Toward interoperable bioscience data

PubMed Central

Sansone, Susanna-Assunta; Rocca-Serra, Philippe; Field, Dawn; Maguire, Eamonn; Taylor, Chris; Hofmann, Oliver; Fang, Hong; Neumann, Steffen; Tong, Weida; Amaral-Zettler, Linda; Begley, Kimberly; Booth, Tim; Bougueleret, Lydie; Burns, Gully; Chapman, Brad; Clark, Tim; Coleman, Lee-Ann; Copeland, Jay; Das, Sudeshna; de Daruvar, Antoine; de Matos, Paula; Dix, Ian; Edmunds, Scott; Evelo, Chris T; Forster, Mark J; Gaudet, Pascale; Gilbert, Jack; Goble, Carole; Griffin, Julian L; Jacob, Daniel; Kleinjans, Jos; Harland, Lee; Haug, Kenneth; Hermjakob, Henning; Ho Sui, Shannan J; Laederach, Alain; Liang, Shaoguang; Marshall, Stephen; McGrath, Annette; Merrill, Emily; Reilly, Dorothy; Roux, Magali; Shamu, Caroline E; Shang, Catherine A; Steinbeck, Christoph; Trefethen, Anne; Williams-Jones, Bryn; Wolstencroft, Katherine; Xenarios, Ioannis; Hide, Winston

2012-01-01

To make full use of research data, the bioscience community needs to adopt technologies and reward mechanisms that support interoperability and promote the growth of an open ‘data commoning’ culture. Here we describe the prerequisites for data commoning and present an established and growing ecosystem of solutions using the shared ‘Investigation-Study-Assay’ framework to support that vision. PMID:22281772

The Role of Deformation Energetics in Long-Term Tectonic Modeling

NASA Astrophysics Data System (ADS)

Ahamed, S.; Choi, E.

2017-12-01

The deformation-related energy budget is usually considered in the simplest form or even entirely omitted from the energy balance equation. We derive a full energy balance equation that accounts not only for heat energy but also for mechanical (elastic, plastic and viscous) work. The derived equation is implemented in DES3D, an unstructured finite element solver for long-term tectonic deformation. We verify the implementation by comparing numerical solutions to the corresponding semi-analytic solutions in three benchmarks extended from the classical oedometer test. We also investigate the long-term effects of deformation energetics on the evolution of large offset normal faults. We find that the models considering the full energy balance equation tend to produce more secondary faults and an elongated core complex. Our results for the normal fault system confirm that persistent inelastic deformation has a significant impact on the long-term evolution of faults, motivating further exploration of the role of the full energy balance equation in other geodynamic systems.

Waveform-based Bayesian full moment tensor inversion and uncertainty determination for the induced seismicity in an oil/gas field

NASA Astrophysics Data System (ADS)

Gu, Chen; Marzouk, Youssef M.; Toksöz, M. Nafi

2018-03-01

Small earthquakes occur due to natural tectonic motions and are induced by oil and gas production processes. In many oil/gas fields and hydrofracking processes, induced earthquakes result from fluid extraction or injection. The locations and source mechanisms of these earthquakes provide valuable information about the reservoirs. Analysis of induced seismic events has mostly assumed a double-couple source mechanism. However, recent studies have shown a non-negligible percentage of non-double-couple components of source moment tensors in hydraulic fracturing events, assuming a full moment tensor source mechanism. Without uncertainty quantification of the moment tensor solution, it is difficult to determine the reliability of these source models. This study develops a Bayesian method to perform waveform-based full moment tensor inversion and uncertainty quantification for induced seismic events, accounting for both location and velocity model uncertainties. We conduct tests with synthetic events to validate the method, and then apply our newly developed Bayesian inversion approach to real induced seismicity in an oil/gas field in the sultanate of Oman—determining the uncertainties in the source mechanism and in the location of that event.

The Riemann problem for the relativistic full Euler system with generalized Chaplygin proper energy density-pressure relation

NASA Astrophysics Data System (ADS)

Shao, Zhiqiang

2018-04-01

The relativistic full Euler system with generalized Chaplygin proper energy density-pressure relation is studied. The Riemann problem is solved constructively. The delta shock wave arises in the Riemann solutions, provided that the initial data satisfy some certain conditions, although the system is strictly hyperbolic and the first and third characteristic fields are genuinely nonlinear, while the second one is linearly degenerate. There are five kinds of Riemann solutions, in which four only consist of a shock wave and a centered rarefaction wave or two shock waves or two centered rarefaction waves, and a contact discontinuity between the constant states (precisely speaking, the solutions consist in general of three waves), and the other involves delta shocks on which both the rest mass density and the proper energy density simultaneously contain the Dirac delta function. It is quite different from the previous ones on which only one state variable contains the Dirac delta function. The formation mechanism, generalized Rankine-Hugoniot relation and entropy condition are clarified for this type of delta shock wave. Under the generalized Rankine-Hugoniot relation and entropy condition, we establish the existence and uniqueness of solutions involving delta shocks for the Riemann problem.

Quantum mechanical generalized phase-shift approach to atom-surface scattering: a Feshbach projection approach to dealing with closed channel effects.

PubMed

Maji, Kaushik; Kouri, Donald J

2011-03-28

We have developed a new method for solving quantum dynamical scattering problems, using the time-independent Schrödinger equation (TISE), based on a novel method to generalize a "one-way" quantum mechanical wave equation, impose correct boundary conditions, and eliminate exponentially growing closed channel solutions. The approach is readily parallelized to achieve approximate N(2) scaling, where N is the number of coupled equations. The full two-way nature of the TISE is included while propagating the wave function in the scattering variable and the full S-matrix is obtained. The new algorithm is based on a "Modified Cayley" operator splitting approach, generalizing earlier work where the method was applied to the time-dependent Schrödinger equation. All scattering variable propagation approaches to solving the TISE involve solving a Helmholtz-type equation, and for more than one degree of freedom, these are notoriously ill-behaved, due to the unavoidable presence of exponentially growing contributions to the numerical solution. Traditionally, the method used to eliminate exponential growth has posed a major obstacle to the full parallelization of such propagation algorithms. We stabilize by using the Feshbach projection operator technique to remove all the nonphysical exponentially growing closed channels, while retaining all of the propagating open channel components, as well as exponentially decaying closed channel components.

Avoiding or restricting defectors in public goods games?

PubMed

Han, The Anh; Pereira, Luís Moniz; Lenaerts, Tom

2015-02-06

When creating a public good, strategies or mechanisms are required to handle defectors. We first show mathematically and numerically that prior agreements with posterior compensations provide a strategic solution that leads to substantial levels of cooperation in the context of public goods games, results that are corroborated by available experimental data. Notwithstanding this success, one cannot, as with other approaches, fully exclude the presence of defectors, raising the question of how they can be dealt with to avoid the demise of the common good. We show that both avoiding creation of the common good, whenever full agreement is not reached, and limiting the benefit that disagreeing defectors can acquire, using costly restriction mechanisms, are relevant choices. Nonetheless, restriction mechanisms are found the more favourable, especially in larger group interactions. Given decreasing restriction costs, introducing restraining measures to cope with public goods free-riding issues is the ultimate advantageous solution for all participants, rather than avoiding its creation. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

Analysis of an operator-differential model for magnetostrictive energy harvesting

NASA Astrophysics Data System (ADS)

Davino, D.; Krejčí, P.; Pimenov, A.; Rachinskii, D.; Visone, C.

2016-10-01

We present a model of, and analysis of an optimization problem for, a magnetostrictive harvesting device which converts mechanical energy of the repetitive process such as vibrations of the smart material to electrical energy that is then supplied to an electric load. The model combines a lumped differential equation for a simple electronic circuit with an operator model for the complex constitutive law of the magnetostrictive material. The operator based on the formalism of the phenomenological Preisach model describes nonlinear saturation effects and hysteresis losses typical of magnetostrictive materials in a thermodynamically consistent fashion. We prove well-posedness of the full operator-differential system and establish global asymptotic stability of the periodic regime under periodic mechanical forcing that represents mechanical vibrations due to varying environmental conditions. Then we show the existence of an optimal solution for the problem of maximization of the output power with respect to a set of controllable parameters (for the periodically forced system). Analytical results are illustrated with numerical examples of an optimal solution.

Full-order optimal compensators for flow control: the multiple inputs case

NASA Astrophysics Data System (ADS)

Semeraro, Onofrio; Pralits, Jan O.

