with a thickness of 1-2 μm. Mo-rich precipitates (mainly Mo2Zr, forming a layer in some areas) followed by a Mo-depleted sub-layer between the visible UZr2-bearing layer and the U-Mo matrix. No excessive interaction between cladding and the uncoated fuel edge. Cladding-to-cladding bonding that exhibits no cracks or porosity with second phases high in Mg, Si, and O decorating the bond line. Some of these attributes might be

  20. Microstructural Characteristics of HIP-bonded Monolithic Nuclear Fuels with a Diffusion Barrier

    SciTech Connect

    Jan-Fong Jue; Dennis D. Keiser, Jr.; Cynthia R. Breckenridge; Glenn A. Moore; Mitchell K. Meyer

    2014-05-01

    Due to the limitation of maximum uranium load achievable by dispersion fuel type, the Global Threat Reduction Initiative (GTRI) is developing an advanced monolithic fuel to convert US high performance research reactors to low-enriched uranium. Hot-isostatic-press bonding was the single process down-selected to bond monolithic U-Mo fuel meat to aluminum alloy cladding. A diffusion barrier was applied to the U–Mo fuel meat by roll-bonding process to prevent extensive interaction between fuel meat and aluminum-alloy cladding. Microstructural characterization was performed on fresh fuel plates fabricated at Idaho National Laboratory. Interfaces between fuel meat, cladding, and diffusion barrier, as well as U–10Mo fuel meat and Al–6061 cladding were characterized by scanning electron microscopy. Preliminary results indicate that the interfaces contain many different phases while decomposition, second phases, and chemical banding were also observed in the fuel meat. The important attributes of the HIP-bonded monolithic fuel are • A typical Zr diffusion barrier of thickness 25 µm • Transverse cross section that exhibits relatively equiaxed grains with an average grain diameter of 10 µm • Chemical banding, in some areas more than 100 µm in length, that is very pronounced in longitudinal (i.e., rolling) direction with Mo concentration varying from 7–13 wt% • Decomposed areas containing plate-shaped low-Mo phase • A typical Zr/cladding interaction layer of thickness 1-2 µm • A visible UZr2 bearing layer of thickness 1-2 µm • Mo-rich precipitates (mainly Mo2Zr, forming a layer in some areas) followed by a Mo-depleted sub-layer between the visible UZr2-bearing layer and the U–Mo matrix • No excessive interaction between cladding and the uncoated fuel edge • Cladding-to-cladding bonding that exhibits no cracks or porosity with second phases high in Mg, Si, and O decorating the bond line. • Some of these attributes might be critical to the

  1. Hydrogen bonding, structure, and dynamics of benzonitrile-water

    NASA Astrophysics Data System (ADS)

    Melandri, Sonia; Consalvo, Daniela; Caminati, Walther; Favero, Paolo G.

    1999-09-01

    Rotational transitions with high quantum numbers J and K of the 1:1 complex of benzonitrile with H2O and D2O have been investigated in the frequency range 60-78 GHz with the free jet absorption microwave technique to get detailed information on the unusual hydrogen bond and on the dynamics of the large amplitude motions of the water moiety. With respect to previous microwave studies [V. Storm, D. Consalvo, and H. Dreizler, Z. Naturforsch. A 52, 293 (1997); R. M. Helm, H.-P. Vogel, H. J. Neusser, V. Storm, D. Consalvo, and H. Dreizler, 52, 655 (1997); V. Storm, H. Dreizler, and D. Consalvo, Chem. Phys. 239, 109 (1998)] the position of the water oxygen has been confirmed and the planar configuration of the complex has been determined. The distance of the oxygen atom to the ortho hydrogen is 2.48 Å, the angle to the ortho C-H bond is 144° and the angle between the free hydrogen atom of water with the same C-H bond is 164°. A coupled analysis of the 0+ and 0- states observed for the normal species was performed and the experimental data were reproduced by a flexible model which allowed the determination of the barrier to internal rotation of water [V2=287(20) cm-1] and the structural relaxation associated with the dynamic process.

  2. Verification of the effect of surface preparation on Hot Isostatic Pressing diffusion bonding joints of CLAM steel

    NASA Astrophysics Data System (ADS)

    Zhao, Yanyun; Li, Chunjing; Huang, Bo; Liu, Shaojun; Huang, Qunying

    2014-12-01

    Hot Isostatic Pressing (HIP) diffusion bonding with CLAM steel is the primary candidate fabrication technique for the first wall (FW) of DFLL-TBM. Surface state is one of the key factors for the joints quality. The effect of surface state prepared with grinder and miller on HIP diffusion bonding joints of CLAM steel was investigated. HIP diffusion bonding was performed at 140 MPa and 1373 K within 3 h. The mechanical properties of the joints were investigated with instrumented Charpy V-notch impact tests and the microstructures of the joints were analyzed with scanning electron microscopy (SEM). The results showed that the milled samples with fine surface roughness were more suitable for CLAM steel HIP diffusion bonding.

  3. Rumor diffusion in an interests-based dynamic social network.

    PubMed

    Tang, Mingsheng; Mao, Xinjun; Guessoum, Zahia; Zhou, Huiping

    2013-01-01

    To research rumor diffusion in social friend network, based on interests, a dynamic friend network is proposed, which has the characteristics of clustering and community, and a diffusion model is also proposed. With this friend network and rumor diffusion model, based on the zombie-city model, some simulation experiments to analyze the characteristics of rumor diffusion in social friend networks have been conducted. The results show some interesting observations: (1) positive information may evolve to become a rumor through the diffusion process that people may modify the information by word of mouth; (2) with the same average degree, a random social network has a smaller clustering coefficient and is more beneficial for rumor diffusion than the dynamic friend network; (3) a rumor is spread more widely in a social network with a smaller global clustering coefficient than in a social network with a larger global clustering coefficient; and (4) a network with a smaller clustering coefficient has a larger efficiency. PMID:24453911

  4. Rumor Diffusion in an Interests-Based Dynamic Social Network

    PubMed Central

    Mao, Xinjun; Guessoum, Zahia; Zhou, Huiping

    2013-01-01

    To research rumor diffusion in social friend network, based on interests, a dynamic friend network is proposed, which has the characteristics of clustering and community, and a diffusion model is also proposed. With this friend network and rumor diffusion model, based on the zombie-city model, some simulation experiments to analyze the characteristics of rumor diffusion in social friend networks have been conducted. The results show some interesting observations: (1) positive information may evolve to become a rumor through the diffusion process that people may modify the information by word of mouth; (2) with the same average degree, a random social network has a smaller clustering coefficient and is more beneficial for rumor diffusion than the dynamic friend network; (3) a rumor is spread more widely in a social network with a smaller global clustering coefficient than in a social network with a larger global clustering coefficient; and (4) a network with a smaller clustering coefficient has a larger efficiency. PMID:24453911

  5. The dynamics of the turbopause. [variability of eddy diffusion

    NASA Technical Reports Server (NTRS)

    Roper, R. G.

    1974-01-01

    The investigation reported shows the variability of eddy diffusion at the turbopause on diurnal, seasonal, and solar cycle time scales, and also on latitude. Realistic vertical eddy diffusion profiles for the lower thermosphere are presented. The results of the studies illustrate the importance of global winds in the dynamics of the lower thermosphere. Difficulties regarding the direct measurement of eddy diffusivity in the lower thermosphere are discussed.

  6. Diffusive Dynamics of Nanoparticles in Arrays of Nanoposts

    SciTech Connect

    He, Kai; Korasani, Firoozeh; Thomas, Darrell Keith; Retterer, Scott T; Conrad, Jacinta; Krishnamoorti, Ramanan

    2013-01-01

    The diffusive dynamics of dilute dispersions of nanoparticles of diameter 200 400 nm were studied in microfabricated arrays of nanoposts using differential dynamic microscopy and single particle tracking. Posts of diameter 500 nm and height 10 m were spaced by 1.2 10 m on a square lattice. As the spacing between posts was decreased, the dynamics of the nanoparticles slowed. Moreover, the dynamics at all length scales were best represented by a stretched exponential rather than a simple exponential. Both the relative diffusivity and the stretching exponent decreased linearly with increased confinement and, equivalently, with decreased void volume. The slowing of the overall diffusive dynamics and the broadening distribution of nanoparticle displacements with increased confinement are consistent with the onset of cooperative dynamics.

  7. Fluid dynamics of double diffusive systems

    SciTech Connect

    Koseff, J.R.

    1988-05-01

    A study of mixing processes in doubly diffusive systems is being conducted. Continuous gradients of two diffusing components (heat and salinity) are being used as initial conditions, and forcing is introduced by lateral heating, surface shear and sloping boundaries. The goals of the proposed work include: quantification of the effects of finite amplitude disturbances on stable, double diffusive systems, particularly with respect to lateral heating, development of an improved understanding of the physical phenomena present in wind-driven shear flows in double diffusive stratified environments, increasing our knowledge-base on turbulent flow in stratified environments and how to represent it, and formulation of numerical code for such flows. The work is being carried out in a new experimental facility at Stanford and on laboratory minicomputers and CRAY computers. In particular we are focusing on the following key issues. The formation and propagation of double diffusive intrusions away from a heated wall and the effects of lateral heating on the double diffusive system; The interaction between the double diffusively influenced fluxes and the turbulence induced fluxes; The formation of gravitational intrusions; and The influence of double diffusive gradients on mixed layer deepening. The goals of the project were as follows. Physical experiments: Construct experimental facility; Modify and fabricate instrument rakes; Develop sampling and calibration software; Develop stratification techniques; Conduct flow visualization studies; Qualify wind tunnel over a range of wind speeds. Numerical experiments: Adapt REMIXCS to handle turbulent flows; Investigate approaches for specifying wind field; Perform calculations for low wind speeds. With the exception of the wind tunnel qualification, all the tasks have already been completed and we are now conducting quantitative experiments. 2 figs.

  8. The use of isostatic pressing to improve the strength of TLP diffusion bonds in aluminium-based composites

    SciTech Connect

    Shirzadi, A.A.; Wallach, E.R.

    1996-12-31

    Transient Liquid Phase (TLP) diffusion bonding of aluminium-SiC composites, using copper interlayers, was carried out under low bonding pressure to minimize plastic deformation. This was followed by solid-state diffusion bonding under relatively high pressure as a complementary process to improve joint strength and reliability. In the high pressure stage, plastic deformation was avoided by lateral constraint of the sample in order to build up a hydrostatic stress state, simulating hot isostatic pressing (hipping). The bonding temperature in a TLP process is usually determined by the temperature at which the liquid phase forms, e.g., the Al-Cu eutectic formation temperature in this case. In theory, it should be possible to vary the applied pressure in order to optimize bonding. However, the superplastic behavior of the material used in this work led to excessive deformation at the bonding temperature, with consequent restrictions on the bonding pressure and on the resulting bond strengths. The subsequent use of higher bonding pressures with minimal plastic deformation in the second stage of the process resulted in considerable improvements in bond strength. Bonds with shear strengths as high as 70% and 92% respectively of the shear strengths of two aluminium composites, 8090 Al/SiC and 359 Al/SiC (given the same thermal cycles including post solution treatment and ageing), have been achieved.

  9. In situ ESR study to detect the diffusion of free H and creation of dangling bonds in hydrogenated amorphous silicon

    NASA Astrophysics Data System (ADS)

    Das, U. K.; Yasuda, T.; Yamasaki, S.

    2001-06-01

    In situ electron spin resonance (ESR) was studied during exposure of hydrogenated amorphous silicon (a-Si:H) films to atomic hydrogen (H) generated by a remote plasma. A high diffusion coefficient of free atomic H (>10-10 cm2 s-1) is observed in a-Si:H films at the very initial stage of H treatment. The H creates additional dangling bonds (~1013 cm-2) during in-diffusion. The diffusion mechanism of such free H is a self-limiting process. The dangling bonds created at the very initial stage of H exposure act as the trapping sites for the impinging H atoms. Consequently, the effective diffusion coefficient (Deff) reduces with H treatment time. The Deff for plasma in-diffusion of H with a relatively wide time span reported in literature is considered to be the resultant of the diffusion coefficient of free H and the bonded H. The characteristic depth of dangling-bond distribution decreases with increasing H treatment temperature. The activated rate constants of db creation reactions dominate over the activated free-H diffusion to determine the distribution of additional dangling bonds at different treatment temperatures.

  10. Nuclear magnetic resonance study of the bonding and diffusion of CO chemisorbed on Pd

    SciTech Connect

    Shore, S.E.; Ansermet, J.; Slichter, C.P.; Sinfelt, J.H.

    1987-03-02

    The authors report use of /sup 17/O and /sup 13/C NMR to study the bonding of CO on Pd particles. By /sup 17/O-/sup 13/C double resonance, they measure the CO bond length to be 1.20 +- 0.03 A. The /sup 13/C resonance frequency is exceptionally high, 310 ppm above values typical for metal carbonyls. Evidence that the shift arises from electron-spin polarization is given from studies of the magnitude and the dependence on temperature and frequency of the /sup 13/C spin-lattice relaxation time. A diffusion enegy of 6 +- 2 kcal/mole, half that of CO on Pt, is deduced from motional narrowing of the /sup 13/C NMR line.

  11. Nuclear magnetic resonance study of the bonding and diffusion of CO chemisorbed on Pd

    NASA Astrophysics Data System (ADS)

    Shore, Susan E.; Ansermet, Jean-Philippe; Slichter, Charles P.; Sinfelt, John H.

    1987-03-01

    The authors report use of 17O and 13C NMR to study the bonding of CO on Pd particles. By 17-13C double resonance, they measure the CO bond length to be 1.20+/-0.03 Å. The 13C resonance frequency is exceptionally high, 310 ppm above values typical for metal carbonyls. Evidence that the shift arises from electron-spin polarization is given from studies of the magnitude and the dependence on temperature and frequency of the 13C spin-lattice relaxation time. A diffusion enegy of 6+/-2 kcal/mole, half that of CO on Pt, is deduced from motional narrowing of the 13C NMR line.

  12. Elastic stability of superplastically formed/diffusion-bonded orthogonally corrugated core sandwich plates

    NASA Technical Reports Server (NTRS)

    Ko, W. L.

    1980-01-01

    The paper concerns the elastic buckling behavior of a newly developed superplastically formed/diffusion-bonded (SPF/DB) orthogonally corrugated core sandwich plate. Uniaxial buckling loads were calculated for this type of sandwich plate with simply supported edges by using orthotropic sandwich plate theory. The buckling behavior of this sandwich plate was then compared with that of an SPF/DB unidirectionally corrugated core sandwich plate under conditions of equal structural density. It was found that the buckling load for the former was considerably higher than that of the latter.

  13. Elastic constants for superplastically formed/diffusion-bonded corrugated sandwich core

    NASA Technical Reports Server (NTRS)

    Ko, W. L.

    1980-01-01

    Formulas and associated graphs for evaluating the effective elastic constants for a superplastically formed/diffusion bonded (SPF/DB) corrugated sandwich core, are presented. A comparison of structural stiffnesses of the sandwich core and a honeycomb core under conditions of equal sandwich core density was made. The stiffness in the thickness direction of the optimum SPF/DB corrugated core (that is, triangular truss core) is lower than that of the honeycomb core, and that the former has higher transverse shear stiffness than the latter.

  14. Galactic civilizations: Population dynamics and interstellar diffusion

    NASA Technical Reports Server (NTRS)

    Newman, W. I.; Sagan, C.

    1978-01-01

    The interstellar diffusion of galactic civilizations is reexamined by potential theory; both numerical and analytical solutions are derived for the nonlinear partial differential equations which specify a range of relevant models, drawn from blast wave physics, soil science, and, especially, population biology. An essential feature of these models is that, for all civilizations, population growth must be limited by the carrying capacity of the environment. Dispersal is fundamentally a diffusion process; a density-dependent diffusivity describes interstellar emigration. Two models are considered: the first describing zero population growth (ZPG), and the second which also includes local growth and saturation of a planetary population, and for which an asymptotic traveling wave solution is found.

  15. Extracting the diffusion tensor from molecular dynamics simulation with Milestoning

    SciTech Connect

    Mugnai, Mauro L.; Elber, Ron

    2015-01-07

    We propose an algorithm to extract the diffusion tensor from Molecular Dynamics simulations with Milestoning. A Kramers-Moyal expansion of a discrete master equation, which is the Markovian limit of the Milestoning theory, determines the diffusion tensor. To test the algorithm, we analyze overdamped Langevin trajectories and recover a multidimensional Fokker-Planck equation. The recovery process determines the flux through a mesh and estimates local kinetic parameters. Rate coefficients are converted to the derivatives of the potential of mean force and to coordinate dependent diffusion tensor. We illustrate the computation on simple models and on an atomically detailed system—the diffusion along the backbone torsions of a solvated alanine dipeptide.

  16. Dynamic Fracture Behavior of Plastic-Bonded Explosives

    NASA Astrophysics Data System (ADS)

    Fu, Hua; Li, Jun-Ling; Tan, Duo-Wang; Ifp, Caep Team

    2011-06-01

    Plastic-Bonded Explosives (PBX) are used as important energetic materials in nuclear or conventional weapons. Arms Warhead in the service process and the ballistic phase, may experience complex process such as long pulse and higher loading, compresson, tension and reciprocating compression - tension, friction with the projectile shell, which would lead to explosive deformation and fracture.And the dynamic deformation and fracture behavior of PBX subsequently affect reaction characteristics and initiation mechanism in explosives, then having influence on explosives safety. The dynamic fracure behavior of PBX are generally complex and not well studied or understood. In this paper, the dynamic fracture of explosives are conducted using a Kolsky bar. The Brazilian test, also known as a indirect tensile test or splitting test, is chosen as the test method. Tensile strength under different strain rates are obtained using quartz crystal embedded in rod end. The dynamic deformation and fracture process are captured in real-time by high-speed digital camera, and the displacement and strain fields distribution before specimen fracture are obtained by digital correlation method. Considering the non-uniform microstructure of explosives,the dynamic fracture behavior of explosive are simulated by discrete element method, the simulation results can reproduce the deformation and fracture process in Brazilian test using a maximum tensile strain criterion.

  17. Ultrafast internal dynamics of flexible hydrogen-bonded supramolecular complexes.

    PubMed

    Olschewski, Martin; Knop, Stephan; Seehusen, Jaane; Lindner, Jörg; Vöhringer, Peter

    2011-02-24

    Supramolecular chemistry is intimately linked to the dynamical interplay between intermolecular forces and intramolecular flexibility. Here, we studied the ultrafast equilibrium dynamics of a supramolecular hydrogen-bonded receptor-substrate complex, 18-crown-6 monohydrate, using Fourier transform infrared (FTIR) and two-dimensional infrared (2DIR) spectroscopy in combination with numerical simulations based on molecular mechanics, density functional theory, and transition state theory. The theoretical calculations suggest that the flexibility of the macrocyclic crown ether receptor is related to an ultrafast crankshaft isomerization occurring on a time scale of several picoseconds and that the OH stretching vibrations of the substrate can serve as internal probes for the receptor's flexibility. The importance of population transfer among the vibrational modes of a given binding motif and of chemical exchange between spectroscopically distinguishable binding motifs for shaping the two-dimensional infrared spectrum and its temporal evolution is discussed. PMID:21271721

  18. Deformable silicon membrane for dynamic linear laser beam diffuser

    NASA Astrophysics Data System (ADS)

    Masson, J.; Bich, A.; Herzig, H. P.; Bitterli, R.; Noell, W.; Scharf, T.; Voelkel, R.; Weible, K. J.; de Rooij, N. F.

    2010-02-01

    We present a dynamic laser beam shaper based on MEMS technology. We show a prototype of a dynamic diffuser made of single crystal silicon. A linearly deformable silicon micromembrane is used to diffuse a laser beam in one dimension. Resonance frequencies of the membrane can range from 1 kHz to 20 kHz. Mode shapes of the deformable mirror are excited using magnetic actuation. Diffusing angle can be tuned by adjusting the driving current in the membrane. We measured a diffusing angle of 1° for an applied current of 40 mA. The aluminum coated mirror can handle 140 W/cm2 of visible to infrared optical power. Application to smooth out interference pattern generated by a static diffuser is shown.

  19. Dynamics and pattern formation in a cancer network with diffusion

    NASA Astrophysics Data System (ADS)

    Zheng, Qianqian; Shen, Jianwei

    2015-10-01

    Diffusion is ubiquitous inside cells, and it is capable of inducing spontaneous pattern formation in reaction-diffusion systems on a spatially homogeneous domain. In this paper, we investigate the dynamics of a diffusive cancer network regulated by microRNA and obtain the condition that the network undergoes a Hopf bifurcation and a Turing pattern bifurcation. In addition, we also develop the amplitude equation of the network model by using Taylor series expansion, multi-scaling and further expansion in powers of a small parameter. As a result of these analyses, we obtain the explicit condition on how the dynamics of the diffusive cancer network evolve. These results reveal that this system has rich dynamics, such as spotted stripe and hexagon patterns. The bifurcation diagram helps us understand the biological mechanism in the cancer network. Finally, numerical simulations confirm our analytical results.

  20. Fluid dynamics of double diffusive systems

    NASA Astrophysics Data System (ADS)

    Koseff, J. R.

    1991-04-01

    A study of mixing processes in doubly diffusive systems is being conducted. Continuous gradients of two diffusing components (heat and salinity in our case) are being used as initial conditions, and forcing is introduced by lateral heatings and surface shear. The goals of the proposed work include: (1) quantification of the effects of finite amplitude disturbances on stable, double diffusive systems, particularly with respect to lateral heating, (2) development of an improved understanding of the physical phenomena present in wind-driven shear flows in double diffusive stratified environments, (3) increasing our knowledge-base on turbulent flow in stratified environments and how to represent it, and (4) formulation of a numerical code for such flows. The work is being carried out in an experimental facility which is located in the Stanford Environmental Fluid Mechanics Laboratory, and on laboratory minicomputers and CRAY computers. In particular, our overall goals are as follows: (1) develop more general stability and scaling criteria for the destabilization of doubly-stratified systems, (2) further study the variation of flow structure and scales with Rayleigh ratio and lateral heating ratio, (3) further delineate the mechanisms governing convective layer formation and merging, (4) study the mixing processes within the convective layers and across interfaces, and estimate the heat and mass fluxes in such a system, (5) quantify the effects of turbulence and coherent structures (due to a wind-driven surface shear) on a doubly stratified system, and (6) study the interaction between surface shear and side-wall heating destabilization mechanisms.

  1. Diffusion bonding of iron aluminide Fe{sub 72}Al{sub 28} using a copper interlayer

    SciTech Connect

    Torun, O.; Celikyuerek, I.; Guerler, R.

    2008-07-15

    An Fe{sub 72}Al{sub 28} alloy was diffusion-bonded using a copper interlayer under vacuum at 1075 deg. C for 1 h, 2 h, 4 h and 6 h durations at 3.2 MPa applied pressure. The bond microstructure was found to be composed of the copper rich interlayer, copper rich precipitates and the base metal. SEM-EDS studies indicated major diffusion of aluminium and iron atoms from Fe{sub 72}Al{sub 28} into the copper interlayer and copper atoms from the copper interlayer into the Fe{sub 72}Al{sub 28} matrix. SEM observations of fractured surfaces of the diffusion-bonded samples showed some plastic deformation and signs of good bonding. Cu{sub 3}Al and B{sub 2}-FeAl-based phases were identified by SEM-EDS and X-ray diffraction studies at the bond and on the fracture surfaces of all samples investigated. Good bonding was achieved with a maximum shear strength of 298 MPa which is 65% of the parent material shear strength for a sample diffusion-bonded for 6 h.

  2. Diffusion Bonding of Ti-6Al-4V Sheet with Ti-6Al-4V Foam for Biomedical Implant Applications

    NASA Astrophysics Data System (ADS)

    Hamilton, Brittany; Oppenheimer, Scott; Dunand, David C.; Lewis, Daniel

    2013-12-01

    Advanced metallic bone implants are designed to have a porous surface to improve osseointegration and reduce risks of loosening. An alternative approach to existing surface treatments to create a porous surface is to bond separately produced metallic foams onto the implant. To assess the feasibility of this approach, a Ti-6Al-4V foam was diffusion bonded onto bulk Ti-6Al-4V in an argon atmosphere at temperatures between 1173 K and 1223 K (900 °C and 950 °C) for times between 45 and 75 minutes. These specimens were tested in tension to determine bond quality: failures occurred in the foam, indicating a strong diffusion-bonded interface. The quality of the bond was confirmed by metallographic studies, indicating that this approach, which can also be applied to creating of sandwich with porous cores, is successful.

  3. Microstructure and mechanical strength of diffusion bonded joints between silicon carbide and F82H steel

    NASA Astrophysics Data System (ADS)

    Zhong, Zhihong; Hinoki, Tatsuya; Kohyama, Akira

    2011-10-01

    The combination of SiC and reduced activation ferritic/martensitic steels is attractive for fusion applications because it is expected to offer high thermal efficiency, high reliability and superior safety characteristic under a neutron irradiation environment. In this paper, diffusion bonding of SiC to F82H steel has been investigated. Direct joining of SiC to F82H was unsuccessful due to a large residual stress generated in the joint. A double W/Cu and a multiple W/Ni/Cu/Ni interlayer were used to reduce the residual stress, and encouraging results were obtained. The interfacial microstructure examination revealed that the various interfaces were bonded well. Diffusion products in the reaction zones were identified. The shear strength of the SiC/F82H joints measured by knife-edge tests at room temperature was found to increase with the increase in the joining temperature, and reached a maximum of 41.3 MPa. The fracture surfaces of the joints were also analyzed.

  4. Detailed analysis of surface asperity deformation mechanism in diffusion bonding of steel hollow structural components

    NASA Astrophysics Data System (ADS)

    Zhang, C.; Li, H.; Li, M. Q.

    2016-05-01

    This study focused on the detailed analysis of surface asperity deformation mechanism in similar diffusion bonding as well as on the fabrication of high quality martensitic stainless steel hollow structural components. A special surface with regular patterns was processed to be joined so as to observe the extent of surface asperity deformation under different bonding pressures. Results showed that an undamaged hollow structural component has been obtained with full interfacial contact and the same shear strength to that of base material. Fracture surface characteristic combined with surface roughness profiles distinctly revealed the enhanced surface asperity deformation as the applied pressure increases. The influence of surface asperity deformation mechanism on joint formation was analyzed: (a) surface asperity deformation not only directly expanded the interfacial contact areas, but also released deformation heat and caused defects, indirectly accelerating atomic diffusion, then benefits to void shrinkage; (b) surface asperity deformation readily introduced stored energy difference between two opposite sides of interface grain boundary, resulting in strain induced interface grain boundary migration. In addition, the influence of void on interface grain boundary migration was analyzed in detail.

  5. Diffuse-charge dynamics in electrochemical systems

    NASA Astrophysics Data System (ADS)

    Bazant, Martin Z.; Thornton, Katsuyo; Ajdari, Armand

    2004-08-01

    The response of a model microelectrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem consists of a symmetric binary electrolyte between parallel-plate blocking electrodes, which suddenly apply a voltage. Compact Stern layers on the electrodes are also taken into account. The Nernst-Planck-Poisson equations are first linearized and solved by Laplace transforms for small voltages, and numerical solutions are obtained for large voltages. The “weakly nonlinear” limit of thin double layers is then analyzed by matched asymptotic expansions in the small parameter ɛ=λD/L , where λD is the screening length and L the electrode separation. At leading order, the system initially behaves like an RC circuit with a response time of λDL/D (not λD2/D ), where D is the ionic diffusivity, but nonlinearity violates this common picture and introduces multiple time scales. The charging process slows down, and neutral-salt adsorption by the diffuse part of the double layer couples to bulk diffusion at the time scale, L2/D . In the “strongly nonlinear” regime (controlled by a dimensionless parameter resembling the Dukhin number), this effect produces bulk concentration gradients, and, at very large voltages, transient space charge. The article concludes with an overview of more general situations involving surface conduction, multicomponent electrolytes, and Faradaic processes.

  6. Observation of the slow, Debye-like relaxation in hydrogen-bonded liquids by dynamic light scattering

    NASA Astrophysics Data System (ADS)

    Wang, Yangyang; Griffin, Philip J.; Holt, Adam; Fan, Fei; Sokolov, Alexei P.

    2014-03-01

    The slow, Debye-like relaxation in hydrogen-bonded liquids has largely remained a dielectric phenomenon and has thus far eluded observation by other experimental techniques. Here we report the first observation of a slow, Debye-like relaxation by both depolarized dynamic light scattering (DLS) and dielectric spectroscopy in a model hydrogen-bonded liquid, 2-ethyl-4-methylimidazole (2E4MIm). The relaxation times obtained by these two techniques are in good agreement and can be well explained by the Debye model of rotational diffusion. On the one hand, 2E4MIm is analogous to the widely studied monohydroxy alcohols in which transient chain-like supramolecular structure can be formed by hydrogen bonding. On the other hand, the hydrogen-bonded backbone of 2E4MIm is much more optically polarizable, making it possible to apply light scattering to study the dynamics of the supramolecular structure. These findings provide the missing evidence of the slow, Debye-like relaxation in DLS and open the venue for the application of dynamic light scattering to the study of supramolecular structures in hydrogen-bonded liquids.

  7. Interface microstructures in the diffusion bonding of a titanium alloy Ti 6242 to an Inconel 625

    SciTech Connect

    Aleman, B.; Gutierrez, I.; Urcola, J.J. . Dept. of Materials)

    1995-02-01

    Surveys carried out by some oil companies have shown a recent and clear trend toward drilling wells to greater depths. As the drilling for oil and gas gets deeper, the requirements of materials for tubing become more stringent, due to the rise in temperature and pressure and also because the tubes have to sustain their own weight. In this paper, Ti6242 alloy has been diffusion bonded to a superalloy INCONEL 625. The microstructures of the as-processed products have been analyzed using optical metallography, scanning electron microscope (SEM), and scanning transmission electron microscope (STEM) techniques. The interdiffusion of the different elements through the interface has been determined using energy-dispersive spectroscopy (EDS) microanalysis in both a SEM and a STEM. Several regions around the original interface have been observed. Starting from the superalloy INCONEL 625, first a sigma phase (Cr[sub 4]Ni[sub 3]Mo[sub 2]), followed by several phases like NbNi[sub 3], [eta]Ni[sub 3]Ti, Cr(20 pct Mo), [beta] Cr[sub 2]Ti, NiTi, TiO, TiNi, and Ti[sub 2]Ni intermetallics, just before the Ti6242 have been identified. Because the diffusion of Ni in Ti is faster than the diffusion of Ti in the superalloy, a Kirkendall effect was produced. The sequence of formation of the different phases were in agreement with the ternary Ti-Cr-Ni diagram.

  8. Towards a unified description of the hydrogen bond network of liquid water: A dynamics based approach

    SciTech Connect

    Ozkanlar, Abdullah Zhou, Tiecheng; Clark, Aurora E.

    2014-12-07

    The definition of a hydrogen bond (H-bond) is intimately related to the topological and dynamic properties of the hydrogen bond network within liquid water. The development of a universal H-bond definition for water is an active area of research as it would remove many ambiguities in the network properties that derive from the fixed definition employed to assign whether a water dimer is hydrogen bonded. This work investigates the impact that an electronic-structure based definition, an energetic, and a geometric definition of the H-bond has upon both topological and dynamic network behavior of simulated water. In each definition, the use of a cutoff (either geometric or energetic) to assign the presence of a H-bond leads to the formation of transiently bonded or broken dimers, which have been quantified within the simulation data. The relative concentration of transient species, and their duration, results in two of the three definitions sharing similarities in either topological or dynamic features (H-bond distribution, H-bond lifetime, etc.), however no two definitions exhibit similar behavior for both classes of network properties. In fact, two networks with similar local network topology (as indicated by similar average H-bonds) can have dramatically different global network topology (as indicated by the defect state distributions) and altered H-bond lifetimes. A dynamics based correction scheme is then used to remove artificially transient H-bonds and to repair artificially broken bonds within the network such that the corrected network exhibits the same structural and dynamic properties for two H-bond definitions (the properties of the third definition being significantly improved). The algorithm described represents a significant step forward in the development of a unified hydrogen bond network whose properties are independent of the original hydrogen bond definition that is employed.

  9. Time-reversible molecular dynamics algorithms with bond constraints

    NASA Astrophysics Data System (ADS)

    Toxvaerd, Søren; Heilmann, Ole J.; Ingebrigtsen, Trond; Schrøder, Thomas B.; Dyre, Jeppe C.

    2009-08-01

    Time-reversible molecular dynamics algorithms with bond constraints are derived. The algorithms are stable with and without a thermostat and in double precision as well as in single-precision arithmetic. Time reversibility is achieved by applying a central-difference expression for the velocities in the expression for Gauss' principle of least constraint. The imposed time symmetry results in a quadratic expression for the Lagrange multiplier. For a system of complex molecules with connected constraints the corresponding set of coupled quadratic equations is easily solved by a consecutive iteration scheme. The algorithms were tested on two models. One is a dumbbell model of Toluene, the other system consists of molecules with four connected constraints forming a triangle and a branch point of constraints. The equilibrium particle distributions and the mean-square particle displacements for the dumbbell model were compared to the corresponding functions obtained by GROMACS. The agreement is perfect within statistical error.

  10. Diffusive dynamics of nanoparticles in ultra-confined media

    SciTech Connect

    Jacob, Jack Deodato; Conrad, Jacinta; Krishnamoorti, Ramanan; Retterer, Scott T; He, Kai

    2015-01-01

    Differential dynamic microscopy (DDM) was used to investigate the diffusive dynamics of nanoparticles of diameter 200 400 nm that were strongly confined in a periodic square array of cylindrical nanoposts. The minimum distance between posts was 1.3 5 times the diameter of the nanoparticles. The image structure functions obtained from the DDM analysis were isotropic and could be fit by a stretched exponential function. The relaxation time scaled diffusively across the range of wave vectors studied, and the corresponding scalar diffusivities decreased monotonically with increased confinement. The decrease in diffusivity could be described by models for hindered diffusion that accounted for steric restrictions and hydrodynamic interactions. The stretching exponent decreased linearly as the nanoparticles were increasingly confined by the posts. Together, these results are consistent with a picture in which strongly confined nanoparticles experience a heterogeneous spatial environment arising from hydrodynamics and volume exclusion on time scales comparable to cage escape, leading to multiple relaxation processes and Fickian but non-Gaussian diffusive dynamics.

  11. Diffusive dynamics of nanoparticles in ultra-confined media

    DOE PAGESBeta

    Jacob, Jack Deodato; Conrad, Jacinta; Krishnamoorti, Ramanan; Retterer, Scott T; He, Kai

    2015-01-01

    Differential dynamic microscopy (DDM) was used to investigate the diffusive dynamics of nanoparticles of diameter 200 400 nm that were strongly confined in a periodic square array of cylindrical nanoposts. The minimum distance between posts was 1.3 5 times the diameter of the nanoparticles. The image structure functions obtained from the DDM analysis were isotropic and could be fit by a stretched exponential function. The relaxation time scaled diffusively across the range of wave vectors studied, and the corresponding scalar diffusivities decreased monotonically with increased confinement. The decrease in diffusivity could be described by models for hindered diffusion that accountedmore » for steric restrictions and hydrodynamic interactions. The stretching exponent decreased linearly as the nanoparticles were increasingly confined by the posts. Together, these results are consistent with a picture in which strongly confined nanoparticles experience a heterogeneous spatial environment arising from hydrodynamics and volume exclusion on time scales comparable to cage escape, leading to multiple relaxation processes and Fickian but non-Gaussian diffusive dynamics.« less

  12. Multiparticle collision dynamics for diffusion-influenced signaling pathways

    NASA Astrophysics Data System (ADS)

    Strehl, R.; Rohlf, K.

    2016-08-01

    An efficient yet accurate simulation method for modeling diffusion-influenced reaction networks is presented. The method extends existing reactive multiparticle collision dynamics by incorporating species-dependent diffusion coefficients, and developing theoretical expressions for the reactant-dependent diffusion control. This off-lattice particle-based mesoscopic simulation tool is particularly suited for problems in which detailed descriptions of particle trajectories and local reactions are required. Numerical simulations of an intracellular signaling pathway for bacterial chemotaxis are carried out to validate our approach, and to demonstrate its efficiency.

  13. Crossover from superdiffusive to diffusive dynamics in fluctuating light fields

    NASA Astrophysics Data System (ADS)

    Marqués, Manuel I.

    2016-06-01

    The expressions for the optical drag force, the equilibrium kinetic energy, and the diffusion constant of an electric dipole in a light field consisting of electromagnetic plane waves with polarizations randomly distributed and fluctuating phases are obtained. The drag force is proportional to the extinction cross section of the dipole and to the intensity. The diffusion constant does not depend on the amplitude of the electromagnetic field and is proportional to the time interval between fluctuations. Numerical simulations for the dynamics of a resonant dipole, initially at rest, show the crossover between the superdiffusive and the diffusive regimes theoretically predicted.