2018-03-01

Flow control has been the subject of numerous experimental and theoretical works. We analyze full-order, optimal controllers for large dynamical systems in the presence of multiple actuators and sensors. The full-order controllers do not require any preliminary model reduction or low-order approximation: this feature allows us to assess the optimal performance of an actuated flow without relying on any estimation process or further hypothesis on the disturbances. We start from the original technique proposed by Bewley et al. (Meccanica 51(12):2997-3014, 2016. https://doi.org/10.1007/s11012-016-0547-3), the adjoint of the direct-adjoint (ADA) algorithm. The algorithm is iterative and allows bypassing the solution of the algebraic Riccati equation associated with the optimal control problem, typically infeasible for large systems. In this numerical work, we extend the ADA iteration into a more general framework that includes the design of controllers with multiple, coupled inputs and robust controllers (H_{∞} methods). First, we demonstrate our results by showing the analytical equivalence between the full Riccati solutions and the ADA approximations in the multiple inputs case. In the second part of the article, we analyze the performance of the algorithm in terms of convergence of the solution, by comparing it with analogous techniques. We find an excellent scalability with the number of inputs (actuators), making the method a viable way for full-order control design in complex settings. Finally, the applicability of the algorithm to fluid mechanics problems is shown using the linearized Kuramoto-Sivashinsky equation and the Kármán vortex street past a two-dimensional cylinder.

A Routing Mechanism for Cloud Outsourcing of Medical Imaging Repositories.

PubMed

Godinho, Tiago Marques; Viana-Ferreira, Carlos; Bastião Silva, Luís A; Costa, Carlos

2016-01-01

Web-based technologies have been increasingly used in picture archive and communication systems (PACS), in services related to storage, distribution, and visualization of medical images. Nowadays, many healthcare institutions are outsourcing their repositories to the cloud. However, managing communications between multiple geo-distributed locations is still challenging due to the complexity of dealing with huge volumes of data and bandwidth requirements. Moreover, standard methodologies still do not take full advantage of outsourced archives, namely because their integration with other in-house solutions is troublesome. In order to improve the performance of distributed medical imaging networks, a smart routing mechanism was developed. This includes an innovative cache system based on splitting and dynamic management of digital imaging and communications in medicine objects. The proposed solution was successfully deployed in a regional PACS archive. The results obtained proved that it is better than conventional approaches, as it reduces remote access latency and also the required cache storage space.

Hydrodynamic effects in a misaligned radial face seal

NASA Technical Reports Server (NTRS)

Etsion, I.

1978-01-01

Hydrodynamic effects in a flat seal having an angular misalignment are analyzed, taking into account the radial variation in seal clearance. An analytical solution for axial force, restoring moment, and transverse moment is presented that covers the whole range from zero to full angular misalignment. Both low pressure seals with cavitating flow and high pressure seals with full fluid film are considered. Strong coupling is demonstrated between angular misalignment and transverse moment which leads the misalignment vector by 90 degrees. This transverse moment, which is entirely due to hydrodynamic effects, may be a significant factor in seal operating mechanism.

Hydrodynamic effects in a misaligned radial face seal

NASA Technical Reports Server (NTRS)

Etsion, I.

1977-01-01

Hydrodynamic effects in a flat seal having an angular misalignment are analyzed, taking into account the radial variation in seal clearance. An analytical solution for axial force, restoring moment, and transverse moment is presented that covers the whole range from zero to full angular misalignment. Both low pressure seals with cavitating flow and high pressure seals with full fluid film are considered. Strong coupling is demonstrated between angular misalignment and transverse moment which leads the misalignment vector by 90 degrees. This transverse moment, which is entirely due to hydrodynamic effects, is a significant factor in the seal operating mechanism.

2 TeV HEB beam abort at the SSCL

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

Schailey, R.; Bull, J.; Clayton, T.

1993-05-01

The High Energy Booster (HEB) of the Superconducting Super Collider Laboratory (SSCL) will require a full aperture beam abort over a dynamic energy range of 200 GeV to 2 TeV. Since the HEB is a bi-polar machine, both clockwise (CW) and the counter-clockwise (CCW) beam aborts are required. Also, the stored beam energy of 6.55 MJ in the superconducting HEB imposes upon the full aperture requirement. In this report, we describe the abort channels in the HEB utility straight sections, aperture restrictions, mechanical interferences and solutions, kicker misfires, and a 1 TeV beam absorber.

Critical evaluation of Jet-A spray combustion using propane chemical kinetics in gas turbine combustion simulated by KIVA-II

NASA Technical Reports Server (NTRS)

Nguyen, H. L.; Ying, S.-J.

1990-01-01

Numerical solutions of the Jet-A spray combustion were obtained by means of the KIVA-II computer code after Jet-A properties were added to the 12 chemical species the program had initially contained. Three different reaction mechanism models are considered. The first model consists of 131 reactions and 45 species; it is evaluated by comparing calculated ignition delay times with available shock tube data, and it is used in the evaluation of the other two simplified models. The simplified mechanisms consider 45 reactions and 27 species and 5 reactions and 12 species, respectively. In the prediction of pollutants NOx and CO, the full mechanism of 131 reactions is considered to be more reliable. The numerical results indicate that the variation of the maximum flame temperature is within 20 percent as compared with that of the full mechanism of 131 reactions. The chemical compositions of major components such as C3H8, H2O, O2, CO2, and N2 are of the same order of magnitude. However, the concentrations of pollutants are quite different.

Construction of exchange repulsion in terms of the wave functions at QM/MM boundary region

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

Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Umino, Satoru; Morita, Akihiro

2015-08-28

We developed a simple method to calculate exchange repulsion between a quantum mechanical (QM) solute and a molecular mechanical (MM) molecule in the QM/MM approach. In our method, the size parameter in the Buckingham type potential for the QM solute is directly determined in terms of the one-electron wave functions of the solute. The point of the method lies in the introduction of the exchange core function (ECF) defined as a Slater function which mimics the behavior of the exterior electron density at the QM/MM boundary region. In the present paper, the ECF was constructed in terms of the Becke-Rousselmore » (BR) exchange hole function. It was demonstrated that the ECF yielded by the BR procedure can faithfully reproduce the radial behavior of the electron density of a QM solute. The size parameter of the solute as well as the exchange repulsion are, then, obtained using the overlap model without any fitting procedure. To examine the efficiency of the method, it was applied to calculation of the exchange repulsions for minimal QM/MM systems, hydrogen-bonded water dimer, and H{sub 3}O{sup +}–H{sub 2}O. We found that our approach is able to reproduce the potential energy curves for these systems showing reasonable agreements with those given by accurate full quantum chemical calculations.« less

Rapid Regional Centroid Solutions

NASA Astrophysics Data System (ADS)

Wei, S.; Zhan, Z.; Luo, Y.; Ni, S.; Chen, Y.; Helmberger, D. V.

2009-12-01

The 2008 Wells Nevada Earthquake was recorded by 164 broadband USArray stations within a distance of 550km (5 degrees) with all azimuths uniformly sampled. To establish the source parameters, we applied the Cut and Paste (CAP) code to all the stations to obtain a mechanism (strike/dip/rake=35/41/-85) at a depth of 9km and Mw=5.9. Surface wave shifts range from -8s to 8s which are in good agreement with ambient seismic noise (ASN) predictions. Here we use this data set to test the accuracy of the number of stations needed to obtain adequate solutions (position of the compressional and tension axis) for mechanism. The stations were chosen at random where combinations of Pnl and surface waves were used to establish mechanism and depth. If the event is bracketed by two stations, we obtain an accurate magnitude with good solutions about 80% of the trials. Complete solutions from four stations or Pnl from 10 stations prove reliable in nearly all situations. We also explore the use of this dataset in locating the event using a combination of surface wave travel times and/or the full waveform inversion (CAPloc) that uses the CAP shifts to refine locations. If the mechanism is known (fixed) only a few stations is needed to locate an event to within 5km if date is available at less than 150km. In contrast, surface wave travel times (calibrated to within one second) produce amazing accurate locations with only 6 stations reasonably distributed. It appears this approach is easily automated as suggested by Scrivner and Helmberger (1995) who discussed travel times of Pnl and surface waves and the evolving of source accuracy as the various phases arrive.

Exposure to buffer solution alters tendon hydration and mechanics.

PubMed

Safa, Babak N; Meadows, Kyle D; Szczesny, Spencer E; Elliott, Dawn M

2017-08-16

A buffer solution is often used to maintain tissue hydration during mechanical testing. The most commonly used buffer solution is a physiological concentration of phosphate buffered saline (PBS); however, PBS increases the tissue's water content and decreases its tensile stiffness. In addition, solutes from the buffer can diffuse into the tissue and interact with its structure and mechanics. These bathing solution effects can confound the outcome and interpretation of mechanical tests. Potential bathing solution artifacts, including solute diffusion, and their effect on mechanical properties, are not well understood. The objective of this study was to measure the effects of long-term exposure of rat tail tendon fascicles to several concentrations (0.9-25%) of NaCl, sucrose, polyethylene glycol (PEG), and SPEG (NaCl+PEG) solutions on water content, solute diffusion, and mechanical properties. We found that with an increase in solute concentration the apparent water content decreased for all solution types. Solutes diffused into the tissue for NaCl and sucrose, however, no solute diffusion was observed for PEG or SPEG. The mechanical properties changed for both NaCl solutions, in particular after long-term (8h) incubation the modulus and equilibrium stress decreased compared to short-term (15min) for 25% NaCl, and the cross sectional area increased for 0.9% NaCl. However, the mechanical properties were unchanged for both PEG and SPEG except for minor alterations in stress relaxation parameters. This study shows that NaCl and sucrose buffer solutions are not suitable for long-term mechanical tests. We therefore propose using PEG or SPEG as alternative buffer solutions that after long-term incubation can maintain tissue hydration without solute diffusion and produce a consistent mechanical response. Copyright © 2017 Elsevier Ltd. All rights reserved.

Optical reflection from planetary surfaces as an operator-eigenvalue problem

USGS Publications Warehouse

Wildey, R.L.

1986-01-01

The understanding of quantum mechanical phenomena has come to rely heavily on theory framed in terms of operators and their eigenvalue equations. This paper investigates the utility of that technique as related to the reciprocity principle in diffuse reflection. The reciprocity operator is shown to be unitary and Hermitian; hence, its eigenvectors form a complete orthonormal basis. The relevant eigenvalue is found to be infinitely degenerate. A superposition of the eigenfunctions found from solution by separation of variables is inadequate to form a general solution that can be fitted to a one-dimensional boundary condition, because the difficulty of resolving the reciprocity operator into a superposition of independent one-dimensional operators has yet to be overcome. A particular lunar application in the form of a failed prediction of limb-darkening of the full Moon from brightness versus phase illustrates this problem. A general solution is derived which fully exploits the determinative powers of the reciprocity operator as an unresolved two-dimensional operator. However, a solution based on a sum of one-dimensional operators, if possible, would be much more powerful. A close association is found between the reciprocity operator and the particle-exchange operator of quantum mechanics, which may indicate the direction for further successful exploitation of the approach based on the operational calculus. ?? 1986 D. Reidel Publishing Company.

Ultrasound degradation of xanthan polymer in aqueous solution: Its scission mechanism and the effect of NaCl incorporation.

PubMed

Saleh, H M; Annuar, M S M; Simarani, K

2017-11-01

Degradation of xanthan polymer in aqueous solution by ultrasonic irradiation was investigated. The effects of selected variables i.e. sonication intensity, irradiation time, concentration of xanthan gum and molar concentration of NaCl in solution were studied. Combined approach of full factorial design and conventional one-factor-at-a-time was applied to obtain optimum degradation at sonication power intensity of 11.5Wcm -2 , irradiation time 120min and 0.1gL -1 xanthan in a salt-free solution. Molecular weight reduction of xanthan gum under sonication was described by an exponential decay function with higher rate constant for polymer degradation in the salt free solution. The limiting molecular weight where fragments no longer undergo scission was determined from the function. The incorporation of NaCl in xanthan solution resulted in a lower limiting molecular weight. The ultrasound-mediated degradation of aqueous xanthan polymer chain agreed with a random scission model. Side chain of xanthan polymer is proposed to be the primary site of scission action. Copyright © 2017 Elsevier B.V. All rights reserved.

Statistical mechanics of the vertex-cover problem

NASA Astrophysics Data System (ADS)

Hartmann, Alexander K.; Weigt, Martin

2003-10-01

We review recent progress in the study of the vertex-cover problem (VC). The VC belongs to the class of NP-complete graph theoretical problems, which plays a central role in theoretical computer science. On ensembles of random graphs, VC exhibits a coverable-uncoverable phase transition. Very close to this transition, depending on the solution algorithm, easy-hard transitions in the typical running time of the algorithms occur. We explain a statistical mechanics approach, which works by mapping the VC to a hard-core lattice gas, and then applying techniques such as the replica trick or the cavity approach. Using these methods, the phase diagram of the VC could be obtained exactly for connectivities c < e, where the VC is replica symmetric. Recently, this result could be confirmed using traditional mathematical techniques. For c > e, the solution of the VC exhibits full replica symmetry breaking. The statistical mechanics approach can also be used to study analytically the typical running time of simple complete and incomplete algorithms for the VC. Finally, we describe recent results for the VC when studied on other ensembles of finite- and infinite-dimensional graphs.

Unified connected theory of few-body reaction mechanisms in N-body scattering theory

NASA Technical Reports Server (NTRS)

Polyzou, W. N.; Redish, E. F.

1978-01-01

A unified treatment of different reaction mechanisms in nonrelativistic N-body scattering is presented. The theory is based on connected kernel integral equations that are expected to become compact for reasonable constraints on the potentials. The operators T/sub +-//sup ab/(A) are approximate transition operators that describe the scattering proceeding through an arbitrary reaction mechanism A. These operators are uniquely determined by a connected kernel equation and satisfy an optical theorem consistent with the choice of reaction mechanism. Connected kernel equations relating T/sub +-//sup ab/(A) to the full T/sub +-//sup ab/ allow correction of the approximate solutions for any ignored process to any order. This theory gives a unified treatment of all few-body reaction mechanisms with the same dynamic simplicity of a model calculation, but can include complicated reaction mechanisms involving overlapping configurations where it is difficult to formulate models.

A trial of reliable estimation of non-double-couple component of microearthquakes

NASA Astrophysics Data System (ADS)

Imanishi, K.; Uchide, T.

2017-12-01

Although most tectonic earthquakes are caused by shear failure, it has been reported that injection-induced seismicity and earthquakes occurring in volcanoes and geothermal areas contain non double couple (non-DC) components (e.g, Dreger et al., 2000). Also in the tectonic earthquakes, small non-DC components are beginning to be detected (e.g, Ross et al., 2015). However, it is generally limited to relatively large earthquakes that the non-DC component can be estimated with sufficient accuracy. In order to gain further understanding of fluid-driven earthquakes and fault zone properties, it is important to estimate full moment tensor of many microearthquakes with high precision. In the last AGU meeting, we proposed a method that iteratively applies the relative moment tensor inversion (RMTI) (Dahm, 1996) to source clusters improving each moment tensor as well as their relative accuracy. This new method overcomes the problem of RMTI that errors in the mechanism of reference events lead to biased solutions for other events, while taking advantage of RMTI that the source mechanisms can be determined without a computation of Green's function. The procedure is briefly summarized as follows: (1) Sample co-located multiple earthquakes with focal mechanisms, as initial solutions, determined by an ordinary method. (2) Apply the RMTI to estimate the source mechanism of each event relative to those of the other events. (3) Repeat the step 2 for the modified source mechanisms until the reduction of total residual converges. In order to confirm whether the method can resolve non-DC components, we conducted numerical tests on synthetic data. Amplitudes were computed assuming non-DC sources, amplifying by factor between 0.2 and 4 as site effects, and adding 10% random noise. As initial solutions in the step 1, we gave DC sources with arbitrary strike, dip and rake angle. In a test with eight sources at 12 stations, for example, all solutions were successively improved by iteration. Non-DC components were successfully resolved in spite of the fact that we gave DC sources as initial solutions. The application of the method to microearthquakes in geothermal area in Japan will be presented.

Collisional breakup in a quantum system of three charged particles

PubMed

Rescigno; Baertschy; Isaacs; McCurdy

1999-12-24

Since the invention of quantum mechanics, even the simplest example of the collisional breakup of a system of charged particles, e(-) + H --> H(+) + e(-) + e(-) (where e(-) is an electron and H is hydrogen), has resisted solution and is now one of the last unsolved fundamental problems in atomic physics. A complete solution requires calculation of the energies and directions for a final state in which all three particles are moving away from each other. Even with supercomputers, the correct mathematical description of this state has proved difficult to apply. A framework for solving ionization problems in many areas of chemistry and physics is finally provided by a mathematical transformation of the Schrodinger equation that makes the final state tractable, providing the key to a numerical solution of this problem that reveals its full dynamics.

Interpretations of quantum mechanics, joint measurement of incompatible observables, and counterfactual definiteness

NASA Astrophysics Data System (ADS)

de Muynck, W. M.; de Baere, W.; Martens, H.

1994-12-01

The validity of the conclusion to the nonlocality of quantum mechanics, accepted widely today as the only reasonable solution to the EPR and Bell issues, is questioned and criticized. Arguments are presented which remove the compelling character of this conclusion and make clear that it is not the most obvious solution. Alternative solutions are developed which are free of the contradictions related with the nonlocality conclusion. Firstly, the dependence on the adopted interpretation is shown, with the conclusion that the alleged nonlocality property of the quantum formalism may have been reached on the basis of an interpretation that is unnecessarily restrictive. Secondly, by extending the conventional quantum formalism along the lines of Ludwig and Davies it is shown that the Bell problem may be related to complementarity rather than to nonlocality. Finally, the dependence on counterfactual reasoning is critically examined. It appears that locality on the quantum level may still be retained provided one accepts a newly proposed principle of nonreproducibility at the individual quantum level as an alternative of quantum nonlocality. It is concluded that the locality principle can retain its general validity, in full conformity with all experimental data.