  14. Inferring Diffusion Dynamics from FCS in Heterogeneous Nuclear Environments

    PubMed Central

    Tsekouras, Konstantinos; Siegel, Amanda P.; Day, Richard N.; Pressé, Steve

    2015-01-01

    Fluorescence correlation spectroscopy (FCS) is a noninvasive technique that probes the diffusion dynamics of proteins down to single-molecule sensitivity in living cells. Critical mechanistic insight is often drawn from FCS experiments by fitting the resulting time-intensity correlation function, G(t), to known diffusion models. When simple models fail, the complex diffusion dynamics of proteins within heterogeneous cellular environments can be fit to anomalous diffusion models with adjustable anomalous exponents. Here, we take a different approach. We use the maximum entropy method to show—first using synthetic data—that a model for proteins diffusing while stochastically binding/unbinding to various affinity sites in living cells gives rise to a G(t) that could otherwise be equally well fit using anomalous diffusion models. We explain the mechanistic insight derived from our method. In particular, using real FCS data, we describe how the effects of cell crowding and binding to affinity sites manifest themselves in the behavior of G(t). Our focus is on the diffusive behavior of an engineered protein in 1) the heterochromatin region of the cell’s nucleus as well as 2) in the cell’s cytoplasm and 3) in solution. The protein consists of the basic region-leucine zipper (BZip) domain of the CCAAT/enhancer-binding protein (C/EBP) fused to fluorescent proteins. PMID:26153697

  15. Specific ions modulate diffusion dynamics of hydration water on lipid membrane surfaces.

    PubMed

    Song, Jinsuk; Franck, John; Pincus, Philip; Kim, Mahn Won; Han, Songi

    2014-02-12

    Effects of specific ions on the local translational diffusion of water near large hydrophilic lipid vesicle surfaces were measured by Overhauser dynamic nuclear polarization (ODNP). ODNP relies on an unpaired electron spin-containing probe located at molecular or surface sites to report on the dynamics of water protons within ~10 Å from the spin probe, which give rise to spectral densities for electron-proton cross-relaxation processes in the 10 GHz regime. This pushes nuclear magnetic resonance relaxometry to more than an order of magnitude higher frequencies than conventionally feasible, permitting the measurement of water moving with picosecond to subnanosecond correlation times. Diffusion of water within ~10 Å of, i.e., up to ~3 water layers around the spin probes located on hydrophilic lipid vesicle surfaces is ~5 times retarded compared to the bulk water translational diffusion. This directly reflects on the activation barrier for surface water diffusion, i.e., how tightly water is bound to the hydrophilic surface and surrounding waters. We find this value to be modulated by the presence of specific ions in solution, with its order following the known Hofmeister series. While a molecular description of how ions affect the hydration structure at the hydrophilic surface remains to be answered, the finding that Hofmeister ions directly modulate the surface water diffusivity implies that the strength of the hydrogen bond network of surface hydration water is directly modulated on hydrophilic surfaces. PMID:24456096

  16. The interstitialcy diffusion in FCC copper: A molecular dynamics study

    SciTech Connect

    Bukkuru, S. Rao, A. D. P.; Warrier, M.

    2015-06-24

    Damage of materials due to neutron irradiation occurs via energetic cascades caused by energetic primary knock-on atoms (PKA) created by the energetic neutron as it passes through the material. These cascades result in creation of Frenkel Pairs (interstitials and vacancies). The interstitials and vacancies diffuse and recombine to (I) nullify the damage when an interstitial recombines with a vacancy, (II) form interstitial clusters when two or more interstitials recombine, and (III) form vacancy clusters when several vacancies come together. The latter two processes result in change of material properties. Interstitial diffusion has reported time-scales of microseconds and vacancy diffusion has diffusion time-scales of the order of seconds. We have carried out molecular dynamics (MD) simulations of interstitial diffusion in crystal Cu to study the mechanism of diffusion. It is found that interstitialcy diffusion – wherein an interstitial displaces a lattice atom thereby making the lattice atom an interstitial – has time-scales of a few tens of pico-seconds. Therefore we propose that the “interstitialcy diffusion” mechanism could play a major part in the diffusive-recombinations of the Frenkel Pairs created during the cascade.

  17. Recovering position-dependent diffusion from biased molecular dynamics simulations

    SciTech Connect

    Ljubetič, Ajasja; Urbančič, Iztok; Štrancar, Janez

    2014-02-28

    All atom molecular dynamics (MD) models provide valuable insight into the dynamics of biophysical systems, but are limited in size or length by the high computational demands. The latter can be reduced by simulating long term diffusive dynamics (also known as Langevin dynamics or Brownian motion) of the most interesting and important user-defined parts of the studied system, termed collective variables (colvars). A few hundred nanosecond-long biased MD trajectory can therefore be extended to millisecond lengths in the colvars subspace at a very small additional computational cost. In this work, we develop a method for determining multidimensional anisotropic position- and timescale-dependent diffusion coefficients (D) by analysing the changes of colvars in an existing MD trajectory. As a test case, we obtained D for dihedral angles of the alanine dipeptide. An open source Mathematica{sup ®} package, capable of determining and visualizing D in one or two dimensions, is available at https://github.com/lbf-ijs/DiffusiveDynamics . Given known free energy and D, the package can also generate diffusive trajectories.

  18. Recovering position-dependent diffusion from biased molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Ljubetič, Ajasja; Urbančič, Iztok; Štrancar, Janez

    2014-02-01

    All atom molecular dynamics (MD) models provide valuable insight into the dynamics of biophysical systems, but are limited in size or length by the high computational demands. The latter can be reduced by simulating long term diffusive dynamics (also known as Langevin dynamics or Brownian motion) of the most interesting and important user-defined parts of the studied system, termed collective variables (colvars). A few hundred nanosecond-long biased MD trajectory can therefore be extended to millisecond lengths in the colvars subspace at a very small additional computational cost. In this work, we develop a method for determining multidimensional anisotropic position- and timescale-dependent diffusion coefficients (D) by analysing the changes of colvars in an existing MD trajectory. As a test case, we obtained D for dihedral angles of the alanine dipeptide. An open source Mathematica® package, capable of determining and visualizing D in one or two dimensions, is available at https://github.com/lbf-ijs/DiffusiveDynamics. Given known free energy and D, the package can also generate diffusive trajectories.

  19. Recovering position-dependent diffusion from biased molecular dynamics simulations.

    PubMed

    Ljubetič, Ajasja; Urbančič, Iztok; Štrancar, Janez

    2014-02-28

    All atom molecular dynamics (MD) models provide valuable insight into the dynamics of biophysical systems, but are limited in size or length by the high computational demands. The latter can be reduced by simulating long term diffusive dynamics (also known as Langevin dynamics or Brownian motion) of the most interesting and important user-defined parts of the studied system, termed collective variables (colvars). A few hundred nanosecond-long biased MD trajectory can therefore be extended to millisecond lengths in the colvars subspace at a very small additional computational cost. In this work, we develop a method for determining multidimensional anisotropic position- and timescale-dependent diffusion coefficients (D) by analysing the changes of colvars in an existing MD trajectory. As a test case, we obtained D for dihedral angles of the alanine dipeptide. An open source Mathematica(®) package, capable of determining and visualizing D in one or two dimensions, is available at https://github.com/lbf-ijs/DiffusiveDynamics. Given known free energy and D, the package can also generate diffusive trajectories. PMID:24588150

  20. Application of superplastically formed and diffusion bonded aluminum to a laminar flow control leading edge

    NASA Technical Reports Server (NTRS)

    Goodyear, M. D.

    1987-01-01

    NASA sponsored the Aircraft Energy Efficiency (ACEE) program in 1976 to develop technologies to improve fuel efficiency. Laminar flow control was one such technology. Two approaches for achieving laminar flow were designed and manufactured under NASA sponsored programs: the perforated skin concept used at McDonnell Douglas and the slotted design used at Lockheed-Georgia. Both achieved laminar flow, with the slotted design to a lesser degree (JetStar flight test program). The latter design had several fabrication problems concerning springback and adhesive flow clogging the air flow passages. The Lockheed-Georgia Company accomplishments is documented in designing and fabricating a small section of a leading edge article addressing a simpler fabrication method to overcome the previous program's manufacturing problems, i.e., design and fabrication using advanced technologies such as diffusion bonding of aluminum, which has not been used on aerospace structures to date, and the superplastic forming of aluminum.

  1. Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics.

    PubMed

    Straight, Shelby C; Paesani, Francesco

    2016-08-25

    To probe the dynamic nature of the hydrogen bond network in water, linear and nonlinear infrared spectra of dilute HOD in H2O are computed from many-body molecular dynamics simulations with the MB-pol potential, which have been shown to accurately predict the properties of water from the gas to the condensed phase. The effects of various approximations to the many-body expansion of the dipole moment surface on the OD-stretch absorption line shapes are analyzed at different levels of theory. The interplay between effects associated with the variation of the HOD dipole moment and instantaneous nuclear configurations causes qualitative differences in the absorption profiles, which are traced back to how induction contributions are treated within the many-body formalism. Further analysis of the multidimensional infrared spectra demonstrates that the spectral diffusion of the OD stretching frequencies depends explicitly on the level of truncation in the many-body expansion of the dipole moment in the short-time regime that is associated with intact hydrogen-bond dynamics. In contrast, the long-time evolution of spectral diffusion, describing collective rearrangements of the hydrogen-bond network, is effectively independent of the details with which many-body contributions to the dipole moment are represented. PMID:27109247

  2. Multicomponent diffusion in molten LiCl-KCl: Dynamical correlations and divergent Maxwell-Stefan diffusivities

    NASA Astrophysics Data System (ADS)

    Chakraborty, Brahmananda; Wang, Jin; Eapen, Jacob

    2013-05-01

    Multicomponent diffusional mechanisms in the ternary LiCl-KCl system are elucidated using the Green-Kubo formalism and equilibrium molecular dynamics simulations. The Maxwell-Stefan (MS) diffusion matrix is evaluated from the Onsager dynamical matrix that contains the diffusion flux correlation functions. From the temporal behavior of the correlation functions, we observe that the Li-Li and Li-Cl ion pairs have a pronounced cage dynamics that remains noticeably strong even at high temperatures. Even though the Onsager coefficients, which are the time integrals of the diffusion flux correlation functions, portray a relatively smooth variation across various compositions and temperatures, we observe a sign change and a divergent-like behavior for the MS diffusivity of the K-Li ion pair at a temperature of ˜1100 K for the eutectic composition, and at a KCl mole fraction of ˜0.49 at 1043 K. Negative MS diffusivities, while unusual, are however shown to satisfy the nonnegative entropic constraints.

  3. Reactive diffusion bonding of Si3N4 to MA6000

    NASA Astrophysics Data System (ADS)

    Kaysser, W. A.; Frisch, A.; Zhang, W.; Petzow, G.

    The procedure for joining Si3N4 to the MA6000 superalloy by diffusion bonding during HIP is described. Due to the large thermal mismatch between both components, it was necessary to introduce multiphase interlayers to allow relaxation of thermal stresses. Calculations of the stress development and the results of experiments showed that stress relaxation by thin soft interlayers in Si3N4/MA6000 is very limited: during bonding of Si3N4 to metals suitable as interlayers, brittle reaction products often form at the metal/ceramic interfaces. Experiments were then performed with iron-based alloys with small thermal expansion coefficients at low temperatures, combined with V, Nb, and Hf-based layers, and the reactions at the layer interfaces and the fracture surfaces were investigated by SEM, EDX, and WDX. It was found that, in systems with low deformability of the stiff reaction layers, stress relaxation by controlled microcrack formation reduced the interfacial damage and improved the mechanical stability of the joints.

  4. Dynamic urea bond for the design of reversible and self-healing polymers

    PubMed Central

    Ying, Hanze; Zhang, Yanfeng; Cheng, Jianjun

    2014-01-01

    Polymers bearing dynamic covalent bonds may exhibit dynamic properties, such as self-healing, shape memory and environmental adaptation. However, most dynamic covalent chemistries developed so far require either catalyst or change of environmental conditions to facilitate bond reversion and dynamic property change in bulk materials. Here we report the rational design of hindered urea bonds (urea with bulky substituent attached to its nitrogen) and the use of them to make polyureas and poly(urethane-ureas) capable of catalyst-free dynamic property change and autonomous repairing at low temperature. Given the simplicity of the hindered urea bond chemistry (reaction of a bulky amine with an isocyanate), incorporation of the catalyst-free dynamic covalent urea bonds to conventional polyurea or urea-containing polymers that typically have stable bulk properties may further broaden the scope of applications of these widely used materials. PMID:24492620

  5. Diffusion and Segmental Dynamics of Double-Stranded DNA

    NASA Astrophysics Data System (ADS)

    Petrov, E. P.; Ohrt, T.; Winkler, R. G.; Schwille, P.

    2006-12-01

    Diffusion and segmental dynamics of the double-stranded λ-phage DNA polymer are quantitatively studied over the transition range from stiff to semiflexible chains. Spectroscopy of fluorescence fluctuations of single-end fluorescently labeled monodisperse DNA fragments unambiguously shows that double-stranded DNA in the length range of 102 2×104 base pairs behaves as a semiflexible polymer with segmental dynamics controlled by hydrodynamic interactions.

  6. Extracting the diffusion tensor from molecular dynamics simulation with Milestoning.

    PubMed

    Mugnai, Mauro L; Elber, Ron

    2015-01-01

    We propose an algorithm to extract the diffusion tensor from Molecular Dynamics simulations with Milestoning. A Kramers-Moyal expansion of a discrete master equation, which is the Markovian limit of the Milestoning theory, determines the diffusion tensor. To test the algorithm, we analyze overdamped Langevin trajectories and recover a multidimensional Fokker-Planck equation. The recovery process determines the flux through a mesh and estimates local kinetic parameters. Rate coefficients are converted to the derivatives of the potential of mean force and to coordinate dependent diffusion tensor. We illustrate the computation on simple models and on an atomically detailed system-the diffusion along the backbone torsions of a solvated alanine dipeptide. PMID:25573551

  7. Dynamic heterogeneity controls diffusion and viscosity near biological interfaces

    PubMed Central

    Pronk, Sander; Lindahl, Erik

    2014-01-01

    At a nanometer scale, the behavior of biological fluids is largely governed by interfacial physical chemistry. This may manifest as slowed or anomalous diffusion. Here we describe how measures developed for studying glassy systems allow quantitative measurement of interfacial effects on water dynamics, showing that correlated motions of particles near a surface result in a viscosity greater than anticipated from individual particle motions. This effect arises as a fundamental consequence of spatial heterogeneity on nanometer length scales and applies to any fluid near any surface. Increased interfacial viscosity also causes the classic finding that large solutes such as proteins diffuse much more slowly than predicted in bulk water. This has previously been treated via an empirical correction to the solute size: the hydrodynamic radius. Using measurements of quantities from theories of glass dynamics, we can now calculate diffusion constants from molecular details alone, eliminating the empirical correction factor. PMID:24398864

  8. A Dynamic Pathway for Stone-Wales Bond Rotation on Carbon Nanotubes through Diamond-Like Bonds

    NASA Technical Reports Server (NTRS)

    Wei, Chen-Yu; Srivastava, Deepak; Cho, Kyeong-Jae; Menon, Madhu

    2003-01-01

    A new lower energy barrier with a two-step pathway of Stone-Wales (SW) ,ond rotation on carbon nanotubes (CNTs) is found through molecular dynamics (MD) simulations of CNTs under tension. The first step involves going over to a stable sp3-like metastable configuration with half rotated and partially tilted C-C bond. The second step involves going over to the fully rotated C-C bond with the formation of a SW defect in the nanotube. The energy barrier for this two-step dynamic pathway is significantly lower than the previously known static barrier for in-plane rotation of the C-C bond on a tensile strained (> 4%) CNT.

  9. Diffusion and internal dynamics of proteins in crowded solutions

    NASA Astrophysics Data System (ADS)

    Roosen-Runge, Felix; Hennig, Marcus; Seydel, Tilo; Zhang, Fajun; Schreiber, Frank

    2013-03-01

    Protein function is determined through the interplay of structure, dynamics and the aqueous, but crowded cellular environment. We present a comprehensive study accessing the full hierarchy of protein dynamics in solutions, e.g. vibrations, interdomain motions and diffusion of the entire protein. Quasi-elastic neutron and dynamic light scattering experiments are performed and compared to theoretical predictions. In crowded solutions, both self diffusion Ds and collective diffusion Dc of protein solutions are well described by colloidal concepts, with Ds reduced to 20 % at ~ 20 % volume fraction. Separating the motion of the entire protein molecule, the internal motions are accessed under native conditions. We studied the dynamics before, during and after thermal denaturation, supporting the notion of protein unfolding with subsequent chain entanglement. While long-range motions are reduced in the denatured state, the local flexibility of side chains is found to be enhanced. The frameworks enable further experimental access to the relation of protein function and dynamics at fast time scales.

  10. Random walk properties from lattice bond enumeration: Steady-state diffusion on two- and three-dimensional lattices with traps

    PubMed Central

    Shuler, Kurt E.; Mohanty, Udayan

    1982-01-01

    We have applied the lattice bond enumeration method to the calculation of the steady-state diffusion in a lattice with fixed traps. We show that, to first order in density of traps, our random walk calculations for the effective diffusion constant in lattices with periodically arrayed traps are in exact agreement with calculations carried out previously for randomly arrayed traps embedded in a three-dimensional continuum medium (fluid). Our lattice random walk results are independent of dimension for d > 1, and we conjecture that this is also true for the continuum diffusion model. PMID:16593215

  11. Molecular dynamics simulations of temperature-dependent structures and dynamics of ethylammonium nitrate protic ionic liquid: The role of hydrogen bond

    NASA Astrophysics Data System (ADS)

    Huang, Yiping; Zhou, Guobing; Li, Yunzhi; Yang, Zhen; Shi, Man; Wang, Xueping; Chen, Xiangshu; Zhang, Fei; Li, Wei

    2016-06-01

    Molecular dynamics simulations have been employed to systematically investigate the structure and dynamics properties, hydrogen bond (HB) dynamics of protic ionic liquid (IL) ethylammonium nitrate (EAN) in the temperature range between 300 K and 400 K. The simulation results demonstrate clearly that the temperature almost has little influence on the structures of EAN IL, whereas the translational and the rotational motions of both cations and anions become much faster at higher temperatures. Furthermore, both anions and cations are found to display an obvious sub-diffusive behavior. These changes can be attributed to the temperature-dependent HB strength between the cations and the anions, where the strength of HBs decreases significantly with increasing temperature. Accordingly, the ion-pair association/dissociation dynamics decreases considerably with increasing temperature. Therefore, our simulations reveal at a molecular level that the HBs interactions play an essential role in determining the dynamics properties of protic ILs.