Interpretations of quantum mechanics, joint measurement of incompatible observables, and counterfactual definiteness

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

Muynck, W.M. de; Martens, H.; De Baere, W.

1994-12-01

The validity of the conclusion to the nonlocality of quantum mechanics, accepted widely today as the only reasonable solution to the EPR and Bell issues, is questioned and criticized. Arguments are presented which remove the compelling character of this conclusion and make clear that it is not the most obvious solution. Alternative solutions are developed which are free of the contradictions related with the nonlocality conclusion. Firstly, the dependence on the adopted interpretation is shown, with the conclusion that the alleged nonlocality property of the quantum formalism may have been reached on the basis of an interpretation that is unnecessarilymore » restrictive. Secondly, by extending the conventional quantum formalism along the lines of Ludwig and Davies it is shown that the Bell problem may be related to complementarity rather than to nonlocality. Finally, the dependence on counterfactual reasoning is critically examined. It appears that locality on the quantum level may still be retained provided one accepts a newly proposed principle of nonreproducibility at the individual quantum level as an alternative of quantum nonlocality. It is concluded that the locality principle can retain its general validity, in full conformity with all experimental data.« less

Predefined three tier business intelligence architecture in healthcare enterprise.

PubMed

Wang, Meimei

2013-04-01

Business Intelligence (BI) has caused extensive concerns and widespread use in gathering, processing and analyzing data and providing enterprise users the methodology to make decisions. Different from traditional BI architecture, this paper proposes a new BI architecture, Top-Down Scalable BI architecture with defining mechanism for enterprise decision making solutions and aims at establishing a rapid, consistent, and scalable multiple applications on multiple platforms of BI mechanism. The two opposite information flows in our BI architecture offer the merits of having the high level of organizational prospects and making full use of the existing resources. We also introduced the avg-bed-waiting-time factor to evaluate hospital care capacity.

Crystallization stabilization mechanism of yttria-doped zirconia by hydrothermal treatment of mechanical mixtures of zirconia xerogel and crystalline yttria

NASA Astrophysics Data System (ADS)

Dell'Agli, G.; Mascolo, G.; Mascolo, M. C.; Pagliuca, C.

2005-06-01

Mechanical mixtures of zirconia xerogel and crystalline Y 2O 3 were hydrothermally treated by microwave and traditional route, respectively. Some mixtures were used either as powders form or as cylindrical compacts isostatically pressed at 150 MPa. The microwave-hydrothermal treatments were performed at 110, 150 and 200 °C for reaction times up to 2 h, whereas the traditional hydrothermal treatments were performed at 110 °C at increasing reaction times up to 7 days. All the treatments were performed in the presence of diluted (0.2 M) or concentrated (2.0 M) solution of (K 2CO 3+KOH) mineralizer. The crystallization-stabilization mechanism of synthesized Y-based zirconia powders and the reaction times for the full crystallization at the low temperature of hydrothermal treatments are discussed.

Deterministic particle transport in a ratchet flow.

PubMed

Beltrame, Philippe; Makhoul, Mounia; Joelson, Maminirina

2016-01-01

This study is motivated by the issue of the pumping of particle through a periodic modulated channel. We focus on a simplified deterministic model of small inertia particles within the Stokes flow framework that we call "ratchet flow." A path-following method is employed in the parameter space in order to retrace the scenario which from bounded periodic solutions leads to particle transport. Depending on whether the magnitude of the particle drag is moderate or large, two main transport mechanisms are identified in which the role of the parity symmetry of the flow differs. For large drag, transport is induced by flow asymmetry, while for moderate drag, since the full transport solution bifurcation structure already exists for symmetric settings, flow asymmetry only makes the transport effective. We analyzed the scenarios of current reversals for each mechanism as well as the role of synchronization. In particular we show that, for large drag, the particle drift is similar to phase slip in a synchronization problem.

Macroion solutions in the cell model studied by field theory and Monte Carlo simulations.

PubMed

Lue, Leo; Linse, Per

2011-12-14

Aqueous solutions of charged spherical macroions with variable dielectric permittivity and their associated counterions are examined within the cell model using a field theory and Monte Carlo simulations. The field theory is based on separation of fields into short- and long-wavelength terms, which are subjected to different statistical-mechanical treatments. The simulations were performed by using a new, accurate, and fast algorithm for numerical evaluation of the electrostatic polarization interaction. The field theory provides counterion distributions outside a macroion in good agreement with the simulation results over the full range from weak to strong electrostatic coupling. A low-dielectric macroion leads to a displacement of the counterions away from the macroion. © 2011 American Institute of Physics

A folding-dependent mechanism of antimicrobial peptide resistance to degradation unveiled by solution structure of distinctin

PubMed Central

Raimondo, Domenico; Andreotti, Giuseppina; Saint, Nathalie; Amodeo, Pietro; Renzone, Giovanni; Sanseverino, Marina; Zocchi, Ivana; Molle, Gerard; Motta, Andrea; Scaloni, Andrea

2005-01-01

Many bioactive peptides, presenting an unstructured conformation in aqueous solution, are made resistant to degradation by posttranslational modifications. Here, we describe how molecular oligomerization in aqueous solution can generate a still unknown transport form for amphipathic peptides, which is more compact and resistant to proteases than forms related to any possible monomer. This phenomenon emerged from 3D structure, function, and degradation properties of distinctin, a heterodimeric antimicrobial compound consisting of two peptide chains linked by a disulfide bond. After homodimerization in water, this peptide exhibited a fold consisting of a symmetrical full-parallel four-helix bundle, with a well secluded hydrophobic core and exposed basic residues. This fold significantly stabilizes distinctin against proteases compared with other linear amphipathic peptides, without affecting its antimicrobial, hemolytic, and ion-channel formation properties after membrane interaction. This full-parallel helical orientation represents a perfect compromise between formation of a stable structure in water and requirement of a drastic structural rearrangement in membranes to elicit antimicrobial potential. Thus, distinctin can be claimed as a prototype of a previously unrecognized class of antimicrobial derivatives. These results suggest a critical revision of the role of peptide oligomerization whenever solubility or resistance to proteases is known to affect biological properties. PMID:15840728

Assessment of empirical potential for MOX nuclear fuels and thermomechanical properties

NASA Astrophysics Data System (ADS)

Balboa, Hector; Van Brutzel, Laurent; Chartier, Alain; Le Bouar, Yann

2017-11-01

We assess five empirical interatomic potentials in the approximation of rigid ions and pair interactions for the (U1-y,Puy)O solid solution. The assessment compares available experimental data and Fink's recommendation with simulations on: the structural, thermodynamics, and mechanical properties over the full range of plutonium composition, from pure UO2 to pure PuO2 and for temperatures ranging from 300 K to the melting point. The best results are obtained by potentials referred as Cooper and Potashnikov potentials. The first one reproduces more accurately recommendations for the thermodynamics and mechanical properties exhibiting ductile-like behaviour during crack propagation, while the second one gives brittle behaviour at low temperature.

On the origin of amplitude reduction mechanism in tapping mode atomic force microscopy

NASA Astrophysics Data System (ADS)

Keyvani, Aliasghar; Sadeghian, Hamed; Goosen, Hans; van Keulen, Fred

2018-04-01

The origin of amplitude reduction in Tapping Mode Atomic Force Microscopy (TM-AFM) is typically attributed to the shift in resonance frequency of the cantilever due to the nonlinear tip-sample interactions. In this paper, we present a different insight into the same problem which, besides explaining the amplitude reduction mechanism, provides a simple reasoning for the relationship between tip-sample interactions and operation parameters (amplitude and frequency). The proposed formulation, which attributes the amplitude reduction to an interference between the tip-sample and dither force, only deals with the linear part of the system; however, it fully agrees with experimental results and numerical solutions of the full nonlinear model of TM-AFM.

Hunger and Satiety Mechanisms and Their Potential Exploitation in the Regulation of Food Intake.

PubMed

Amin, Tehmina; Mercer, Julian G

2016-03-01

Effective strategies to combat recent rises in obesity levels are limited. The accumulation of excess body fat results when energy intake exceeds that expended. Energy balance is controlled by hypothalamic responses, but these can be overridden by hedonic/reward brain systems. This override, combined with unprecedented availability of cheap, energy-dense, palatable foods, may partly explain the increase in overweight and obesity. The complexity of the processes that regulate feeding behaviour has driven the need for further fundamental research. Full4Health is an EU-funded project conceived to advance our understanding of hunger and satiety mechanisms. Food intake has an impact on and is also affected by the gut-brain signalling which controls hunger and appetite. This review describes selected recent research from Full4Health and how new mechanistic findings could be exploited to adapt and control our physiological responses to food, potentially providing an alternative solution to addressing the global problems related to positive energy balance.

Solute Transfer in Osmotic Dehydration of Vegetable Foods: A Review.

PubMed

Muñiz-Becerá, Sahylin; Méndez-Lagunas, Lilia L; Rodríguez-Ramírez, Juan

2017-10-01

While various mechanisms have been proposed for the water transfer during osmotic dehydration (OD), little progress has been made to understand the mechanisms of solute transfer during osmotic dehydration. The transfer of solutes has been often described only by the diffusion mechanism; however, numerous evidences suggest the participation of a variety of mechanisms. This review deals with the main issues of solute transfer in the OD of vegetables. In this context, several studies suggest that during OD of fruits and vegetables, the migration of solutes is not influenced by diffusion. Thus, new theories that may explain the solute transport are analyzed, considering the influence of the plant microstructure and its interaction with the physicochemical properties of osmotic liquid media. In particular, the surface adhesion phenomenon is analyzed and discussed, as a possible mechanism present during the transfer of solutes in OD. © 2017 Institute of Food Technologists®.

Departure solutions of the unsteady thin-layer and full Navier-Stokes equations solved using streamline curvature based iteration techniques

NASA Technical Reports Server (NTRS)

Barnett, M.; Turner, D.; Rothmayer, A. P.

1992-01-01

The development of a thorough understanding of the mechanisms for vortex eruptions from viscous layers, which are believed to be associated with phenomena such as dynamic stall onset and transition, is crucial if accurate models of such phenomena are to be formulated. The development of such models may, in turn, allow for the possibility that such effects could be accounted for during the design of various aerodynamic devices such as wings, helicopter rotors, and turbomachinery blading and thus lead to designs which are stall free or stall resistant and which have better stall-recovery properties. The present investigation is being conducted as part of an effort to develop analytical and numerical tools which can be used to help improve our understanding of the vortex-eruption mechanism at high Reynolds numbers. The addition of the normal-momentum equation to the classical unsteady boundary-layer equations is crucial according to recent asymptotic analyses of the vortex-eruption problem and is a key feature of the analyses being developed by the present authors. The purpose of this paper is as follows: to describe departure solution behavior observed when using unsteady, streamline-curvature based solution procedures in which nontrivial transverse pressure gradient effects are included; and to show that special treatment of the time-derivative of the normal velocity is needed to eliminate the ill-posed solution behavior, which is observed when small spatial and temporal step sizes are used.

On the mechanical theory for biological pattern formation

NASA Astrophysics Data System (ADS)

Bentil, D. E.; Murray, J. D.

1993-02-01

We investigate the pattern-forming potential of mechanical models in embryology proposed by Oster, Murray and their coworkers. We show that the presence of source terms in the tissue extracellular matrix and cell density equations give rise to spatio-temporal oscillations. An extension of one such model to include ‘biologically realistic long range effects induces the formation of stationary spatial patterns. Previous attempts to solve the full system were in one dimension only. We obtain solutions in one dimension and extend our simulations to two dimensions. We show that a single mechanical model alone is capable of generating complex but regular spatial patterns rather than the requirement of model interaction as suggested by Nagorcka et al. and Shaw and Murray. We discuss some biological applications of the models among which are would healing and formation of dermatoglyphic (fingerprint) patterns.

Critical evaluation of Jet-A spray combustion using propane chemical kinetics in gas turbine combustion simulated by KIVA-2

NASA Technical Reports Server (NTRS)

Nguyen, H. L.; Ying, S.-J.

1990-01-01

Jet-A spray combustion has been evaluated in gas turbine combustion with the use of propane chemical kinetics as the first approximation for the chemical reactions. Here, the numerical solutions are obtained by using the KIVA-2 computer code. The KIVA-2 code is the most developed of the available multidimensional combustion computer programs for application of the in-cylinder combustion dynamics of internal combustion engines. The released version of KIVA-2 assumes that 12 chemical species are present; the code uses an Arrhenius kinetic-controlled combustion model governed by a four-step global chemical reaction and six equilibrium reactions. Researchers efforts involve the addition of Jet-A thermophysical properties and the implementation of detailed reaction mechanisms for propane oxidation. Three different detailed reaction mechanism models are considered. The first model consists of 131 reactions and 45 species. This is considered as the full mechanism which is developed through the study of chemical kinetics of propane combustion in an enclosed chamber. The full mechanism is evaluated by comparing calculated ignition delay times with available shock tube data. However, these detailed reactions occupy too much computer memory and CPU time for the computation. Therefore, it only serves as a benchmark case by which to evaluate other simplified models. Two possible simplified models were tested in the existing computer code KIVA-2 for the same conditions as used with the full mechanism. One model is obtained through a sensitivity analysis using LSENS, the general kinetics and sensitivity analysis program code of D. A. Bittker and K. Radhakrishnan. This model consists of 45 chemical reactions and 27 species. The other model is based on the work published by C. K. Westbrook and F. L. Dryer.

Statistical thermodynamics unveils the dissolution mechanism of cellobiose.

PubMed

Nicol, Thomas W J; Isobe, Noriyuki; Clark, James H; Shimizu, Seishi

2017-08-30

In the study of the cellulose dissolution mechanism opinion is still divided. Here, the solution interaction components of the most prominent hypotheses for the driving force of cellulose dissolution were evaluated quantitatively. Combining a rigorous statistical thermodynamic theory and cellobiose solubility data in the presence of chloride salts, whose cations progress in the Hofmeister series (KCl, NaCl, LiCl and ZnCl 2 ), we have shown that cellobiose solubilization is driven by the preferential accumulation of salts around the solutes which is stronger than cellobiose hydration. Yet contrary to the classical chaotropy hypothesis, increasing salt concentration leads to cellobiose dehydration in the presence of the strongest solubilizer ZnCl 2 . However, thanks to cellobiose dehydration, cellobiose-salt interaction still remains preferential despite weakening salt accumulation. Based on such insights, the previous hypotheses based on hydrophobicity and polymer charging have also been evaluated quantitatively. Thus, our present study successfully paved a way towards identifying the basic driving forces for cellulose solubilization in a quantitative manner for the first time. When combined with unit additivity methods this quantitative information could lead to a full understanding of cellulose solubility.

Rapid microfluidic mixing and liquid jets for studying biomolecular chemical dynamics

NASA Astrophysics Data System (ADS)

Langley, Daniel; Abbey, Brian

2018-01-01

X-ray Free-Electron Lasers (XFELs) offer a unique opportunity to study the structural dynamics of proteins on a femtosecond time-scale. To realize the full potential of XFEL sources for studying time-resolved biomolecular processes however, requires the optimization and development of devices that can both act as a trigger and a delivery mechanism for the system of interest. Here we present numerical simulations and actual devices exploring the conditions required for the development of successful mixing and injection devices for tracking the molecular dynamics of proteins in solution on micro to nanosecond timescales using XFELs. The mechanism for combining reagents employs a threefold combination of pico-liter volumes, lamination and serpentine mixing. Focusing and delivering the sample in solution is achieved using the Gas Dynamic Virtual Nozzle (GDVN), which was specifically developed to produce a micrometer diameter, in-vacuum liquid jet. We explore the influence of parameters such as flow rate and gas pressure on the mixing time and jet stability, and explore the formation of rapid homogeneously mixed jets for `mix-and-inject' liquid scattering experiments at Synchrotron and XFEL facilities.