  12. Dynamic Characterization of Crystalline Supramolecular Rotors Assembled through Halogen Bonding.

    PubMed

    Catalano, Luca; Pérez-Estrada, Salvador; Terraneo, Giancarlo; Pilati, Tullio; Resnati, Giuseppe; Metrangolo, Pierangelo; Garcia-Garibay, Miguel A

    2015-12-16

    A modular molecular kit for the preparation of crystalline molecular rotors was devised from a set of stators and rotators to gain simple access to a large number of structures with different dynamic performance and physical properties. In this work, we have accomplished this with crystalline molecular rotors self-assembled by halogen bonding of diazabicyclo[2.2.2]octane, acting as a rotator, and a set of five fluorine-substituted iodobenzenes that take the role of the stator. Using variable-temperature (1)H T1 spin-lattice relaxation measurements, we have shown that all structures display ultrafast Brownian rotation with activation energies of 2.4-4.9 kcal/mol and pre-exponential factors of the order of (1-9) × 10(12) s(-1). Line shape analysis of quadrupolar echo (2)H NMR measurements in selected examples indicated rotational trajectories consistent with the 3-fold or 6-fold symmetric potential of the rotator. PMID:26583701

  13. Methanol diffusion in zeolite HY: a combined quasielastic neutron scattering and molecular dynamics simulation study.

    PubMed

    O'Malley, Alexander J; García Sakai, Victoria; Silverwood, Ian P; Dimitratos, Nikolaos; Parker, Stewart F; Catlow, C Richard A

    2016-06-29

    The diffusion of methanol in zeolite HY is studied using tandem quasielastic neutron scattering (QENS) experiments and molecular dynamics (MD) simulations at 300-400 K. The experimental diffusion coefficients were measured in the range 2-5 × 10(-10) m(2) s(-1) and simulated diffusion coefficients calculated in the range of 1.6-3.2 × 10(-9) m(2) s(-1). Activation energies were measured as 8.8 and 6.9 kJ mol(-1) using QENS and MD respectively. Differences may be attributed predominantly to the experimental use of a dealuminated HY sample, containing significant defects such as strongly adsorbing silanol nests, compared to a perfect simulated crystal containing only evenly distributed Brønsted acid sites. Experimental and simulated diffusivities measured in this study are lower than those obtained from those previously calculated in siliceous faujasite, due to methanol H-bonding to Brønsted acid sites as observed in the MD simulations. However, both experimental and simulated diffusivities were significantly higher than those obtained in NaX, due to the higher concentration of extraframework cations present in the previously studied structures. PMID:27249167

  14. Molecular dynamics simulations of hydrogen diffusion in aluminum

    DOE PAGESBeta

    Zhou, X. W.; El Gabaly, F.; Stavila, V.; Allendorf, M. D.

    2016-03-23

    In this study, hydrogen diffusion impacts the performance of solid-state hydrogen storage materials and contributes to the embrittlement of structural materials under hydrogen-containing environments. In atomistic simulations, the diffusion energy barriers are usually calculated using molecular statics simulations where a nudged elastic band method is used to constrain a path connecting the two end points of an atomic jump. This approach requires prior knowledge of the “end points”. For alloy and defective systems, the number of possible atomic jumps with respect to local atomic configurations is tremendous. Even when these jumps can be exhaustively studied, it is still unclear howmore » they can be combined to give an overall diffusion behavior seen in experiments. Here we describe the use of molecular dynamics simulations to determine the overall diffusion energy barrier from the Arrhenius equation. This method does not require information about atomic jumps, and it has additional advantages, such as the ability to incorporate finite temperature effects and to determine the pre-exponential factor. As a test case for a generic method, we focus on hydrogen diffusion in bulk aluminum. We find that the challenge of this method is the statistical variation of the results. However, highly converged energy barriers can be achieved by an appropriate set of temperatures, output time intervals (for tracking hydrogen positions), and a long total simulation time. Our results help elucidate the inconsistencies of the experimental diffusion data published in the literature. The robust approach developed here may also open up future molecular dynamics simulations to rapidly study diffusion properties of complex material systems in multidimensional spaces involving composition and defects.« less

  15. Post-processing interstitialcy diffusion from molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Bhardwaj, U.; Bukkuru, S.; Warrier, M.

    2016-01-01

    An algorithm to rigorously trace the interstitialcy diffusion trajectory in crystals is developed. The algorithm incorporates unsupervised learning and graph optimization which obviate the need to input extra domain specific information depending on crystal or temperature of the simulation. The algorithm is implemented in a flexible framework as a post-processor to molecular dynamics (MD) simulations. We describe in detail the reduction of interstitialcy diffusion into known computational problems of unsupervised clustering and graph optimization. We also discuss the steps, computational efficiency and key components of the algorithm. Using the algorithm, thermal interstitialcy diffusion from low to near-melting point temperatures is studied. We encapsulate the algorithms in a modular framework with functionality to calculate diffusion coefficients, migration energies and other trajectory properties. The study validates the algorithm by establishing the conformity of output parameters with experimental values and provides detailed insights for the interstitialcy diffusion mechanism. The algorithm along with the help of supporting visualizations and analysis gives convincing details and a new approach to quantifying diffusion jumps, jump-lengths, time between jumps and to identify interstitials from lattice atoms.

  16. Transient Liquid-Phase Diffusion Bonding of Aluminum Metal Matrix Composite Using a Mixed Cu-Ni Powder Interlayer

    NASA Astrophysics Data System (ADS)

    Maity, Joydeep; Pal, Tapan Kumar

    2012-07-01

    In the present study, the transient liquid-phase diffusion bonding of an aluminum metal matrix composite (6061-15 wt.% SiCp) has been investigated for the first time using a mixed Cu-Ni powder interlayer at 560 °C, 0.2 MPa, for different holding times up to 6 h. The microstructure of the isothermally solidified zone contains equilibrium precipitate CuAl2, metastable precipitate Al9Ni2 in the matrix of α-solid solution along with the reinforcement particles (SiC). On the other hand, the microstructure of the central bond zone consists of equilibrium phases such as NiAl3, Al7Cu4Ni and α-solid solution along with SiC particles (without any segregation) and the presence of microporosities. During shear test, the crack originates from microporosities and propagates along the interphase interfaces resulting in poor bond strength for lower holding times. As the bonding time increases, with continual diffusion, the structural heterogeneity is diminished, and the microporosities are eliminated at the central bond zone. Accordingly, after 6-h holding, the microstructure of the central bond zone mainly consists of NiAl3 without any visible microporosity. This provides a joint efficiency of 84% with failure primarily occurring through decohesion at the SiC particle/matrix interface.

  17. Diffusion bonding of CMSX-4 to UDIMET 720 using PVD-coated interfaces and HIP

    SciTech Connect

    Larker, R.; Ockborn, J.; Selling, B.

    1999-07-01

    There is an increasing interest in development of manufacturing methods for Dual Property BLISKs (BLaded dISKs), consisting of creep resistant airfoils and fatigue resistant disks bonded together by a durable joint. Optimum heat treatments are, however, very different for creep resistant single crystal CMSX-4 and fatigue resistant polycrystalline Udimet 720 selected in this study, but fortunately the first aging treatment for CMSX-4 (1140 C, 2-6h, AC) is similar to the partial solution treatment of U 720 HS2 (1115 C, 4h, OQ). Based on this, diffusion bonding was performed by HIP at 1120 C and 200 MPa argon pressure for 4 h, followed by cooling to 400 C. Subsequently, a shortened Udimet 720 HS2 two-step aging treatment was adopted by heating to 650 C for 6 h followed by cooling to 400 C, heating to 760 C for 2 h, and finally cooling to R.T. under remaining HIP pressure. Plasma etching followed by thin (80 nm) PVD coating with either nickel or titanium were used to clean and protect the polished surfaces before joining. The selection of coatings was governed by the possibility to reduce oxidized nickel by flushing with hydrogen at 330 C during evacuation of the HIP capsules, and by the large solubility of oxygen in titanium. Hot tensile testing was performed at 750 C on both joined and reference materials subjected to the modified heat treatment. Initially solution treated Udimet 720 and CMSX-4 comprised the reference materials. The testing showed that joints with Ni-PV coatings were almost as strong as Udimet 720 (although with very limited elongation), while the joints with Ti-PVD coatings were weaker.

  18. Diffuse reflectance infrared spectroscopic identification of dispersant/particle bonding mechanisms in functional inks.

    PubMed

    Deiner, L Jay; Farjami, Elaheh

    2015-01-01

    In additive manufacturing, or 3D printing, material is deposited drop by drop, to create micron to macroscale layers. A typical inkjet ink is a colloidal dispersion containing approximately ten components including solvent, the nano to micron scale particles which will comprise the printed layer, polymeric dispersants to stabilize the particles, and polymers to tune layer strength, surface tension and viscosity. To rationally and efficiently formulate such an ink, it is crucial to know how the components interact. Specifically, which polymers bond to the particle surfaces and how are they attached? Answering this question requires an experimental procedure that discriminates between polymer adsorbed on the particles and free polymer. Further, the method must provide details about how the functional groups of the polymer interact with the particle. In this protocol, we show how to employ centrifugation to separate particles with adsorbed polymer from the rest of the ink, prepare the separated samples for spectroscopic measurement, and use Diffuse Reflectance Fourier Transform Infrared Spectroscopy (DRIFTS) for accurate determination of dispersant/particle bonding mechanisms. A significant advantage of this methodology is that it provides high level mechanistic detail using only simple, commonly available laboratory equipment. This makes crucial data available to almost any formulation laboratory. The method is most useful for inks composed of metal, ceramic, and metal oxide particles in the range of 100 nm or greater. Because of the density and particle size of these inks, they are readily separable with centrifugation. Further, the spectroscopic signatures of such particles are easy to distinguish from absorbed polymer. The primary limitation of this technique is that the spectroscopy is performed ex-situ on the separated and dried particles as opposed to the particles in dispersion. However, results from attenuated total reflectance spectra of the wet separated

  19. Void shrinking process and mechanisms of the diffusion bonded Ti-6Al-4V alloy with different surface roughness

    NASA Astrophysics Data System (ADS)

    Li, H.; Li, M. Q.; Kang, P. J.

    2016-01-01

    The diffusion bonding of Ti-6Al-4V alloy with different surface roughness was performed at 5 and 10 MPa. The influence of surface roughness on the void shrinking process and mechanisms was investigated. The average void size increases as the R a increases from 0.33 to 0.44 μm, while it decreases as the R a increases to 0.46 μm because of the decreasing of R λq. The void shrinking mechanisms were analyzed by using the dynamic model of void shrinking. Power-law creep is a dominant mechanism on void shrinking, of which the contribution decreases as the R a increases from 0.33 to 0.44 μm, while it increases as the R a increases to 0.46 μm. The influence of surface roughness on the contribution of plastic deformation and surface source mechanism on void shrinking is not significant while that on the contribution of interface source mechanism is dependent on the imposing pressure. The optimizing surface roughness is with a R a of 0.33 μm and R λq of 5.38 μm in this study.

  20. Method for producing components with internal architectures, such as micro-channel reactors, via diffusion bonding sheets

    DOEpatents

    Alman, David E.; Wilson, Rick D.; Davis, Daniel L.

    2011-03-08

    This invention relates to a method for producing components with internal architectures, and more particularly, this invention relates to a method for producing structures with microchannels via the use of diffusion bonding of stacked laminates. Specifically, the method involves weakly bonding a stack of laminates forming internal voids and channels with a first generally low uniaxial pressure and first temperature such that bonding at least between the asperites of opposing laminates occurs and pores are isolated in interfacial contact areas, followed by a second generally higher isostatic pressure and second temperature for final bonding. The method thereby allows fabrication of micro-channel devices such as heat exchangers, recuperators, heat-pumps, chemical separators, chemical reactors, fuel processing units, and combustors without limitation on the fin aspect ratio.

  1. Untangling Knots Via Reaction-Diffusion Dynamics of Vortex Strings.

    PubMed

    Maucher, Fabian; Sutcliffe, Paul

    2016-04-29

    We introduce and illustrate a new approach to the unknotting problem via the dynamics of vortex strings in a nonlinear partial differential equation of reaction-diffusion type. To untangle a given knot, a Biot-Savart construction is used to initialize the knot as a vortex string in the FitzHugh-Nagumo equation. Remarkably, we find that the subsequent evolution preserves the topology of the knot and can untangle an unknot into a circle. Illustrative test case examples are presented, including the untangling of a hard unknot known as the culprit. Our approach to the unknotting problem has two novel features, in that it applies field theory rather than particle mechanics and uses reaction-diffusion dynamics in place of energy minimization. PMID:27176541

  2. Untangling Knots Via Reaction-Diffusion Dynamics of Vortex Strings

    NASA Astrophysics Data System (ADS)

    Maucher, Fabian; Sutcliffe, Paul

    2016-04-01

    We introduce and illustrate a new approach to the unknotting problem via the dynamics of vortex strings in a nonlinear partial differential equation of reaction-diffusion type. To untangle a given knot, a Biot-Savart construction is used to initialize the knot as a vortex string in the FitzHugh-Nagumo equation. Remarkably, we find that the subsequent evolution preserves the topology of the knot and can untangle an unknot into a circle. Illustrative test case examples are presented, including the untangling of a hard unknot known as the culprit. Our approach to the unknotting problem has two novel features, in that it applies field theory rather than particle mechanics and uses reaction-diffusion dynamics in place of energy minimization.

  3. Spf/db hollow core fan blade. [SuperPlastically Formed/Diffusion Bonded

    SciTech Connect

    Velicki, A.

    1993-08-31

    A hollow core rotor blade for a turbine engine, comprising: a generally airfoil-shaped outer structure comprised of a superplastically formed, diffusion bonded sheet material, the outer structure having a trailing edge and a leading edge and being comprised of a matrix structure, with generally longitudinally oriented composite fibers being embedded within the superplastically formed material to increase the bending stiffness of the blade, the leading edge having an outer surface; and a hollow core spacing enclosed by the outer structure; wherein the outer surface of the leading edge is formed from a single sheet of material and is therefore structurally continuous and seamless, thereby allowing the rotor blade to be relatively lightweight, efficient, and durable, wherein each surface layer is comprised of an antifretting material having sufficient strength to withstand stresses between the blade and rotor during engine operation and sufficient ductility for forming into the manufactured shape; and wherein the shim is disposed between the dovetail and the dovetail slot, such that a portion of the first surface layer of the shims contacts at least a portion of each side face of the dovetail, and such that a portion of the second surface layer of the shim contacts at least a portion of each side wall of the dovetail slot.

  4. Indirect Versus Direct Heating of Sheet Materials: Superplastic Forming and Diffusion Bonding Using Lasers

    NASA Astrophysics Data System (ADS)

    Jocelyn, Alan; Kar, Aravinda; Fanourakis, Alexander; Flower, Terence; Ackerman, Mike; Keevil, Allen; Way, Jerome

    2010-06-01

    Many from within manufacturing industry consider superplastic forming (SPF) to be ‘high tech’, but it is often criticized as too complicated, expensive, slow and, in general, an unstable process when compared to other methods of manipulating sheet materials. Perhaps, the fundamental cause of this negative perception of SPF, and also of diffusion bonding (DB), is the fact that the current process of SPF/DB relies on indirect sources of heating to produce the conditions necessary for the material to be formed. Thus, heat is usually derived from the electrically heated platens of hydraulic presses, to a lesser extent from within furnaces and, sometimes, from heaters imbedded in ceramic moulds. Recent evaluations of these isothermal methods suggest they are slow, thermally inefficient and inappropriate for the process. In contrast, direct heating of only the material to be formed by modern, electrically efficient, lasers could transform SPF/DB into the first choice of designers in aerospace, automotive, marine, medical, architecture and leisure industries. Furthermore, ‘variable temperature’ direct heating which, in theory, is possible with a laser beam(s) may provide a means to control material thickness distribution, a goal of enormous importance as fuel efficient, lightweight structures for transportation systems are universally sought. This paper compares, and contrasts, the two systems and suggests how a change to laser heating might be achieved.

  5. Mesoscopic dynamics of diffusion-influenced enzyme kinetics.

    PubMed

    Chen, Jiang-Xing; Kapral, Raymond

    2011-01-28

    A particle-based mesoscopic model for enzyme kinetics is constructed and used to investigate the influence of diffusion on the reactive dynamics. Enzymes and enzyme-substrate complexes are modeled as finite-size soft spherical particles, while substrate, product, and solvent molecules are point particles. The system is evolved using a hybrid molecular dynamics-multiparticle collision dynamics scheme. Both the nonreactive and reactive dynamics are constructed to satisfy mass, momentum, and energy conservation laws, and reversible reaction steps satisfy detailed balance. Hydrodynamic interactions among the enzymes and complexes are automatically accounted for in the dynamics. Diffusion manifests itself in various ways, notably in power-law behavior in the evolution of the species concentrations. In accord with earlier investigations, regimes where the product production rate exhibits either monotonic or nonmonotonic behavior as a function of time are found. In addition, the species concentrations display both t(-1/2) and t(-3/2) power-law behavior, depending on the dynamical regime under investigation. For high enzyme volume fractions, cooperative effects influence the enzyme kinetics. The time dependent rate coefficient determined from the mass action rate law is computed and shown to depend on the enzyme concentration. Lifetime distributions of substrate molecules newly released in complex dissociation events are determined and shown to have either a power-law form for rebinding to the same enzyme from which they were released or an exponential form for rebinding to different enzymes. The model can be used and extended to explore a variety of issues related concentration effects and diffusion on enzyme kinetics. PMID:21280744

  6. Evaluation of Cu as an interlayer in Be/F82H diffusion bonds for ITER TBM

    NASA Astrophysics Data System (ADS)

    Hunt, R. M.; Goods, S. H.; Ying, A.; Dorn, C. K.; Abdou, M.

    2011-10-01

    Copper has been investigated as a potential interlayer material for diffusion bonds between beryllium and Reduced Activation Ferritic/Martensitic (RAFM) steel. Utilizing Hot Isostatic Pressing (HIP), copper was directly bonded to a RAFM steel, F82H, at 650 °C, 700 °C, 750 °C, 800 °C and 850 °C, under 103 MPa for 2 h. Interdiffusion across the bonded interface was limited to 1 μm or less, even at the highest HIP'ing temperature. Through mechanical testing it was found that samples HIP'ed at 750 °C and above remain bonded up to 211 MPa under tensile loading, at which point ductile failure occurred in the bulk copper. As titanium will be used as a barrier layer to prevent the formation of brittle Be/Cu intermetallics, additional annealing studies were performed on copper samples coated with a titanium thin film to study Ti/Cu interdiffusion characteristics. Samples were heated to temperatures between 650 °C and 850 °C for 2 h in order to mimic the range of likely HIP temperatures. A correlation was drawn between HIP temperature and diffusion depth for use in determining the minimum Ti film thickness necessary to block diffusion in the Be/F82H joint.

  7. Spatiotemporal mapping of diffusion dynamics and organization in plasma membranes

    NASA Astrophysics Data System (ADS)

    Bag, Nirmalya; Ng, Xue Wen; Sankaran, Jagadish; Wohland, Thorsten

    2016-09-01

    Imaging fluorescence correlation spectroscopy (FCS) and the related FCS diffusion law have been applied in recent years to investigate the diffusion modes of lipids and proteins in membranes. These efforts have provided new insights into the membrane structure below the optical diffraction limit, new information on the existence of lipid domains, and on the influence of the cytoskeleton on membrane dynamics. However, there has been no systematic study to evaluate how domain size, domain density, and the probe partition coefficient affect the resulting imaging FCS diffusion law parameters. Here, we characterize the effects of these factors on the FCS diffusion law through simulations and experiments on lipid bilayers and live cells. By segmenting images into smaller 7  ×  7 pixel areas, we can evaluate the FCS diffusion law on areas smaller than 2 µm and thus provide detailed maps of information on the membrane structure and heterogeneity at this length scale. We support and extend this analysis by deriving a mathematical expression to calculate the mean squared displacement (MSDACF) from the autocorrelation function of imaging FCS, and demonstrate that the MSDACF plots depend on the existence of nanoscopic domains. Based on the results, we derive limits for the detection of domains depending on their size, density, and relative viscosity in comparison to the surroundings. Finally, we apply these measurements to bilayers and live cells using imaging total internal reflection FCS and single plane illumination microscopy FCS.

  8. Dynamics of diffusive bubble growth in magmas: Isothermal case

    NASA Astrophysics Data System (ADS)

    Prousevitch, A. A.; Sahagian, D. L.; Anderson, A. T.

    1993-12-01

    We have conducted a parametric study and developed a new cell model describing diffusion-induced growth of closely spaced bubbles in magmatic sytems. The model accounts for (1) the effects of advection of melt resulting from bubble growth, and its affect on the local concentration profile; (2) dynamic resistence of the viscous melt during diffusive growth; (3) diffusion of volatiles in response to evolving concentration gradients; (4) mass balance between dissolved volatiles and gas inside the bubble; (5) changes in the equilibrium saturation concentration at the bubble-melt interface; (6) total pressure within the bubble consisting of ambient, surface tension, and dynamic pressures. The results of this study reveal that bubble growth depends strongly on ambient pressure, volatile oversaturation in the melt, and diffusivity coefficients, but only weakly on bubble separation and inital bubble radius. Increased volatile oversaturation increases growth rate to the point at which it actually reduces time for complete bubble growth. This counterintuitive result is due to significant advective volatile flux toward the bubble interface during growth. Viscosity controls growth dynamics only for cases of high viscosity (greater than 10(exp 4) Pa s). The documentation of the evolution of gas fraction in the melt and bubble wall thickness as a function of time makes it possible to estimate bubble disruption thresholds which bear on volcanic eruption mechanisms. Model results can be applied to the larger-scale problem of magmatic degassing in terms of bubble coalescence, flotation and the development of foams in magma chambers and vent systems, and ultimately to the dynamics of eruption mechanisms.

  9. Sodium diffusion through amorphous silica surfaces: a molecular dynamics study.

    PubMed

    Rarivomanantsoa, Michaël; Jund, Philippe; Jullien, Rémi

    2004-03-01

    We have studied the diffusion inside the silica network of sodium atoms initially located outside the surfaces of an amorphous silica film. We have focused our attention on structural and dynamical quantities, and we have found that the local environment of the sodium atoms is close to the local environment of the sodium atoms inside bulk sodo-silicate glasses obtained by quench. This is in agreement with recent experimental results. PMID:15267353

  10. Dynamics of Robertson–Walker spacetimes with diffusion

    SciTech Connect

    Alho, A.; Calogero, S.; Machado Ramos, M.P.; Soares, A.J.

    2015-03-15

    We study the dynamics of spatially homogeneous and isotropic spacetimes containing a fluid undergoing microscopic velocity diffusion in a cosmological scalar field. After deriving a few exact solutions of the equations, we continue by analyzing the qualitative behavior of general solutions. To this purpose we recast the equations in the form of a two dimensional dynamical system and perform a global analysis of the flow. Among the admissible behaviors, we find solutions that are asymptotically de-Sitter both in the past and future time directions and which undergo accelerated expansion at all times.

  11. Highly constrained polymer dynamics with an enhanced bond-fluctuation model

    NASA Astrophysics Data System (ADS)

    Bentrem, Frank; McFaul, Colin

    2010-03-01

    We introduce a generalization to the bond-fluctuation model for simulating polymer dynamics in a highly constrained environment. The technique is applied to the quenching of self-attracting polymer chains which demonstrates a three-fold collapse. Both the extent and dynamics of the collapse are greatly enhanced by using the generalized bond-fluctuation model where the bond length l = √8 (in units of the lattice spacing) is explicitly utilized. We also show that lattice effects in dense melts (φ> 0.5) are alleviated with this enhancement. Efficiency is maintained by implementing a simple check to prevent phantom chain dynamics.

  12. Surface Diffusion of Single Polymer Chain Using Molecular Dynamics SIMULATION*

    NASA Astrophysics Data System (ADS)

    Desai, Tapan; Keblinski, Pawel; Kumar, Sanat; Granick, Steve

    2004-05-01

    Results of recent experiments on polymer chains adsorbed from dilute solution at solid-liquid interface show the power scaling law dependence of the chain diffusivity, D, as a function of the degree of polymerization, N, D ˜ N^3/2. By contrast, DNA molecules bound to fluid cationic lipid bilayers follows Rouse dynamics with D ˜ N^1. We used molecular dynamics simulations to gain an understanding of these dissimilar scaling behaviors. Our model systems contain chains comprised of N monomers connected by anharmonic springs described by the finite extendible nonlinear elastic, FENE potential, embedded into a solvent of N=1 monomers. Two types of simulations we performed: (i) the chain is confined to two dimensions, (ii) the three dimensional chain in the solvent is confined between two solids plates. With randomly placed impenetrable obstacles on the surface, the diffusion of 2D chains exhibits, D ˜ N^3/2 behavior, when the chain radius of gyration, Rg, is larger than half the distance between obstacles, and D ˜ N^1 for shorter chains. In the presence of an athermal solvent, the scaling exponent is 0.75 due to hydrodynamic forces, for the two-dimensional system. We will also discuss the nature of dynamic adsorption transition and effects of hydrodynamics forces on chain diffusion for the three-dimensional simulations.

  13. Convection-diffusion effects in marathon race dynamics

    NASA Astrophysics Data System (ADS)

    Rodriguez, E.; Espinosa-Paredes, G.; Alvarez-Ramirez, J.

    2014-01-01

    In the face of the recent terrorist attack event on the 2013 Boston Marathon, the increasing participation of recreational runners in large marathon races has imposed important logistical and safety issues for organizers and city authorities. An accurate understanding of the dynamics of the marathon pack along the race course can provide important insights for improving safety and performance of these events. On the other hand, marathon races can be seen as a model of pedestrian movement under confined conditions. This work used data of the 2011 Chicago Marathon event for modeling the dynamics of the marathon pack from the corral zone to the finish line. By considering the marathon pack as a set of particles moving along the race course, the dynamics are modeled as a convection-diffusion partial differential equation with position-dependent mean velocity and diffusion coefficient. A least-squares problem is posed and solved with optimization techniques for fitting field data from the 2011 Chicago Marathon. It was obtained that the mean pack velocity decreases while the diffusion coefficient increases with distance. This means that the dispersion rate of the initially compact marathon pack increases as the marathon race evolves along the race course.

  14. Effects of interface bonding and defects on boron diffusion at Si/SiO{sub 2} interface

    SciTech Connect

    Kim, Geun-Myeong; Oh, Young Jun; Chang, K. J.

    2013-12-14

    We perform first-principles density functional calculations to find the migration pathway and barrier for B diffusion at the Si/SiO{sub 2} interface. For various interface models, in which crystalline α-quartz or amorphous silica (a-SiO{sub 2}) is placed on Si, we examine stable and metastable configurations of B-related defects which play a role in B diffusion. While a substitutional B alone is immobile in Si, it tends to diffuse to the interface via an interstitialcy mechanism in the presence of a self-interstitial and then changes into an interstitial B in oxide via a kick-out mechanism, leaving the self-interstitial at the interface. At the defect-free interface, where bridging O atoms are inserted to remove interface dangling bonds, an interstitial B prefers to intervene between the interface Si and bridging O atoms and subsequently diffuses through the hollow space or along the network of the Si-O-Si bonds in oxide. The overall migration barriers are calculated to be 2.02–2.12 eV at the Si/α-quartz interface, while they lie in the range of 2.04 ± 0.44 eV at the Si/a-SiO{sub 2} interface, similar to that in α-quartz. The migration pathway and barrier are not significantly affected by interface defects such as suboxide bond and O protrusion, while dangling bonds in the suboxide region can increase the migration barrier by about 1.5 eV. The result that the interface generally does not hinder the B diffusion from Si to SiO{sub 2} assists in understanding the underlying mechanism for B segregation which commonly occurs at the Si/SiO{sub 2} interface.

  15. An investigation on microstructure evolution and mechanical properties during liquid state diffusion bonding of Al2024 to Ti–6Al–4V

    SciTech Connect

    Samavatian, Majid; Halvaee, Ayoub; Amadeh, Ahmad Ali; Khodabandeh, Alireza

    2014-12-15

    Joining mechanism of Ti/Al dissimilar alloys was studied during liquid state diffusion bonding process using Cu/Sn/Cu interlayer at 510 °C under vacuum of 7.5 × 10{sup −5} Torr for various bonding times. The microstructure and compositional changes in the joint zone were analyzed by scanning electron microscopy equipped with energy dispersive spectroscopy and X-ray diffraction. Microhardness and shear strength tests were also applied to study the mechanical properties of the joints. It was found that with an increase in bonding time, the elements of interlayer diffused into the parent metals and formed various intermetallic compounds at the interface. Diffusion process led to the isothermal solidification and the bonding evolution in the joint zone. The results from mechanical tests showed that microhardness and shear strength values have a straight relation with bonding time so that the maximum shear strength of joint was obtained for a bond made with 60 min bonding time. - Highlights: • Liquid state diffusion bonding of Al2024 to Ti–6Al–4V was performed successfully. • Diffusion of the elements caused the formation of various intermetallics at the interface. • Microhardness and shear strength values have a straight relation with bonding time. • The maximum shear strength reached to 36 MPa in 60 min bonding time.

  16. Modeling cytoskeletal flow over adhesion sites: competition between stochastic bond dynamics and intracellular relaxation.

    PubMed

    Sabass, Benedikt; Schwarz, Ulrich S

    2010-05-19

    In migrating cells, retrograde flow of the actin cytoskeleton is related to traction at adhesion sites located at the base of the lamellipodium. The coupling between the moving cytoskeleton and the stationary adhesions is mediated by the continuous association and dissociation of molecular bonds. We introduce a simple model for the competition between the stochastic dynamics of elastic bonds at the moving interface and relaxation within the moving actin cytoskeleton represented by an internal viscous friction coefficient. Using exact stochastic simulations and an analytical mean field theory, we show that the stochastic bond dynamics lead to biphasic friction laws as observed experimentally. At low internal dissipation, stochastic bond dynamics lead to a regime of irregular stick-and-slip motion. High internal dissipation effectively suppresses cooperative effects among bonds and hence stabilizes the adhesion. PMID:21386438

  17. Valence-bond description of chemical reactions on Born-Oppenheimer molecular dynamics trajectories

    NASA Astrophysics Data System (ADS)

    Noguchi, Nao; Nakano, Haruyuki

    2009-04-01

    The nature of chemical bonds on dynamic paths was investigated using the complete active space valence-bond (CASVB) method and the Born-Oppenheimer dynamics. To extract the chemical bond picture during reactions, a scheme to collect contributions from several VB (resonance) structures into a small numbers of indices was introduced. In this scheme, a tree diagram for the VB structures is constructed with the numbers of the ionic bonds treated as generation. A pair of VB structures is related to each other if one VB structure is transferred into the other by changing a covalent bond to an ionic bond. The former and latter VB structures are named parent and child structures, respectively. The weights of the bond pictures are computed as the sum of the CASVB occupation numbers running from the top generation to the bottom along the descent of the VB structures. Thus, a number of CASVB occupation numbers are collected into a small number of indices, and a clear bond picture may be obtained from the CASVB wave function. The scheme was applied to the hydrogen exchange reaction H2+F→H+HF and the Diels-Alder reaction C5H6(cyclopentadiene)+CH2=CH2(ethylene)→C7H10(norbornene). In both the reactions, the scheme gave a clear picture for the Born-Oppenheimer dynamics trajectories. The reconstruction of the bonds during reactions was well described by following the temporal changes in weight.

  18. Dynamics of the diffusive DM-DE interaction – Dynamical system approach

    NASA Astrophysics Data System (ADS)

    Haba, Zbigniew; Stachowski, Aleksander; Szydłowski, Marek

    2016-07-01

    We discuss dynamics of a model of an energy transfer between dark energy (DE) and dark matter (DM) . The energy transfer is determined by a non-conservation law resulting from a diffusion of dark matter in an environment of dark energy. The relativistic invariance defines the diffusion in a unique way. The system can contain baryonic matter and radiation which do not interact with the dark sector. We treat the Friedman equation and the conservation laws as a closed dynamical system. The dynamics of the model is examined using the dynamical systems methods for demonstration how solutions depend on initial conditions. We also fit the model parameters using astronomical observation: SNIa, H(z), BAO and Alcock-Paczynski test. We show that the model with diffuse DM-DE is consistent with the data.

  19. Multi-responsive coordination polymers utilising metal-stabilised, dynamic covalent imine bonds.

    PubMed

    García, Fátima; Pelss, Janis; Zuilhof, Han; Smulders, Maarten M J

    2016-07-12

    We report how the combination of dynamic covalent imine bonds and coordination bonds in a single polymer material not only imparts enhanced stability to the final polymer, but also allows the material to be sensitive to a range of stimuli, offering more fine-grained control over its properties. PMID:26879208

  20. The Structure and Properties of Diffusion Assisted Bonded Joints in 17-4 PH, Type 347, 15-5 PH and Nitronic 40 Stainless Steels

    NASA Technical Reports Server (NTRS)

    Wigley, D. A.

    1981-01-01

    Diffusion assisted bonds are formed in 17-4 PH, 15-5 PH, type 347 and Nitronic 40 stainless steels using electrodeposited copper as the bonding agent. The bonds are analyzed by conventional metallographic, electron microprobe analysis, and scanning electron microscopic techniques as well as Charpy V-notch impact tests at temperatures of 77 and 300 K. Results are discussed in terms of a postulated model for the bonding process.

  1. Brownian Dynamics Simulation of Macromolecule Diffusion in a Protocell

    NASA Astrophysics Data System (ADS)

    Ando, Tadashi; Skolnick, Jeffrey

    2011-01-01

    The interiors of all living cells are highly crowded with macro molecules, which differs considerably the thermodynamics and kinetics of biological reactions between in vivo and in vitro. For example, the diffusion of green fluorescent protein (GFP) in E. coli is ~10-fold slower than in dilute conditions. In this study, we performed Brownian dynamics (BD) simulations of rigid macromolecules in a crowded environment mimicking the cytosol of E. coli to study the motions of macromolecules. The simulation systems contained 35 70S ribosomes, 750 glycolytic enzymes, 75 GFPs, and 392 tRNAs in a 100 nm × 100 nm × 100 nm simulation box, where the macromolecules were represented by rigid-objects of one bead per amino acid or four beads per nucleotide models. Diffusion tensors of these molecules in dilute solutions were estimated by using a hydrodynamic theory to take into account the diffusion anisotropy of arbitrary shaped objects in the BD simulations. BD simulations of the system where each macromolecule is represented by its Stokes radius were also performed for comparison. Excluded volume effects greatly reduce the mobility of molecules in crowded environments for both molecular-shaped and equivalent sphere systems. Additionally, there were no significant differences in the reduction of diffusivity over the entire range of molecular size between two systems. However, the reduction in diffusion of GFP in these systems was still 4-5 times larger than for the in vivo experiment. We will discuss other plausible factors that might cause the large reduction in diffusion in vivo.

  2. Applications of 2D IR spectroscopy to peptides, proteins, and hydrogen-bond dynamics

    PubMed Central

    Kim, Yung Sam; Hochstrasser, Robin M.

    2010-01-01

    Following a survey of 2D IR principles this Feature Article describes recent experiments on the hydrogen-bond dynamics of small ions, amide-I modes, nitrile probes, peptides, reverse transcriptase inhibitors, and amyloid fibrils. PMID:19351162

  3. Reaction Diffusion Modeling of Calcium Dynamics with Realistic ER Geometry

    PubMed Central

    Means, Shawn; Smith, Alexander J.; Shepherd, Jason; Shadid, John; Fowler, John; Wojcikiewicz, Richard J. H.; Mazel, Tomas; Smith, Gregory D.; Wilson, Bridget S.

    2006-01-01

    We describe a finite-element model of mast cell calcium dynamics that incorporates the endoplasmic reticulum's complex geometry. The model is built upon a three-dimensional reconstruction of the endoplasmic reticulum (ER) from an electron tomographic tilt series. Tetrahedral meshes provide volumetric representations of the ER lumen, ER membrane, cytoplasm, and plasma membrane. The reaction-diffusion model simultaneously tracks changes in cytoplasmic and ER intraluminal calcium concentrations and includes luminal and cytoplasmic protein buffers. Transport fluxes via PMCA, SERCA, ER leakage, and Type II IP3 receptors are also represented. Unique features of the model include stochastic behavior of IP3 receptor calcium channels and comparisons of channel open times when diffusely distributed or aggregated in clusters on the ER surface. Simulations show that IP3R channels in close proximity modulate activity of their neighbors through local Ca2+ feedback effects. Cytoplasmic calcium levels rise higher, and ER luminal calcium concentrations drop lower, after IP3-mediated release from receptors in the diffuse configuration. Simulation results also suggest that the buffering capacity of the ER, and not restricted diffusion, is the predominant factor influencing average luminal calcium concentrations. PMID:16617072

  4. Molecular-dynamics simulation of hydrogen diffusion in palladium

    NASA Astrophysics Data System (ADS)

    Li, Yinggang; Wahnström, Göran

    1992-12-01

    Molecular-dynamics simulations for hydrogen diffusion in Pd are performed for a system consisting of 256 Pd atoms and 8 H atoms at the temperature T=623 K. Under these conditions detailed quasielastic-neutron-scattering (QNS) data are available. For the interatomic interactions we use the embedded-atom method (EAM), which incorporates some essential many-body effects in metals. Based on the EAM approach, the wave-vector dependence of the width of the QNS peak is investigated in detail. It is found that a single electronically adiabatic potential-energy surface cannot reproduce the observed wave-vector dependence. After incorporating the coupling of hydrogen atoms to the low-lying electron-hole pair excitations among the conduction electrons, close agreement with the experimental data is obtained. This is a strong indication that one has to go beyond the Born-Oppenheimer approximation in order to characterize correctly the diffusive motion of hydrogen in metals. To reveal the diffusive behavior in more detail, the residence time distribution and the correlation character in diffusion direction are investigated. We found that including the nonadiabatic corrections reduces the probability for the H atoms to move over several lattice sites without getting trapped in between. As a result, the motion of the H atoms becomes more similar to that assumed in the Chudley-Elliott model, which describes well the QNS data for the wave-vector dependence of the width.