Relaxation times and modes of disturbed aggregate distribution in micellar solutions with fusion and fission of micelles

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

Zakharov, Anatoly I.; Adzhemyan, Loran Ts.; Shchekin, Alexander K., E-mail: akshch@list.ru

2015-09-28

We have performed direct numerical calculations of the kinetics of relaxation in the system of surfactant spherical micelles under joint action of the molecular mechanism with capture and emission of individual surfactant molecules by molecular aggregates and the mechanism of fusion and fission of the aggregates. As a basis, we have taken the difference equations of aggregation and fragmentation in the form of the generalized kinetic Smoluchowski equations for aggregate concentrations. The calculations have been made with using the droplet model of molecular surfactant aggregates and two modified Smoluchowski models for the coefficients of aggregate-monomer and aggregate-aggregate fusions which takemore » into account the effects of the aggregate size and presence of hydrophobic spots on the aggregate surface. A full set of relaxation times and corresponding relaxation modes for nonequilibrium aggregate distribution in the aggregation number has been found. The dependencies of these relaxation times and modes on the total concentration of surfactant in the solution and the special parameter controlling the probability of fusion in collisions of micelles with other micelles have been studied.« less

Large Marks-decahedral Pd nanoparticles synthesized by a modified hydrothermal method using a homogeneous reactor

NASA Astrophysics Data System (ADS)

Zhao, Haiqiang; Qi, Weihong; Ji, Wenhai; Wang, Tianran; Peng, Hongcheng; Wang, Qi; Jia, Yanlin; He, Jieting

2017-05-01

Fivefold symmetry appears only in small particles and quasicrystals because internal stress in the particles increases with the particle size. However, a typical Marks decahedron with five re-entrant grooves located at the ends of the twin boundaries can further reduce the strain energy. During hydrothermal synthesis, it is difficult to stir the reaction solution contained in a digestion high-pressure tank because of the relatively small size and high-temperature and high-pressure sealed environment. In this work, we optimized a hydrothermal reaction system by replacing the conventional drying oven with a homogeneous reactor to shift the original static reaction solution into a full mixing state. Large Marks-decahedral Pd nanoparticles ( 90 nm) have been successfully synthesized in the optimized hydrothermal synthesis system. Additionally, in the products, round Marks-decahedral Pd particles were also found for the first time. While it remains a challenge to understand the growth mechanism of the fivefold twinned structure, we proposed a plausible growth-mediated mechanism for Marks-decahedral Pd nanoparticles based on observations of the synthesis process.

An Improved Method for Seismic Event Depth and Moment Tensor Determination: CTBT Related Application

NASA Astrophysics Data System (ADS)

Stachnik, J.; Rozhkov, M.; Baker, B.

2016-12-01

According to the Protocol to CTBT, International Data Center is required to conduct expert technical analysis and special studies to improve event parameters and assist State Parties in identifying the source of specific event. Determination of seismic event source mechanism and its depth is a part of these tasks. It is typically done through a strategic linearized inversion of the waveforms for a complete or subset of source parameters, or similarly defined grid search through precomputed Greens Functions created for particular source models. We show preliminary results using the latter approach from an improved software design and applied on a moderately powered computer. In this development we tried to be compliant with different modes of CTBT monitoring regime and cover wide range of source-receiver distances (regional to teleseismic), resolve shallow source depths, provide full moment tensor solution based on body and surface waves recordings, be fast to satisfy both on-demand studies and automatic processing and properly incorporate observed waveforms and any uncertainties a priori as well as accurately estimate posteriori uncertainties. Implemented HDF5 based Green's Functions pre-packaging allows much greater flexibility in utilizing different software packages and methods for computation. Further additions will have the rapid use of Instaseis/AXISEM full waveform synthetics added to a pre-computed GF archive. Along with traditional post processing analysis of waveform misfits through several objective functions and variance reduction, we follow a probabilistic approach to assess the robustness of moment tensor solution. In a course of this project full moment tensor and depth estimates are determined for DPRK 2009, 2013 and 2016 events and shallow earthquakes using a new implementation of waveform fitting of teleseismic P waves. A full grid search over the entire moment tensor space is used to appropriately sample all possible solutions. A recent method by Tape & Tape (2012) to discretize the complete moment tensor space from a geometric perspective is used. Moment tensors for DPRK events show isotropic percentages greater than 50%. Depth estimates for the DPRK events range from 1.0-1.4 km. Probabilistic uncertainty estimates on the moment tensor parameters provide robustness to solution.

Towards an Automated Full-Turbofan Engine Numerical Simulation

NASA Technical Reports Server (NTRS)

Reed, John A.; Turner, Mark G.; Norris, Andrew; Veres, Joseph P.

2003-01-01

The objective of this study was to demonstrate the high-fidelity numerical simulation of a modern high-bypass turbofan engine. The simulation utilizes the Numerical Propulsion System Simulation (NPSS) thermodynamic cycle modeling system coupled to a high-fidelity full-engine model represented by a set of coupled three-dimensional computational fluid dynamic (CFD) component models. Boundary conditions from the balanced, steady-state cycle model are used to define component boundary conditions in the full-engine model. Operating characteristics of the three-dimensional component models are integrated into the cycle model via partial performance maps generated automatically from the CFD flow solutions using one-dimensional meanline turbomachinery programs. This paper reports on the progress made towards the full-engine simulation of the GE90-94B engine, highlighting the generation of the high-pressure compressor partial performance map. The ongoing work will provide a system to evaluate the steady and unsteady aerodynamic and mechanical interactions between engine components at design and off-design operating conditions.

Full Gradient Solution to Adaptive Hybrid Control

NASA Technical Reports Server (NTRS)

Bean, Jacob; Schiller, Noah H.; Fuller, Chris

2017-01-01

This paper focuses on the adaptation mechanisms in adaptive hybrid controllers. Most adaptive hybrid controllers update two filters individually according to the filtered reference least mean squares (FxLMS) algorithm. Because this algorithm was derived for feedforward control, it does not take into account the presence of a feedback loop in the gradient calculation. This paper provides a derivation of the proper weight vector gradient for hybrid (or feedback) controllers that takes into account the presence of feedback. In this formulation, a single weight vector is updated rather than two individually. An internal model structure is assumed for the feedback part of the controller. The full gradient is equivalent to that used in the standard FxLMS algorithm with the addition of a recursive term that is a function of the modeling error. Some simulations are provided to highlight the advantages of using the full gradient in the weight vector update rather than the approximation.

Full Gradient Solution to Adaptive Hybrid Control

NASA Technical Reports Server (NTRS)

Bean, Jacob; Schiller, Noah H.; Fuller, Chris

2016-01-01

This paper focuses on the adaptation mechanisms in adaptive hybrid controllers. Most adaptive hybrid controllers update two filters individually according to the filtered-reference least mean squares (FxLMS) algorithm. Because this algorithm was derived for feedforward control, it does not take into account the presence of a feedback loop in the gradient calculation. This paper provides a derivation of the proper weight vector gradient for hybrid (or feedback) controllers that takes into account the presence of feedback. In this formulation, a single weight vector is updated rather than two individually. An internal model structure is assumed for the feedback part of the controller. The full gradient is equivalent to that used in the standard FxLMS algorithm with the addition of a recursive term that is a function of the modeling error. Some simulations are provided to highlight the advantages of using the full gradient in the weight vector update rather than the approximation.

Weakly-agglomerated nanocrystalline (ZrO 2) 0.9(Yb 2O 3) 0.1 powders hydrothermally synthesized at low temperature

NASA Astrophysics Data System (ADS)

Dell'Agli, Gianfranco; Mascolo, Giuseppe; Mascolo, Maria Cristina; Pagliuca, Concetta

2006-09-01

Nanocrystalline ytterbia (10 mol%)-doped cubic zirconia powders were synthesized by hydrothermal treatment of either an amorphous co-precipitate of hydrated ytterbia-zirconia or of zirconia xerogel in mixture with crystalline Yb 2O 3. The treatments were performed at 110 °C in the presence of diluted (0.2 M) or concentrated (2.0 M) solution of (K 2CO 3 + KOH) mineralizer and for different reaction times. The reaction times for the full crystallization of cubic-YbSZ-based products were determined for both the employed precursors and for each mineralizer solution. The various fully crystallized products were characterized in their degree of agglomeration and sintered at 1500 °C for 2 h. The best performance on sintering was achieved with the less agglomerated powder synthesized from the mechanical mixture and in the presence of the diluted solution of the mineralizer. The resulting density was the highest achieved with materials having the same composition.

Real-time high-resolution X-ray imaging and nuclear magnetic resonance study of the hydration of pure and Na-doped C3A in the presence of sulfates

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

Kirchheim,, A. P.; Dal Molin, D.C.; Emwas, Abdul-Hamid

2010-12-01

This study details the differences in real-time hydration between pure tricalcium aluminate (cubic C{sub 3}A or 3CaO {center_dot} Al{sub 2}O{sub 3}) and Na-doped tricalcium aluminate (orthorhombic C{sub 3}A or Na{sub 2}Ca{sub 8}Al{sub 6}O{sub 18}), in aqueous solutions containing sulfate ions. Pure phases were synthesized in the laboratory to develop an independent benchmark for the reactions, meaning that their reactions during hydration in a simulated early age cement pore solution (saturated with respect to gypsum and lime) were able to be isolated. Because the rate of this reaction is extremely rapid, most microscopy methods are not adequate to study the earlymore » phases of the reactions in the early stages. Here, a high-resolution full-field soft X-ray imaging technique operating in the X-ray water window, combined with solution analysis by {sup 27}Al nuclear magnetic resonance (NMR) spectroscopy, was used to capture information regarding the mechanism of C{sub 3}A hydration during the early stages. There are differences in the hydration mechanism between the two types of C{sub 3}A, which are also dependent on the concentration of sulfate ions in the solution. The reactions with cubic C{sub 3}A (pure) seem to be more influenced by higher concentrations of sulfate ions, forming smaller ettringite needles at a slower pace than the orthorhombic C{sub 3}A (Na-doped) sample. The rate of release of aluminate species into the solution phase is also accelerated by Na doping.« less

Moment Inversion of the DPRK Nuclear Tests Using Finite-Difference Three-dimensional Strain Green's Tensors

NASA Astrophysics Data System (ADS)

Bao, X.; Shen, Y.; Wang, N.