  5. Diffusion Bonding of Microduplex Stainless Steel and Ti Alloy with and without Interlayer: Interface Microstructure and Strength Properties

    NASA Astrophysics Data System (ADS)

    Kundu, S.; Sam, S.; Mishra, B.; Chatterjee, S.

    2014-01-01

    The interface microstructure and strength properties of solid state diffusion bonding of microduplex stainless steel (MDSS) to Ti alloy (TiA) with and without a Ni alloy (NiA) intermediate material were investigated at 1173 K (900 °C) for 0.9 to 5.4 ks in steps of 0.9 ks in vacuum. The effects of bonding time on the microstructure of the bonded joint have been analyzed by light optical microscopy and scanning electron microscopy in the backscattered mode. In the direct bonded joints of MDSS and TiA, the layer-wise σ phase and the λ + FeTi phase mixture were observed at the bond interface when the joint was processed for 2.7 ks and above holding times. However, when NiA was used as an intermediate material, the results indicated that TiNi3, TiNi, and Ti2Ni are formed at the NiA-TiA interface, and the irregular shaped particles of Fe22Mo20Ni45Ti13 have been observed within the TiNi3 intermetallic layer. The stainless steel-NiA interface is free from intermetallics and the layer of austenitic phase was observed at the stainless steel side. A maximum tensile strength of ~520 MPa, shear strength of ~405 MPa, and impact toughness of ~18 J were obtained for the directly bonded joint when processed for 2.7 ks. However, when nickel base alloy was used as an intermediate material in the same materials, the bond tensile and shear strengths increase to ~640 and ~479 MPa, respectively, and the impact toughness to ~21 J when bonding was processed for 4.5 ks. Fracture surface observations in scanning electron microscopy using energy dispersive spectroscopy demonstrate that in MDSS-TiA joints, failure takes place through the FeTi + λ phase when bonding was processed for 2.7 ks; however, failure takes place through σ phase for the diffusion joints processed for 3.6 ks and above processing times. However, in MDSS-NiA-TiA joints, the fracture takes place through NiTi2 layer at the NiA-TiA interface for all bonding times.

  6. Effect of temperature and pressure on the structure, dynamics, and hydrogen bond properties of liquid N-methylacetamide: a molecular dynamics study.

    PubMed

    Pattanayak, Subrat Kumar; Prashar, Nidhi; Chowdhuri, Snehasis

    2011-04-21

    The structure and dynamical properties of liquid N-methylacetamides (NMA) are calculated at five different temperatures and at four different pressures using classical molecular dynamics simulations. Our results are analyzed in terms of pressure-induced changes in structural properties by investigating the radial distribution functions of different atoms in NMA molecule. It is found that the first peak and also the second peak of C-O and N-H are well defined even at higher temperature and pressure. It is also observed that the number of hydrogen bonds increase with application of pressure at a given temperature. On the other hand, the calculated hydrogen bond energy (E(HB)) shows that the stability of hydrogen bond decreases with increasing of pressure and temperature. Various dynamical properties associated with translational and rotational motion of neat NMA are calculated and the self-diffusion coefficient of NMA is found to be in excellent agreement with the experiment and the behavior is non-Arrhenius at low temperatures with application of pressures. The single particle orientational relaxation time for dipole vector and N-C vector are also calculated and it is found that the orientational relaxation time follows Arrhenius behavior with a variation of temperature and pressure. PMID:21513394

  7. Superplastic forming and diffusion bonding of rapidly solidified, dispersion strengthened aluminum alloys for elevated temperature structural applications

    NASA Technical Reports Server (NTRS)

    Ting, E. Y.; Kennedy, J. R.

    1989-01-01

    Rapidly solidified alloys, based upon the Al-Fe-V-Si system and designed for elevated temperature applications, were evaluated for superplasticity and diffusion bonding behavior. Alloys with 8, 16, 27, and 36 volume percent silicide dispersoids were produced; dispersoid condition was varied by rolling at 300, 400, and 500 C (572, 752, and 932 F). Superplastic behavior was evaluated at strain rates from 1 x 10(exp -6)/s to 8.5/s at elevated temperatures. The results indicate that there was a significant increase in elongation at higher strain rates and at temperatures above 600 C (1112 F). However, the exposure of the alloys to temperatures greater than 600 C (1112 F) resulted in the coarsening of the strengthening dispersoid and the degradation of mechanical properties. Diffusion bonding was possible using low gas pressure at temperatures greater than 600 C (1112 F) which also resulted in degraded properties. The bonding of Al-Fe-V-Si alloys to 7475 aluminum alloy was performed at 516 C (960 F) without significant degradation in microstructure. Bond strengths equal to 90 percent that of the base metal shear strength were achieved. The mechanical properties and microstructural characteristics of the alloys were investigated.

  8. A Mathematical Model of Diffusion-Limited Gas Bubble Dynamics in Tissue with Varying Diffusion Region Thickness

    NASA Technical Reports Server (NTRS)

    Srinivasan, R. Srini; Gerth, Wayne A.; Powell, Michael R.; Paloski, William H. (Technical Monitor)

    2000-01-01

    A three-region mathematical model of gas bubble dynamics has been shown suitable for describing diffusion-limited dynamics of more than one bubble in a given volume of extravascular tissue. The model is based on the dynamics of gas exchange between a bubble and a well-stirred tissue region through an intervening unperfused diffusion region previously assumed to have constant thickness and uniform gas diffusivity. As a result, the gas content of the diffusion region remains constant as the volume of the region increases with bubble growth, causing dissolved gas in the region to violate Henry's law. Earlier work also neglected the relationship between the varying diffusion region volume and the fixed total tissue volume, because only cases in which the diffusion region volume is a small fraction of the overall tissue volume were considered. We herein extend the three-region model to correct these theoretical inconsistencies by allowing both the thickness and gas content of the diffusion region to vary during bubble evolution. A postulated difference in gas diffusivity between an infinitesimally thin layer at the bubble surface and the remainder of the diffusion region leads to variation in diffusion region gas content and thickness during bubble growth and resolution. This variable thickness, differential diffusivity (VTDD) model can yield bubble lifetimes considerably longer than those yielded by earlier three-region models for given model and decompression parameters, and meets a need for theoretically consistent but relatively simple bubble dynamics models for use in studies of decompression sickness (DCS) in human subjects, Keywords: decompression sickness, gas diffusion in tissue, diffusivity

  9. Effect of ultrasonic capillary dynamics on the mechanics of thermosonic ball bonding.

    PubMed

    Huang, Yan; Shah, Aashish; Mayer, Michael; Zhou, Norman Y; Persic, John

    2010-01-01

    Microelectronic wire bonding is an essential step in today's microchip production. It is used to weld (bond) microwires to metallized pads of integrated circuits using ultrasound with hundreds of thousands of vibration cycles. Thermosonic ball bonding is the most popular variant of the wire bonding process and frequently investigated using finite element (FE) models that simplify the ultrasonic dynamics of the process with static or quasistatic boundary conditions. In this study, the ultrasonic dynamics of the bonding tool (capillary), made from Al(2)O(3), is included in a FE model. For more accuracy of the FE model, the main material parameters are measured. The density of the capillary was measured to be rho(cap) = 3552 +/- 100 kg/m(3). The elastic modulus of the capillary, E(cap) = 389 +/- 11 GPa, is found by comparing an auxiliary FE model of the free vibrating capillary with measured values. A capillary "nodding effect" is identified and found to be essential when describing the ultrasonic vibration shape. A main FE model builds on these results and adds bonded ball, pad, chip, and die attach components. There is excellent agreement between the main model and the ultrasonic force measured at the interface on a test chip with stress microsensors. Bonded ball and underpad stress results are reported. When adjusted to the same ultrasonic force, a simplified model without ultrasonic dynamics and with an infinitely stiff capillary tip is substantially off target by -40% for the maximum underpad stress. The compliance of the capillary causes a substantial inclination effect at the bonding interface between wire and pad. This oscillating inclination effect massively influences the stress fields under the pad and is studied in more detail. For more accurate results, it is therefore recommended to include ultrasonic dynamics of the bonding tool in mechanical FE models of wire bonding. PMID:20040450

  10. The effect of hydrogen bonding propensity and enantiomeric composition on the dynamics of supercooled ketoprofen - dielectric, rheological and NMR studies.

    PubMed

    Adrjanowicz, K; Kaminski, K; Tarnacka, M; Szutkowski, K; Popenda, L; Bartkowiak, G; Paluch, M

    2016-04-21

    The aim of this work is to analyze in detail the effect of small hydrogen bonding (HB) structures and enantiomeric composition on the dynamics of glass-forming liquid ketoprofen. For that purpose dielectric relaxation, rheological and NMR studies were performed. Investigated samples are racemic ketoprofen, a single enantiomer of ketoprofen and a racemic ketoprofen methyl ester with no tendency to form HB dimers. The combination of complementary experimental techniques enables us to show that macroscopic viscosity η and α-relaxation time τα have nearly the same temperature dependencies, whereas the relation between the viscosity (or molecular reorientation) and the translational self-diffusion coefficient violates Stokes-Einstein law already at high temperature. Additionally, based on dielectric relaxation studies performed on increased pressure we were able to identify similarities and key differences in the supercooled liquid dynamics of investigated materials affected by their tendency to form intermolecular hydrogen bonds. This includes the effect of pressure on the glass transition temperature Tg, changes in the fragility parameter m and activation volume ΔV, the role of thermal energy and density fluctuations in governing the viscous liquid dynamics (Ev/Ep ratio). Finally, we have also demonstrated that the dynamic behaviour of a single enantiomer and the racemic mixture of the same compound are very much alike. Nevertheless, some slight differences were observed, particularly in the τα(T) dependencies measured in the vicinity of glass transition both at ambient and elevated pressure. PMID:27035123

  11. Dynamic hysteresis modeling including skin effect using diffusion equation model

    NASA Astrophysics Data System (ADS)

    Hamada, Souad; Louai, Fatima Zohra; Nait-Said, Nasreddine; Benabou, Abdelkader

    2016-07-01

    An improved dynamic hysteresis model is proposed for the prediction of hysteresis loop of electrical steel up to mean frequencies, taking into account the skin effect. In previous works, the analytical solution of the diffusion equation for low frequency (DELF) was coupled with the inverse static Jiles-Atherton (JA) model in order to represent the hysteresis behavior for a lamination. In the present paper, this approach is improved to ensure the reproducibility of measured hysteresis loops at mean frequency. The results of simulation are compared with the experimental ones. The selected results for frequencies 50 Hz, 100 Hz, 200 Hz and 400 Hz are presented and discussed.

  12. Adiabatic invariants, diffusion and acceleration in rigid body dynamics

    NASA Astrophysics Data System (ADS)

    Borisov, Alexey V.; Mamaev, Ivan S.

    2016-03-01

    The onset of adiabatic chaos in rigid body dynamics is considered. A comparison of the analytically calculated diffusion coefficient describing probabilistic effects in the zone of chaos with a numerical experiment is made. An analysis of the splitting of asymptotic surfaces is performed and uncertainty curves are constructed in the Poincaré-Zhukovsky problem. The application of Hamiltonian methods to nonholonomic systems is discussed. New problem statements are given which are related to the destruction of an adiabatic invariant and to the acceleration of the system (Fermi's acceleration).

  13. Molecular dynamics simulations of interfacial interactions between small nanoparticles during diffusion-limited aggregation

    NASA Astrophysics Data System (ADS)

    Lu, Jing; Liu, Dongmei; Yang, Xiaonan; Zhao, Ying; Liu, Haixing; Tang, Huan; Cui, Fuyi

    2015-12-01

    Due to the limitations of experimental methods at the atomic level, research on the aggregation of small nanoparticles (D < 5 nm) in aqueous solutions is quite rare. The aggregation of small nanoparticles in aqueous solutions is very different than that of normal sized nanoparticles. The interfacial interactions play a dominant role in the aggregation of small nanoparticles. In this paper, molecular dynamics simulations, which can explore the microscopic behavior of nanoparticles during the diffusion-limited aggregation at an atomic level, were employed to reveal the aggregation mechanism of small nanoparticles in aqueous solutions. First, the aggregation processes and aggregate structure were depicted. Second, the particle-particle interaction and surface diffusion of nanoparticles during aggregation were investigated. Third, the water-mediated interactions during aggregation were ascertained. The results indicate that the aggregation of nanoparticle in aqueous solutions is affected by particle size. The strong particle-particle interaction and high surface diffusion result in the formation of particle-particle bonds of 2 nm TiO2 nanoparticles, and the water-mediated interaction plays an important role in the aggregation process of 3 and 4 nm TiO2 nanoparticles.

  14. Dynamics of diffuse oceanic plate boundaries: insensitivity to rheology

    NASA Astrophysics Data System (ADS)

    Zatman, Stephen; Gordon, Richard G.; Mutnuri, Kartik

    2005-07-01

    Diffuse plate boundaries, which are zones of deformation hundreds to thousands of kilometres wide, occur in both continental and oceanic lithosphere. Here, we build on our prior work in which we described analytic approximations to simple dynamical models that assume that the vertically averaged viscous force resisting deformation in diffuse oceanic plate boundaries (DOPBs) is described by either a linear Newtonian viscous rheology or a yield-stress (high-exponent power-law) rheology. An important observation is that the poles of relative rotation of adjacent component plates tend to lie in the diffuse plate boundary that separates them. A key cause of this tendency is that a faster spin is needed to balance a component of torque through the middle of a diffuse plate boundary than to balance an equal component of torque lying 90° from the middle of the diffuse boundary. The strength of that tendency depends on rheology, however, with the tendency being stronger for a yield-stress rheology than for a Newtonian viscous rheology. For the special case of the pole of rotation lying outside of and along the strike of the boundary, these large differences can be simply explained in terms of the distribution of boundary-perpendicular normal forces acting across the boundary. In the Newtonian case, the distribution of forces has an along-strike gradient that can balance a component of torque about the middle of the boundary, while in the yield-stress case, the distribution of forces has zero along-strike gradient and cannot balance a component of torque about the middle of the diffuse plate boundary. To expand our analysis to intermediate power laws of geophysical interest (i.e. power-law exponents of 3 to 30), as well as to investigate more thoroughly the behaviour for a high-exponent power law, we numerically integrate the force distribution to obtain the torques. Results for intermediate power laws resemble the yield-stress rheology much more than they resemble the

  15. An investigation on diffusion bonding of aluminum to copper using equal channel angular extrusion process.

    PubMed

    Eslami, P; Taheri, A Karimi

    2011-06-30

    A new method for production of bimetallic rods, utilizing the equal channel angular extrusion (ECAE) process has been introduced before by previous researchers, but no attempt has been made to assess the effect of different temperatures and holding times in order to achieve a diffusional bond between the mating surfaces. In present research copper sheathed aluminum rods have been ECAEed at room temperature and subsequently held at a constant ECAE pressure, at different temperatures and holding times to produce a diffusional bond between the copper sheath and the aluminum core. The bonding quality of the joints was examined by shear strength test and a sound bonding interface was achieved. Based on the results, a bonding temperature of 200 °C and holding time of 60-80 min yielded the highest shear strength value. PMID:21760654

  16. Femtosecond Hydrogen Bond Dynamics of Bulk-like and Bound Water at Positively and Negatively Charged Lipid Interfaces Revealed by 2D HD-VSFG Spectroscopy.

    PubMed

    Singh, Prashant Chandra; Inoue, Ken-Ichi; Nihonyanagi, Satoshi; Yamaguchi, Shoichi; Tahara, Tahei

    2016-08-26

    Interfacial water in the vicinity of lipids plays an important role in many biological processes, such as drug delivery, ion transportation, and lipid fusion. Hence, molecular-level elucidation of the properties of water at lipid interfaces is of the utmost importance. We report the two-dimensional heterodyne-detected vibrational sum frequency generation (2D HD-VSFG) study of the OH stretch of HOD at charged lipid interfaces, which shows that the hydrogen bond dynamics of interfacial water differ drastically, depending on the lipids. The data indicate that the spectral diffusion of the OH stretch at a positively charged lipid interface is dominated by the ultrafast (<∼100 fs) component, followed by the minor sub-picosecond slow dynamics, while the dynamics at a negatively charged lipid interface exhibit sub-picosecond dynamics almost exclusively, implying that fast hydrogen bond fluctuation is prohibited. These results reveal that the ultrafast hydrogen bond dynamics at the positively charged lipid-water interface are attributable to the bulk-like property of interfacial water, whereas the slow dynamics at the negatively charged lipid interface are due to bound water, which is hydrogen-bonded to the hydrophilic head group. PMID:27482947

  17. Development of a Low-Cost Process for Manufacturing of Ti-Metal Matrix Composite by Roll-Diffusion Bonding

    NASA Astrophysics Data System (ADS)

    Testani, C.; Ferraro, F.

    2010-06-01

    Composite materials with titanium-alloy matrix are currently the class of material with the highest specific resistance at temperatures up to 800 °C. The main hurdle to their application is their final cost. Even if it is clear that the costs of constituent materials are decreasing due to volume production effects, the production processing costs remain high due to the batch production approach. Centro Sviluppo Materiali’s (CSM) efforts have focused on the manufacturing process in order to obtain an innovative solution to reduce the manufacturing costs with respect to the hot isostatic pressing (HIP) process that represents the standard production process for this class of materials. The new approach can allow a cost reduction of about 40%; this result was obtained by developing an experimental “diffusion bonding” plant for co-rolling at high temperature in a superplastic rolling regime, sheets of titanium alloy and monofilament silicon carbide fabrics. The experimental pilot plant was proposed for patent with RM2006A000261 in May 2006. This paper describes the manufacturing phases and process results. Moreover, has been shown that the diffusion in the solid state was obtained in a process window that was at least 100 times faster than that of HIP. High-temperature tensile tests were carried out on specimens machined from metallic matrix composite materials produced with the roll-diffusion bonding (RDB) process. The samples produced were also submitted to electrochemical dissolution tests of the metallic matrix in order to verify the geometric integrity of the fibers inside the matrix after the bonding phase. The results achieved as well as the process knowledge acquired with the CSM pilot plant are the base for further development of industrial application of the titanium roll-diffusion bonding.

  18. Dynamic diffusion tensor measurements in muscle tissue using Single Line Multiple Echo Diffusion Tensor Acquisition Technique at 3T

    PubMed Central

    Baete, Steven H.; Cho, Gene; Sigmund, Eric E.