2017-12-01

Accurate estimation of the source moment is important for discriminating underground explosions from earthquakes and other seismic sources. In this study, we invert for the full moment tensors of the recent seismic events (since 2016) at the Democratic People's Republic of Korea (PRRK) Punggye-ri test site. We use waveform data from broadband seismic stations located in China, Korea, and Japan in the inversion. Using a non-staggered-grid, finite-difference algorithm, we calculate the strain Green's tensors (SGT) based on one-dimensional (1D) and three-dimensional (3D) Earth models. Taking advantage of the source-receiver reciprocity, a SGT database pre-calculated and stored for the Punggye-ri test site is used in inversion for the source mechanism of each event. With the source locations estimated from cross-correlation using regional Pn and Pn-coda waveforms, we obtain the optimal source mechanism that best fits synthetics to the observed waveforms of both body and surface waves. The moment solutions of the first three events (2016-01-06, 2016-09-09, and 2017-09-03) show dominant isotropic components, as expected from explosions, though there are also notable non-isotropic components. The last event ( 8 minutes after the mb6.3 explosion in 2017) contained mainly implosive component, suggesting a collapse following the explosion. The solutions from the 3D model can better fit observed waveforms than the corresponding solutions from the 1D model. The uncertainty in the resulting moment solution is influenced by heterogeneities not resolved by the Earth model according to the waveform misfit. Using the moment solutions, we predict the peak ground acceleration at the Punggye-ri test site and compare the prediction with corresponding InSAR and other satellite images.

Improved QM Methods and Their Application in QM/MM Studies of Enzymatic Reactions

NASA Astrophysics Data System (ADS)

Jorgensen, William L.

2007-03-01

Quantum mechanics (QM) and Monte Carlo statistical mechanics (MC) simulations have been used by us since the early 1980s to study reaction mechanisms and the origin of solvent effects on reaction rates. A goal was always to perform the QM and MC/MM calculations simultaneously in order to obtain free-energy surfaces in solution with no geometrical restrictions. This was achieved by 2002 and complete free-energy profiles and surfaces with full sampling of solute and solvent coordinates can now be obtained through one job submission using BOSS [JCC 2005, 26, 1689]. Speed and accuracy demands also led to development of the improved semiempirical QM method, PDDG-PM3 [JCC 1601 (2002); JCTC 817 (2005)]. The combined PDDG-PM3/MC/FEP methodology has provided excellent results for free energies of activation for many reactions in numerous solvents. Recent examples include Cope, Kemp and E1cb eliminations [JACS 8829 (2005), 6141 (2006); JOC 4896 (2006)], as well as enzymatic reactions catalyzed by the putative Diels-Alderase, macrophomate synthase, and fatty-acid amide hydrolase [JACS 3577 (2005); JACS (2006)]. The presentation will focus on the accuracy that is currently achievable in such QM/MM studies and the accuracy of the underlying QM methodology including extensive comparisons of results from PDDG-PM3 and ab initio DFT methods.

SCARLET I: Mechanization solutions for deployable concentrator optics integrated with rigid array technology

NASA Technical Reports Server (NTRS)

Wachholz, James J.; Murphy, David M.

1996-01-01

The SCARLET I (Solar Concentrator Army with Refractive Linear Element Technology) solar array wing was designed and built to demonstrate, in flight, the feasibility of integrating deployable concentrator optics within the design envelope of typical rigid array technology. Innovative mechanism designs were used throughout the array, and a full series of qualification tests were successfully performed in anticipation of a flight on the Multiple Experiment Transporter to Earth Orbit and Return (METEOR) spacecraft. Even though the Conestoga launch vehicle was unable to place the spacecraft in orbit, the program effort was successful in achieving the milestones of analytical and design development functional validation, and flight qualification, thus leading to a future flight evaluation for the SCARLET technology.

SCARLET I: Mechanization solutions for deployable concentrator optics integrated with rigid array technology

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

Wachholz, J.J.; Murphy, D.M.

1996-05-01

The SCARLET I (Solar Concentrator Army with Refractive Linear Element Technology) solar array wing was designed and built to demonstrate, in flight, the feasibility of integrating deployable concentrator optics within the design envelope of typical rigid array technology. Innovative mechanism designs were used throughout the array, and a full series of qualification tests were successfully performed in anticipation of a flight on the Multiple Experiment Transporter to Earth Orbit and Return (METEOR) spacecraft. Even though the Conestoga launch vehicle was unable to place the spacecraft in orbit, the program effort was successful in achieving the milestones of analytical and designmore » development functional validation, and flight qualification, thus leading to a future flight evaluation for the SCARLET technology.« less

A systemic analysis of cheating in an undergraduate engineering mechanics course.

PubMed

Bertram Gallant, Tricia; Van Den Einde, Lelli; Ouellette, Scott; Lee, Sam

2014-03-01

Cheating in the undergraduate classroom is not a new problem, and it is recognized as one that is endemic to the education system. This paper examines the highly normative behavior of using unauthorized assistance (e.g., a solutions manual or a friend) on an individual assignment within the context of an upper division undergraduate course in engineering mechanics. The findings indicate that there are varying levels of accepting responsibility among the students (from denial to tempered to full) and that acceptance of responsibility can lead to identification of learning and necessary behavioral changes. The findings have implications for institutions and engineering faculty, in particular the need for consistent academic integrity education and the teaching of professional integrity and ethics.

On a full Bayesian inference for force reconstruction problems

NASA Astrophysics Data System (ADS)

Aucejo, M.; De Smet, O.

2018-05-01

In a previous paper, the authors introduced a flexible methodology for reconstructing mechanical sources in the frequency domain from prior local information on both their nature and location over a linear and time invariant structure. The proposed approach was derived from Bayesian statistics, because of its ability in mathematically accounting for experimenter's prior knowledge. However, since only the Maximum a Posteriori estimate was computed, the posterior uncertainty about the regularized solution given the measured vibration field, the mechanical model and the regularization parameter was not assessed. To answer this legitimate question, this paper fully exploits the Bayesian framework to provide, from a Markov Chain Monte Carlo algorithm, credible intervals and other statistical measures (mean, median, mode) for all the parameters of the force reconstruction problem.

Elastic-Plastic J-Integral Solutions or Surface Cracks in Tension Using an Interpolation Methodology. Appendix C -- Finite Element Models Solution Database File, Appendix D -- Benchmark Finite Element Models Solution Database File

NASA Technical Reports Server (NTRS)

Allen, Phillip A.; Wells, Douglas N.

2013-01-01

No closed form solutions exist for the elastic-plastic J-integral for surface cracks due to the nonlinear, three-dimensional nature of the problem. Traditionally, each surface crack must be analyzed with a unique and time-consuming nonlinear finite element analysis. To overcome this shortcoming, the authors have developed and analyzed an array of 600 3D nonlinear finite element models for surface cracks in flat plates under tension loading. The solution space covers a wide range of crack shapes and depths (shape: 0.2 less than or equal to a/c less than or equal to 1, depth: 0.2 less than or equal to a/B less than or equal to 0.8) and material flow properties (elastic modulus-to-yield ratio: 100 less than or equal to E/ys less than or equal to 1,000, and hardening: 3 less than or equal to n less than or equal to 20). The authors have developed a methodology for interpolating between the goemetric and material property variables that allows the user to reliably evaluate the full elastic-plastic J-integral and force versus crack mouth opening displacement solution; thus, a solution can be obtained very rapidly by users without elastic-plastic fracture mechanics modeling experience. Complete solutions for the 600 models and 25 additional benchmark models are provided in tabular format.

Volunteering as Red Queen Mechanism for Cooperation in Public Goods Games

NASA Astrophysics Data System (ADS)

Hauert, Christoph; De Monte, Silvia; Hofbauer, Josef; Sigmund, Karl

2002-05-01

The evolution of cooperation among nonrelated individuals is one of the fundamental problems in biology and social sciences. Reciprocal altruism fails to provide a solution if interactions are not repeated often enough or groups are too large. Punishment and reward can be very effective but require that defectors can be traced and identified. Here we present a simple but effective mechanism operating under full anonymity. Optional participation can foil exploiters and overcome the social dilemma. In voluntary public goods interactions, cooperators and defectors will coexist. We show that this result holds under very diverse assumptions on population structure and adaptation mechanisms, leading usually not to an equilibrium but to an unending cycle of adjustments (a Red Queen type of evolution). Thus, voluntary participation offers an escape hatch out of some social traps. Cooperation can subsist in sizable groups even if interactions are not repeated, defectors remain anonymous, players have no memory, and assortment is purely random.