    2015-01-01

    When diffusion biomarkers display transient changes, i.e. in muscle following exercise, traditional diffusion tensor imaging (DTI) methods lack temporal resolution to resolve the dynamics. This paper presents an MRI method for dynamic diffusion tensor acquisitions on a clinical 3T scanner. This method, SL-MEDITATE (Single Line Multiple Echo Diffusion Tensor Acquisition Technique) achieves a high temporal resolution (4s) (1) by rapid diffusion encoding through the acquisition of multiple echoes with unique diffusion sensitization and (2) by limiting the readout to a single line volume. The method is demonstrated in a rotating anisotropic phantom, in a flow phantom with adjustable flow speed, and in in vivo skeletal calf muscle of healthy volunteers following a plantar flexion exercise. The rotating and flow-varying phantom experiments show that SL-MEDITATE correctly identifies the rotation of the first diffusion eigenvector and the changes in diffusion tensor parameter magnitudes, respectively. Immediately following exercise, the in vivo mean diffusivity (MD) time-courses show, before the well-known increase, an initial decrease which is not typically observed in traditional DTI. In conclusion, SL-MEDITATE can be used to capture transient changes in tissue anisotropy in a single line. Future progress might allow for dynamic DTI when combined with appropriate k-space trajectories and compressed sensing reconstruction. PMID:25900166

  19. Diffusion dynamics in the disordered Bose Hubbard model

    NASA Astrophysics Data System (ADS)

    Wadleigh, Laura; Russ, Philip; Demarco, Brian

    2016-05-01

    We explore the dynamics of diffusion for out-of-equilibrium superfluid, Mott insulator, and Bose glass states using an atomic realization of the disordered Bose Hubbard (DBH) model. Dynamics in strongly correlated systems, especially far from equilibrium, are not well understood. The introduction of disorder further complicates these systems. We realize the DBH model--which has been central to our understanding of quantum phase transitions in disordered systems--using ultracold Rubidium-87 atoms trapped in a cubic disordered optical lattice. By tightly focusing a beam into the center of the gas, we create a hole in the atomic density profile. We achieve Mott insulator, superfluid, or Bose glass states by varying the interaction and disorder strength, and measure the time evolution of the density profile after removing the central barrier. This allows us to infer diffusion rates from the velocities at the edge of the hole and to look for signatures of superfluid puddles in the Bose glass state. We acknowledge funding from NSF Grant PHY 15-05468, NSF Grant DGE-1144245, and ARO Grant W911NF-12-1-0462.

  20. Dynamics of Diffusion Flames in von Karman Swirling Flows Studied

    NASA Technical Reports Server (NTRS)

    Nayagam, Vedha; Williams, Forman A.

    2002-01-01

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

  1. Chaotic dynamics and diffusion in a piecewise linear equation

    SciTech Connect

    Shahrear, Pabel; Glass, Leon; Edwards, Rod

    2015-03-15

    Genetic interactions are often modeled by logical networks in which time is discrete and all gene activity states update simultaneously. However, there is no synchronizing clock in organisms. An alternative model assumes that the logical network is preserved and plays a key role in driving the dynamics in piecewise nonlinear differential equations. We examine dynamics in a particular 4-dimensional equation of this class. In the equation, two of the variables form a negative feedback loop that drives a second negative feedback loop. By modifying the original equations by eliminating exponential decay, we generate a modified system that is amenable to detailed analysis. In the modified system, we can determine in detail the Poincaré (return) map on a cross section to the flow. By analyzing the eigenvalues of the map for the different trajectories, we are able to show that except for a set of measure 0, the flow must necessarily have an eigenvalue greater than 1 and hence there is sensitive dependence on initial conditions. Further, there is an irregular oscillation whose amplitude is described by a diffusive process that is well-modeled by the Irwin-Hall distribution. There is a large class of other piecewise-linear networks that might be analyzed using similar methods. The analysis gives insight into possible origins of chaotic dynamics in periodically forced dynamical systems.

  2. Chaotic dynamics and diffusion in a piecewise linear equation

    NASA Astrophysics Data System (ADS)

    Shahrear, Pabel; Glass, Leon; Edwards, Rod

    2015-03-01

    Genetic interactions are often modeled by logical networks in which time is discrete and all gene activity states update simultaneously. However, there is no synchronizing clock in organisms. An alternative model assumes that the logical network is preserved and plays a key role in driving the dynamics in piecewise nonlinear differential equations. We examine dynamics in a particular 4-dimensional equation of this class. In the equation, two of the variables form a negative feedback loop that drives a second negative feedback loop. By modifying the original equations by eliminating exponential decay, we generate a modified system that is amenable to detailed analysis. In the modified system, we can determine in detail the Poincaré (return) map on a cross section to the flow. By analyzing the eigenvalues of the map for the different trajectories, we are able to show that except for a set of measure 0, the flow must necessarily have an eigenvalue greater than 1 and hence there is sensitive dependence on initial conditions. Further, there is an irregular oscillation whose amplitude is described by a diffusive process that is well-modeled by the Irwin-Hall distribution. There is a large class of other piecewise-linear networks that might be analyzed using similar methods. The analysis gives insight into possible origins of chaotic dynamics in periodically forced dynamical systems.

  3. Study of diffusion bond development in 6061 aluminum and its relationship to future high density fuels fabrication.

    SciTech Connect

    Prokofiev, I.; Wiencek, T.; McGann, D.

    1997-10-07

    Powder metallurgy dispersions of uranium alloys and silicides in an aluminum matrix have been developed by the RERTR program as a new generation of proliferation-resistant fuels. Testing is done with miniplate-type fuel plates to simulate standard fuel with cladding and matrix in plate-type configurations. In order to seal the dispersion fuel plates, a diffusion bond must exist between the aluminum coverplates surrounding the fuel meat. Four different variations in the standard method for roll-bonding 6061 aluminum were studied. They included mechanical cleaning, addition of a getter material, modifications to the standard chemical etching, and welding methods. Aluminum test pieces were subjected to a bend test after each rolling pass. Results, based on 400 samples, indicate that at least a 70% reduction in thickness is required to produce a diffusion bond using the standard rollbonding method versus a 60% reduction using the Type II method in which the assembly was welded 100% and contained open 9mm holes at frame corners.

  4. Dynamic MEMS-based linear (1D) diffusers for laser beam homogenizing and beam shaping

    NASA Astrophysics Data System (ADS)

    Masson, J.; Bich, A.; Noell, W.; Voelkel, R.; Weible, K. J.; De Rooij, N. F.

    2009-08-01

    We present a dynamic laser beam shaper based on MEMS technology. We show a prototype of a dynamic diffuser made of single crystal silicon. A linearly deformable silicon micromembrane is used to diffuse a laser beam in one dimension. Resonance frequencies of the membrane can range from 1 kHz to 100 kHz. Diffusing angle can be tuned by adjusting the driving voltage. We measured a diffusing angle of 0.16° for an actuation voltage of 20 V.

  5. Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient.

    PubMed

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

    2008-12-14

    Molecular dynamics simulations are used to study the dynamics and transport properties of 12 room-temperature ionic liquids of the 1-alkyl-3-methylimidazolium [amim](+) (alkyl = methyl, ethyl, propyl, and butyl) family with PF(6)(-), NO(3)(-), and Cl(-) counterions. The explicit atom transferable force field of Canongia Lopes et al. [J. Phys. Chem. B 108, 2038 (2004)] is used in the simulations. In this first part, the dynamics of the ionic liquids are characterized by studying the mean-square displacement (MSD) and the velocity autocorrelation function (VACF) for the centers of mass of the ions at 400 K. Trajectory averaging was employed to evaluate the diffusion coefficients at two temperatures from the linear slope of MSD(t) functions in the range of 150-300 ps and from the integration of the VACF(t) functions at 400 K. Detailed comparisons are made between the diffusion results from the MSD and VACF methods. The diffusion coefficients from the integration of the VACFs are closer to experimental values than the diffusion coefficients calculated from the slope of MSDs. Both methods can show good agreement with experiment in predicting relative trends in the diffusion coefficients and determining the role of the cation and anion structures on the dynamical behavior of this family of ionic liquids. The MSD and self-diffusion of relatively heavier imidazolium cations are larger than those of the lighter anions from the Einstein results, except for the case of [bmim][Cl]. The cationic transference number generally decreases with temperature, in good agreement with experiments. For the same anion, the cationic transference numbers decrease with increasing length of the alkyl chain, and for the same cation, the trends in the cationic transference numbers are [NO(3)](-) < [Cl](-) < [PF(6)](-). The trends in the diffusion coefficient in the series of cations with identical anions are [emim](+) > [pmim](+) > [bmim](+) and those for anions with identical cations are [NO(3

  6. Probing bonding and dynamics at heterogeneous adsorbate/graphene interfaces

    NASA Astrophysics Data System (ADS)

    Mattson, Eric

    Graphene-based materials are becoming an astoundingly promising choice for many relevant technological and environmental applications. Deriving graphene from the reduction of graphene oxide (GO) is becoming a popular and inexpensive route toward the synthesis of these materials. While the desired product from GO reduction is pristine graphene, defects and residual oxygen functional groups inherited from the parent GO render reduced graphene oxide (RGO) distinct from graphene. In this work, the structure and bonding for GO and RGO is investigated to the end of a working understanding of the composition and properties of these materials. In situ selected area electron diffraction and ex situ IR microspectroscopy are used to study, respectively, thermal and chemical reduction of GO. The residual oxygen functional groups are found to be predominantly epoxide, C-O-C, bonded oxygen. The role of these oxygen functional groups and the collective RGO in gas sensing applications is investigated by performing in situ IR spectromicroscopy studies of molecular adsorption onto RGO. NO2 and NH3 are the target molecules of interest; NH3 due to its widespread use in industry and NO2 is a a common byproducts in combustion reactions. Following adsorption of both molecules, numerous species are identified on the surface due to the heterogeneity of the substrate. Residual epoxide groups participate in reactions with the target molecules to produce additional surface species that have varying impacts on the conductivity of the substrate.

  7. Catastrophic fault diagnosis in dynamic systems using bond graph methods

    SciTech Connect

    Yarom, Tamar.

    1990-01-01

    Detection and diagnosis of faults has become a critical issue in high performance engineering systems as well as in mass-produced equipment. It is particularly helpful when the diagnosis can be made at the initial design level with respect to a prospective fault list. A number of powerful methods have been developed for aiding in the general fault analysis of designs. Catastrophic faults represent the limit case of complete local failure of connections or components. They result in the interruption of energy transfer between corresponding points in the system. In this work the conventional approach to fault detection and diagnosis is extended by means of bond-graph methods to a wide variety of engineering systems. Attention is focused on catastrophic fault diagnosis. A catastrophic fault dictionary is generated from the system model based on topological properties of the bond graph. The dictionary is processed by existing methods to extract a catastrophic fault report to aid the engineer in performing a design analysis.

  8. Dynamic Simulation of Backward Diffusion Based on Random Walk Theory

    NASA Astrophysics Data System (ADS)

    Dung, Vu Ba; Nguyen, Bui Huu

    2016-06-01

    Results of diffusion study in silicon showed that diffusion of the selfinterstitial and vacancy could be backward diffusion and their diffusivity could be negative [1]. The backward diffusion process and negative diffusivity is contrary to the fundamental laws of diffusion such as the law of Fick law, namely the diffusive flux of backward diffusion goes from regions of low concentration to regions of high concentration. The backward diffusion process have been explained [2]. In this paper, the backward diffusion process is simulated. Results is corresponding to theory and show that when thermal velocity of the low concentration area is greater than thermal velocity of the high concentration area, the backward diffusion can be occurred.

  9. Multicomponent diffusion in molten salt NaF-ZrF4: Dynamical correlations and Maxwell-Stefan diffusivities

    NASA Astrophysics Data System (ADS)

    Baig, Mohammad Saad; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

    2016-05-01

    NaF-ZrF4 is used as a waste incinerator and as a coolant in Generation IV reactors.Structural and dynamical properties of molten NaF-ZrF4 system were studied along with Onsagercoefficients and Maxwell-Stefan (MS) Diffusivities applying Green-Kubo formalism and molecular dynamics (MD) simulations. The zirconium ions are found to be 8 fold coordinated with fluoride ions for all temperatures and concentrations. All the diffusive flux correlations show back-scattering. Even though the MS diffusivities are expected to depend very lightly on the composition because of decoupling of thermodynamic factor, the diffusivity ĐNa-F shows interesting behavior with the increase in concentration of ZrF4. This is because of network formation in NaF-ZrF4. Positive entropy constraints have been plotted to authenticate negative diffusivities observed.

  10. Thermal reliability of a bilayer of Ni(P)/Cu as a diffusion barrier for Cu/Sn/Cu bonding

    NASA Astrophysics Data System (ADS)

    Lee, Byunghoon; Jeon, Haseok; Lip Gan, Chee; Lee, Hoo-Jeong

    2016-06-01

    This study examines the effects of barrier layers on the aging behavior of Cu/Sn bonding for three-dimensional (3D) integration. We compare the behavior of different bonding structures [Cu/Sn with no barrier, Ni(P) barrier, and Ni(P)/Cu bilayer barrier] after aging samples at 150 °C for long durations (up to 900 h). While the samples with no barrier allowed extensive Cu diffusion and the formation of Kirkendall voids, the Ni(P) barrier samples broke down as Ni outdiffused into the Sn layer. The bilayer barrier samples demonstrated excellent aging stability with the thin Ni(P)/Cu bilayer effectively suppressing Ni outdiffusion.

  11. Intra-protein hydrogen bonding is dynamically stabilized by electronic polarization

    NASA Astrophysics Data System (ADS)

    Duan, Li L.; Mei, Ye; Zhang, Qing G.; Zhang, John Z. H.

    2009-03-01

    Molecular dynamics (MD) simulation has been carried out to study dynamical stability of intra-protein hydrogen bonds based on two set of atomic charges, the standard AMBER charge and the polarized protein-specific charge (PPC). The latter is derived from quantum mechanical calculation for protein in solution using a recently developed molecular fractionation with conjugate caps-Poisson-Boltzmann (MFCC-PB) approach and therefore includes electronic polarization effect of the protein at native structure. MD simulations are performed for a number of benchmark proteins containing helix and/or beta sheet secondary structures. The computational result shows that occupancy percentage of hydrogen bonds averaged over simulation time, as well as the number of hydrogen bonds as a function of simulation time, is consistently higher under PPC than AMBER charge. In particular, some intra-protein hydrogen bonds are found broken during MD simulation using AMBER charge but they are stable using PPC. The breaking of some intra-protein hydrogen bonds in AMBER simulation is responsible for deformation or denaturing of some local structures of proteins during MD simulation. The current study provides strong evidence that hydrogen bonding is dynamically more stable using PPC than AMBER charge, highlighting the stabilizing effect of electronic polarization on protein structure.

  12. An ab initio molecular dynamics study on hydrogen bonds between water molecules

    NASA Astrophysics Data System (ADS)

    Pan, Zhang; Chen, Jing; Lü, Gang; Geng, Yi-Zhao; Zhang, Hui; Ji, Qing

    2012-04-01

    The quantitative estimation of the total interaction energy of a molecular system containing hydrogen bonds (H bonds) depends largely on how to identify H bonding. The conventional geometric criteria of H bonding are simple and convenient in application, but a certain amount of non-H bonding cases are also identified as H bonding. In order to investigate the wrong identification, we carry out a systematic calculation on the interaction energy of two water molecules at various orientation angles and distances using ab initio molecular dynamics method with the dispersion correction for the Becke-Lee-Yang-Parr (BLYP) functionals. It is shown that, at many orientation angles and distances, the interaction energies of the two water molecules exceed the energy criterion of the H bond, but they are still identified as H-bonded by the conventional "distance-angle" criteria. It is found that in these non-H bonding cases the wrong identification is mainly caused by short-range interaction between the two neighbouring water molecules. We thus propose that, in addition to the conventional distance and angle criteria of H bonding, the distance dHṡṡṡH between the two neighbouring hydrogen atoms of the two water molecules should also be taken as a criterion, and the distance rOṡṡṡH between the hydrogen atom of the H-bond donor molecule and the oxygen atom of the acceptor molecule should be restricted by a lower limit. When dHṡṡṡH and rOṡṡṡH are small (e.g., dHṡṡṡH < 2.0 Å and rOṡṡṡH < 1.62 Å), the repulsion between the two neighbouring atoms increases the total energy of the two water molecules dramatically and apparently weakens the binding of the water dimer. A statistical analysis and comparison of the numbers of the H bonds identified by using different criteria have been conducted on a Car-Parrinello ab initio molecular dynamics simulation with dispersion correction for a system of 64 water molecules at near-ambient temperature. They

  13. Diffusion within α-CuI studied using ab initio molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Mohn, Chris E.; Stølen, Svein; Hull, Stephen

    2009-08-01

    The structure and dynamics of superionic α-CuI are studied in detail by means of ab initio Born-Oppenheimer molecular dynamics simulations. The extreme cation disorder and a soft immobile face centred cubic sublattice are evident from the highly diffuse atomic density profiles. The Cu-Cu pair distribution function and distribution of Cu-I-Cu bond angles possess distinct peaks at 2.6 Å and 60° respectively, which are markedly lower than the values expected from the average cationic density, pointing to the presence of pronounced short-range copper-copper correlations. Comparison with lattice static calculations shows that these correlations and the marked shift in the cationic density profile in the lang111rang directions are associated with a locally distorted cation sublattice, and that the movements within the tetrahedral cavities involve rapid jumps into and out of shallow basins on the system potential energy surface. On average, the iodines are surrounded by three coppers within their first coordination shell, with the fourth copper being located in a transition zone between two neighbouring iodine cavities. However, time-resolved analysis reveals that the local structure actually involves a mixture of threefold-, fourfold- and fivefold-coordinated iodines. Examination of the ionic trajectories shows that the copper ions jump rapidly to nearest neighbouring tetrahedral cavities (aligned in the lang100rang directions) following a markedly curved trajectory and often involving short-lived (~1 ps) interstitial positions. The nature of the correlated diffusion underlying the unusually high fraction of coppers with short residence time can be attributed to the presence of a large number of 'unsuccessful' jumps and the likelihood of cooperative motion of pairs of coppers. The calculated diffusion coefficient at 750 K, DCu = 2.8 × 10-5 cm2 s-1, is in excellent agreement with that found experimentally.

  14. Hydrogen-bond dynamics and Fermi resonance in high-pressure methane filled ice.

    PubMed

    Klug, D D; Tse, J S; Liu, Zhenxian; Hemley, Russell J

    2006-10-21

    High-pressure, variable temperature infrared spectroscopy and first-principles calculations on the methane filled ice structure (MH-III) at high pressures are used to investigate the vibrational dynamics related to pressure induced modifications in hydrogen bonding. Infrared spectroscopy of isotopically dilute solutions of H(2)O in D(2)O is employed together with first-principles calculations to characterize proton dynamics with the pressure induced shortening of hydrogen bonds. A Fermi resonance is identified and shown to dominate the infrared spectrum in the pressure region between 10 and 30 GPa. Significant differences in the effects of the Fermi resonance observed between 10 and 300 K arise from the double-well potential energy surface of the hydrogen bond and quantum effects associated with the proton dynamics. PMID:17059274

  15. Hydrogen-bond Dynamics and Fermi Resonance in High-pressure Methane Filled Ice

    SciTech Connect

    Klug,D.; Tse, J.; Liu, Z.; Hemley, R.

    2006-01-01

    High-pressure, variable temperature infrared spectroscopy and first-principles calculations on the methane filled ice structure (MH-III) at high pressures are used to investigate the vibrational dynamics related to pressure induced modifications in hydrogen bonding. Infrared spectroscopy of isotopically dilute solutions of H{sub 2}O in D{sub 2}O is employed together with first-principles calculations to characterize proton dynamics with the pressure induced shortening of hydrogen bonds. A Fermi resonance is identified and shown to dominate the infrared spectrum in the pressure region between 10 and 30 GPa. Significant differences in the effects of the Fermi resonance observed between 10 and 300 K arise from the double-well potential energy surface of the hydrogen bond and quantum effects associated with the proton dynamics.

  16. Separation of strong (bond-breaking) from weak (dynamical) correlation

    NASA Astrophysics Data System (ADS)

    Kutzelnigg, Werner

    2012-06-01

    A CC (coupled-cluster) ansatz based on a GVB (generalized valence bond) or an APSG (antisymmetrized product of strongly orthogonal geminals) reference function arises naturally if one tries to treat strong correlations exactly (to infinite order), and weak correlations by TCC (traditional coupled cluster) theory. This ansatz is proposed as an alternative to MC-CC (multi-configuration coupled cluster) theory. One uses especially that APSG and GVB are of CC type, but allow to combine separability with the variation principle. The energy and the stationarity conditions are formulated in terms of spinfree density cumulants. The replacement operators corresponding to the APSG ansatz generate a Lie algebra which is a subalgebra of that of all replacement operators.

  17. Molecular dynamics simulation of C-C bond scission in polyethylene and linear alkanes: effects of the condensed phase.

    PubMed

    Popov, Konstantin V; Knyazev, Vadim D

    2014-03-27

    The reaction of C-C bond scission in polyethylene chains of various lengths was studied using molecular dynamics under the conditions of vacuum and condensed phase (polymer melt). A method of assigning meaningful rate constant values to condensed-phase bond scission reactions based on a kinetic mechanism accounting for dissociation, reverse recombination, and diffusional separation of fragments was developed. The developed method accounts for such condensed-phase phenomena as cage effects and diffusion of the decay products away from the reaction site. The results of C-C scission simulations indicate that per-bond rate constants decrease by an order of magnitude as the density of the system increases from vacuum to the normal density of a polyethylene melt. Additional calculations were performed to study the dependence of the rate constant on the length of the polymer chain under the conditions of the condensed phase. The calculations demonstrate that the rate constant is independent of the degree of polymerization if polyethylene samples of different lengths are kept at the same pressure. However, if instead molecular systems of different polyethylene chain lengths decompose under the conditions of the same density, shorter chains result in higher pressures and lower rate constants. The observed effect is attributed to a higher degree of molecular crowding (lower fraction of free intermolecular space available for molecular motion) in the case of shorter molecules. PMID:24571517

  18. Diffusion of innovations dynamics, biological growth and catenary function

    NASA Astrophysics Data System (ADS)

    Guseo, Renato

    2016-12-01

    The catenary function has a well-known role in determining the shape of chains and cables supported at their ends under the force of gravity. This enables design using a specific static equilibrium over space. Its reflected version, the catenary arch, allows the construction of bridges and arches exploiting the dual equilibrium property under uniform compression. In this paper, we emphasize a further connection with well-known aggregate biological growth models over time and the related diffusion of innovation key paradigms (e.g., logistic and Bass distributions over time) that determine self-sustaining evolutionary growth dynamics in naturalistic and socio-economic contexts. Moreover, we prove that the 'local entropy function', related to a logistic distribution, is a catenary and vice versa. This special invariance may be explained, at a deeper level, through the Verlinde's conjecture on the origin of gravity as an effect of the entropic force.

  19. Dynamic diffuse optical tomography imaging of peripheral arterial disease

    PubMed Central

    Khalil, Michael A.; Kim, Hyun K.; Kim, In-Kyong; Flexman, Molly; Dayal, Rajeev; Shrikhande, Gautam; Hielscher, Andreas H.

    2012-01-01

    Peripheral arterial disease (PAD) is the narrowing of arteries due to plaque accumulation in the vascular walls. This leads to insufficient blood supply to the extremities and can ultimately cause cell death. Currently available methods are ineffective in diagnosing PAD in patients with calcified arteries, such as those with diabetes. In this paper we investigate the potential of dynamic diffuse optical tomography (DDOT) as an alternative way to assess PAD in the lower extremities. DDOT is a non-invasive, non-ionizing imaging modality that uses near-infrared light to create spatio-temporal maps of oxy- and deoxy-hemoglobin in tissue. We present three case studies in which we used DDOT to visualize vascular perfusion of a healthy volunteer, a PAD patient and a diabetic PAD patient with calcified arteries. These preliminary results show significant differences in DDOT time-traces and images between all three cases, underscoring the potential of DDOT as a new diagnostic tool. PMID:23024920

  20. Microstructure of arc brazed and diffusion bonded joints of stainless steel and SiC reinforced aluminum matrix composite

    NASA Astrophysics Data System (ADS)

    Elßner, M.; Weis, S.; Grund, T.; Wagner, G.; Habisch, S.; Mayr, P.

    2016-03-01

    Joint interfaces of aluminum and stainless steel often exhibit intermetallics of Al-Fe, which limit the joint strength. In order to reduce these brittle phases in joints of aluminum matrix composites (AMC) and stainless steel, diffusion bonding and arc brazing are used. Due to the absence of a liquid phase, diffusion welding can reduce the formation of these critical in- termetallics. For this joining technique, the influence of surface treatments and adjusted time- temperature-surface-pressure-regimes is investigated. On the other hand, arc brazing offers the advantage to combine a localized heat input with the application of a low melting filler and was conducted using the system Al-Ag-Cu. Results of the joining tests using both approaches are described and discussed with regard to the microstructure of the joints and the interfaces.

  1. Structure and hydrogen bond dynamics of water-dimethyl sulfoxide mixtures by computer simulations

    NASA Astrophysics Data System (ADS)

    Luzar, Alenka; Chandler, David

    1993-05-01

    We have used two different force field models to study concentrated dimethyl sulfoxide (DMSO)-water solutions by molecular dynamics. The results of these simulations are shown to compare well with recent neutron diffraction experiments using H/D isotope substitution [A. K. Soper and A. Luzar, J. Chem. Phys. 97, 1320 (1992)]. Even for the highly concentrated 1 DMSO : 2 H2O solution, the water hydrogen-hydrogen radial distribution function, gHH(r), exhibits the characteristic tetrahedral ordering of water-water hydrogen bonds. Structural information is further obtained from various partial atom-atom distribution functions, not accessible experimentally. The behavior of water radial distribution functions, gOO(r) and gOH(r) indicate that the nearest neighbor correlations among remaining water molecules in the mixture increase with increasing DMSO concentration. No preferential association of methyl groups on DMSO is detected. The pattern of hydrogen bonding and the distribution of hydrogen bond lifetimes in the simulated mixtures is further investigated. Molecular dynamics results show that DMSO typically forms two hydrogen bonds with water molecules. Hydrogen bonds between DMSO and water molecules are longer lived than water-water hydrogen bonds. The hydrogen bond lifetimes determined by reactive flux correlation function approach are about 5 and 3 ps for water-DMSO and water-water pairs, respectively, in 1 DMSO : 2 H2O mixture. In contrast, for pure water, the hydrogen bond lifetime is about 1 ps. We discuss these times in light of experimentally determined rotational relaxation times. The relative values of the hydrogen bond lifetimes are consistent with a statistical (i.e., transition state theory) interpretation.

  2. Dynamic studies of proton diffusion in mesoscopic heterogeneous matrix

    PubMed Central

    Gutman, M.; Nachliel, E.; Kiryati, S.

    1992-01-01

    The thin water layer, as found in chloroplast or mitochondria, is confined between low dielectric amphypathic surfaces a few nm apart. The physical properties of this mesoscopic space, and how its dimensions affect the rate of chemical reactions proceeding in it, is the subject for this study. The method selected for this purpose is time resolved fluorometry which can monitor the reversible dissociation of a proton from excited molecule of pyranine (8 hydroxy pyrene 1,3,6 tri sulfonate) trapped in thin water layers of a multilamellar vesicle made of neutral or slightly charged phospholipids. The results were analyzed by a computer program of N. Agmon (Pines, E., D. Huppert, and N. Agmon. 1988. J. Am. Chem. Soc. 88:5620-5630) that simulates the diffusion of a proton, subjected to electrostatic attraction, in a thin water layer enclosed between low affinity, proton binding surfaces. The analysis determines the diffusion coefficient of the proton, the effective dielectric constant of the water and the water accessibility of the phosphomoieties of the lipids. These parameters were measured for various lipids [egg-phosphatidylcholine (egg PC), dipalmitoyl phosphatidylcholine (DPPC), cholesterol + DPPC (1:1) and egg PC plus phosphatidyl serine (9:1)] and under varying osmotic pressure which reduces the width of the water layer down to ∼10 ∼ across. We found that: (a) The effective dielectric constant of the aqueous layer, depending on the lipid composition, is ∼40. (b) The diffusion coefficient of the proton in the thin layer (30-10 ∼ across) is that measured in bulk water D = 9.3 10-5 cm2/s, indicating that the water retains its normal liquid state even on contact with the membrane. (c) The reactivity of the phosphomoiety, quantitated by rate of its reaction with proton, diminishes under lateral pressure which reduces the surface area per lipid. We find no evidence for abnormal dynamics of proton transfer at the lipid water interface which, by any mechanism

  3. Mechanism for hydrogen diffusion in amorphous silicon

    SciTech Connect

    Biswas, R.; Li, Q.; Pan, B.C.; Yoon, Y.

    1998-01-01

    Tight-binding molecular-dynamics calculations reveal a mechanism for hydrogen diffusion in hydrogenated amorphous silicon. Hydrogen diffuses through the network by successively bonding with nearby silicons and breaking their Si{endash}Si bonds. The diffusing hydrogen carries with it a newly created dangling bond. These intermediate transporting states are densely populated in the network, have lower energies than H at the center of stretched Si{endash}Si bonds, and can play a crucial role in hydrogen diffusion. {copyright} {ital 1998} {ital The American Physical Society}

  4. Molecular Dynamics Simulations Reveal that Water Diffusion between Graphene Oxide Layers is Slow

    NASA Astrophysics Data System (ADS)

    Devanathan, Ram; Chase-Woods, Dylan; Shin, Yongsoon; Gotthold, David W.

    2016-07-01

    Membranes made of stacked layers of graphene oxide (GO) hold the tantalizing promise of revolutionizing desalination and water filtration if selective transport of molecules can be controlled. We present the findings of an integrated study that combines experiment and molecular dynamics simulation of water intercalated between GO layers. We simulated a range of hydration levels from 1 wt.% to 23.3 wt.% water. The interlayer spacing increased upon hydration from 0.8 nm to 1.1 nm. We also synthesized GO membranes that showed an increase in layer spacing from about 0.7 nm to 0.8 nm and an increase in mass of about 15% on hydration. Water diffusion through GO layers is an order of magnitude slower than that in bulk water, because of strong hydrogen bonded interactions. Most of the water molecules are bound to OH groups even at the highest hydration level. We observed large water clusters that could span graphitic regions, oxidized regions and holes that have been experimentally observed in GO. Slow interlayer diffusion can be consistent with experimentally observed water transport in GO if holes lead to a shorter path length than previously assumed and sorption serves as a key rate-limiting step.

  5. Molecular Dynamics Simulations Reveal that Water Diffusion between Graphene Oxide Layers is Slow.

    PubMed

    Devanathan, Ram; Chase-Woods, Dylan; Shin, Yongsoon; Gotthold, David W

    2016-01-01

    Membranes made of stacked layers of graphene oxide (GO) hold the tantalizing promise of revolutionizing desalination and water filtration if selective transport of molecules can be controlled. We present the findings of an integrated study that combines experiment and molecular dynamics simulation of water intercalated between GO layers. We simulated a range of hydration levels from 1 wt.% to 23.3 wt.% water. The interlayer spacing increased upon hydration from 0.8 nm to 1.1 nm. We also synthesized GO membranes that showed an increase in layer spacing from about 0.7 nm to 0.8 nm and an increase in mass of about 15% on hydration. Water diffusion through GO layers is an order of magnitude slower than that in bulk water, because of strong hydrogen bonded interactions. Most of the water molecules are bound to OH groups even at the highest hydration level. We observed large water clusters that could span graphitic regions, oxidized regions and holes that have been experimentally observed in GO. Slow interlayer diffusion can be consistent with experimentally observed water transport in GO if holes lead to a shorter path length than previously assumed and sorption serves as a key rate-limiting step. PMID:27388562

  6. Molecular Dynamics Simulations Reveal that Water Diffusion between Graphene Oxide Layers is Slow

    PubMed Central

    Devanathan, Ram; Chase-Woods, Dylan; Shin, Yongsoon; Gotthold, David W.

    2016-01-01

    Membranes made of stacked layers of graphene oxide (GO) hold the tantalizing promise of revolutionizing desalination and water filtration if selective transport of molecules can be controlled. We present the findings of an integrated study that combines experiment and molecular dynamics simulation of water intercalated between GO layers. We simulated a range of hydration levels from 1 wt.% to 23.3 wt.% water. The interlayer spacing increased upon hydration from 0.8 nm to 1.1 nm. We also synthesized GO membranes that showed an increase in layer spacing from about 0.7 nm to 0.8 nm and an increase in mass of about 15% on hydration. Water diffusion through GO layers is an order of magnitude slower than that in bulk water, because of strong hydrogen bonded interactions. Most of the water molecules are bound to OH groups even at the highest hydration level. We observed large water clusters that could span graphitic regions, oxidized regions and holes that have been experimentally observed in GO. Slow interlayer diffusion can be consistent with experimentally observed water transport in GO if holes lead to a shorter path length than previously assumed and sorption serves as a key rate-limiting step. PMID:27388562

  7. Diffusion dynamics of synaptic molecules during inhibitory postsynaptic plasticity

    PubMed Central

    Petrini, Enrica Maria; Barberis, Andrea

    2014-01-01

    The plasticity of inhibitory transmission is expected to play a key role in the modulation of neuronal excitability and network function. Over the last two decades, the investigation of the determinants of inhibitory synaptic plasticity has allowed distinguishing presynaptic and postsynaptic mechanisms. While there has been a remarkable progress in the characterization of presynaptically-expressed plasticity of inhibition, the postsynaptic mechanisms of inhibitory long-term synaptic plasticity only begin to be unraveled. At postsynaptic level, the expression of inhibitory synaptic plasticity involves the rearrangement of the postsynaptic molecular components of the GABAergic synapse, including GABAA receptors, scaffold proteins and structural molecules. This implies a dynamic modulation of receptor intracellular trafficking and receptor surface lateral diffusion, along with regulation of the availability and distribution of scaffold proteins. This Review will focus on the mechanisms of the multifaceted molecular reorganization of the inhibitory synapse during postsynaptic plasticity, with special emphasis on the key role of protein dynamics to ensure prompt and reliable activity-dependent adjustments of synaptic strength. PMID:25294987

  8. Nano breathers and molecular dynamics simulations in hydrogen-bonded chains.

    PubMed

    Kavitha, L; Muniyappan, A; Prabhu, A; Zdravković, S; Jayanthi, S; Gopi, D

    2013-01-01

    Non-linear localization phenomena in biological lattices have attracted a steadily growing interest and their existence has been predicted in a wide range of physical settings. We investigate the non-linear proton dynamics of a hydrogen-bonded chain in a semi-classical limit using the coherent state method combined with a Holstein-Primakoff bosonic representation. We demonstrate that even a weak inherent discreteness in the hydrogen-bonded (HB) chain may drastically modify the dynamics of the non-linear system, leading to instabilities that have no analog in the continuum limit. We suggest a possible localization mechanism of polarization oscillations of protons in a hydrogen-bonded chain through modulational instability analysis. This mechanism arises due to the neighboring proton-proton interaction and coherent tunneling of protons along hydrogen bonds and/or around heavy atoms. We present a detailed analysis of modulational instability, and highlight the role of the interaction strength of neighboring protons in the process of bioenergy localization. We perform molecular dynamics simulations and demonstrate the existence of nanoscale discrete breather (DB) modes in the hydrogen-bonded chain. These highly localized and long-lived non-linear breather modes may play a functional role in targeted energy transfer in biological systems. PMID:23860832

  9. Scaling of the dynamics of flexible Lennard-Jones chains: Effects of harmonic bonds

    NASA Astrophysics Data System (ADS)

    Veldhorst, Arno A.; Dyre, Jeppe C.; Schrøder, Thomas B.

    2015-11-01

    The previous paper [A. A. Veldhorst et al., J. Chem. Phys. 141, 054904 (2014)] demonstrated that the isomorph theory explains the scaling properties of a liquid of flexible chains consisting of ten Lennard-Jones particles connected by rigid bonds. We here investigate the same model with harmonic bonds. The introduction of harmonic bonds almost completely destroys the correlations in the equilibrium fluctuations of the potential energy and the virial. According to the isomorph theory, if these correlations are strong a system has isomorphs, curves in the phase diagram along which structure, dynamics, and the excess entropy are invariant. The Lennard-Jones chain liquid with harmonic bonds does have curves in the phase diagram along which the structure and dynamics are invariant. The excess entropy is not invariant on these curves, which we refer to as "pseudoisomorphs." In particular, this means that Rosenfeld's excess-entropy scaling (the dynamics being a function of excess entropy only) does not apply for the Lennard-Jones chain with harmonic bonds.

  10. Molecular Dynamics Study of Hsp90 and ADP: Hydrogen Bond Analysis for ADP Dissociation

    NASA Astrophysics Data System (ADS)

    Kawaguchi, Kazutomo; Saito, Hiroaki; Nagao, Hidemi

    The contacts between the N-terminal domain of heat shock protein 90 (N-Hsp90) and ADP involve both direct and water-mediated hydrogen bonds in X-ray crystallographic structure. We perform all-atom molecular dynamics (MD) simulations of N-Hsp90 and ADP to investigate the changes of the hydrogen bond lengths during ADP dissociation. We show the difference between the hydrogen bonds in the crystal structure and MD simulations. Moreover, the N6 group of ADP does not contact with the Cγ group of Asp93, and the hydrogen bonds between Asn51 side chain and ADP are stable in the early step of ADP dissociation.