Analytic saddlepoint approximation for ionization energy loss distributions

DOE PAGES

Sjue, Sky K. L.; George, Jr., Richard Neal; Mathews, David Gregory

2017-07-27

Here, we present a saddlepoint approximation for ionization energy loss distributions, valid for arbitrary relativistic velocities of the incident particle 0 < v/c < 1, provided that ionizing collisions are still the dominant energy loss mechanism. We derive a closed form solution closely related to Moyal’s distribution. This distribution is intended for use in simulations with relatively low computational overhead. The approximation generally reproduces the Vavilov most probable energy loss and full width at half maximum to better than 1% and 10%, respectively, with significantly better agreement as Vavilov’s κ approaches 1.

Analytic saddlepoint approximation for ionization energy loss distributions

NASA Astrophysics Data System (ADS)

Sjue, S. K. L.; George, R. N.; Mathews, D. G.

2017-09-01

We present a saddlepoint approximation for ionization energy loss distributions, valid for arbitrary relativistic velocities of the incident particle 0 < v / c < 1 , provided that ionizing collisions are still the dominant energy loss mechanism. We derive a closed form solution closely related to Moyal's distribution. This distribution is intended for use in simulations with relatively low computational overhead. The approximation generally reproduces the Vavilov most probable energy loss and full width at half maximum to better than 1% and 10%, respectively, with significantly better agreement as Vavilov's κ approaches 1.

Analytic saddlepoint approximation for ionization energy loss distributions

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

Sjue, Sky K. L.; George, Jr., Richard Neal; Mathews, David Gregory

Here, we present a saddlepoint approximation for ionization energy loss distributions, valid for arbitrary relativistic velocities of the incident particle 0 < v/c < 1, provided that ionizing collisions are still the dominant energy loss mechanism. We derive a closed form solution closely related to Moyal’s distribution. This distribution is intended for use in simulations with relatively low computational overhead. The approximation generally reproduces the Vavilov most probable energy loss and full width at half maximum to better than 1% and 10%, respectively, with significantly better agreement as Vavilov’s κ approaches 1.

The Staphylococcus aureus extracellular adherence protein (Eap) adopts an elongated but structured conformation in solution.

PubMed

Hammel, Michal; Nemecek, Daniel; Keightley, J Andrew; Thomas, George J; Geisbrecht, Brian V

2007-12-01

The extracellular adherence protein (Eap) of Staphylococcus aureus participates in a wide range of protein-protein interactions that facilitate the initiation and dissemination of Staphylococcal disease. In this report, we describe the use of a multidisciplinary approach to characterize the solution structure of full-length Eap. In contrast to previous reports suggesting that a six-domain isoform of Eap undergoes multimerization, sedimentation equilibrium analytical ultracentrifugation data revealed that a four-domain isoform of Eap is a monomer in solution. In vitro proteolysis and solution small angle X-ray scattering studies both indicate that Eap adopts an extended conformation in solution, where the linkers connecting sequential EAP modules are solvent exposed. Construction of a low-resolution model of full-length Eap using a combination of ab initio deconvolution of the SAXS data and rigid body modeling of the EAP domain crystal structure suggests that full-length Eap may present several unique concave surfaces capable of participating in ligand binding. These results also raise the possibility that such surfaces may be held together by additional interactions between adjacent EAP modules. This hypothesis is supported by a comparative Raman spectroscopic analysis of full-length Eap and a stoichiometric solution of the individual EAP modules, which indicates the presence of additional secondary structure and a greater extent of hydrogen/deuterium exchange protection in full-length Eap. Our results provide the first insight into the solution structure of full-length Eap and an experimental basis for interpreting the EAP domain crystal structures within the context of the full-length molecule. They also lay a foundation for future studies into the structural and molecular bases of Eap-mediated protein-protein interactions with its many ligands.

The Staphylococcus aureus extracellular adherence protein (Eap) adopts an elongated but structured conformation in solution

PubMed Central

Hammel, Michal; Němeček, Daniel; Keightley, J. Andrew; Thomas, George J.; Geisbrecht, Brian V.

2007-01-01

The extracellular adherence protein (Eap) of Staphylococcus aureus participates in a wide range of protein–protein interactions that facilitate the initiation and dissemination of Staphylococcal disease. In this report, we describe the use of a multidisciplinary approach to characterize the solution structure of full-length Eap. In contrast to previous reports suggesting that a six-domain isoform of Eap undergoes multimerization, sedimentation equilibrium analytical ultracentrifugation data revealed that a four-domain isoform of Eap is a monomer in solution. In vitro proteolysis and solution small angle X-ray scattering studies both indicate that Eap adopts an extended conformation in solution, where the linkers connecting sequential EAP modules are solvent exposed. Construction of a low-resolution model of full-length Eap using a combination of ab initio deconvolution of the SAXS data and rigid body modeling of the EAP domain crystal structure suggests that full-length Eap may present several unique concave surfaces capable of participating in ligand binding. These results also raise the possibility that such surfaces may be held together by additional interactions between adjacent EAP modules. This hypothesis is supported by a comparative Raman spectroscopic analysis of full-length Eap and a stoichiometric solution of the individual EAP modules, which indicates the presence of additional secondary structure and a greater extent of hydrogen/deuterium exchange protection in full-length Eap. Our results provide the first insight into the solution structure of full-length Eap and an experimental basis for interpreting the EAP domain crystal structures within the context of the full-length molecule. They also lay a foundation for future studies into the structural and molecular bases of Eap-mediated protein–protein interactions with its many ligands. PMID:18029416

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis.

PubMed

Mao, Yuezhi; Shao, Yihan; Dziedzic, Jacek; Skylaris, Chris-Kriton; Head-Gordon, Teresa; Head-Gordon, Martin

2017-05-09

The importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized with respect to both the QM electronic density and the MM induced dipoles. This QM/AMOEBA model is implemented through the Q-Chem/LibEFP code interface and then applied to the evaluation of solute-solvent interaction energies for various systems ranging from the water dimer to neutral and ionic solutes (NH 3 , NH 4 + , CN - ) surrounded by increasing numbers of water molecules (up to 100). In order to analyze the resulting interaction energies, we also utilize an energy decomposition analysis (EDA) scheme which identifies contributions from permanent electrostatics, polarization, and van der Waals (vdW) interaction for the interaction between the QM solute and the solvent molecules described by AMOEBA. This facilitates a component-wise comparison against full QM calculations where the corresponding energy components are obtained via a modified version of the absolutely localized molecular orbitals (ALMO)-EDA. The results show that the present QM/AMOEBA model can yield reasonable solute-solvent interaction energies for neutral and cationic species, while further scrutiny reveals that this accuracy highly relies on the delicate balance between insufficiently favorable permanent electrostatics and softened vdW interaction. For anionic solutes where the charge penetration effect becomes more pronounced, the QM/MM interface turns out to be unbalanced. These results are consistent with and further elucidate our findings in a previous study using a slightly different QM/AMOEBA model ( Dziedzic et al. J. Chem. Phys. 2016 , 145 , 124106 ). The implications of these results for further refinement of this model are also discussed.

Full Moment Tensor Analysis Using First Motion Data at The Geysers Geothermal Field

NASA Astrophysics Data System (ADS)

Boyd, O.; Dreger, D. S.; Lai, V. H.; Gritto, R.

2012-12-01

Seismicity associated with geothermal energy production at The Geysers Geothermal Field in northern California has been increasing during the last forty years. We investigate source models of over fifty earthquakes with magnitudes ranging from Mw 3.5 up to Mw 4.5. We invert three-component, complete waveform data from broadband stations of the Berkeley Digital Seismic Network, the Northern California Seismic Network and the USA Array deployment (2005-2007) for the complete, six-element moment tensor. Some solutions are double-couple while others have substantial non-double-couple components. To assess the stability and significance of non-double-couple components, we use a suite of diagnostic tools including the F-test, Jackknife test, bootstrap and network sensitivity solution (NSS). The full moment tensor solutions of the studied events tend to plot in the upper half of the Hudson source type diagram where the fundamental source types include +CLVD, +LVD, tensile-crack, DC and explosion. Using the F-test to compare the goodness-of-fit values between the full and deviatoric moment tensor solutions, most of the full moment tensor solutions do not show a statistically significant improvement in fit over the deviatoric solutions. Because a small isotropic component may not significantly improve the fit, we include first motion polarity data to better constrain the full moment tensor solutions.

Elastic-Plastic J-Integral Solutions or Surface Cracks in Tension Using an Interpolation Methodology

NASA Technical Reports Server (NTRS)

Allen, P. A.; Wells, D. N.

2013-01-01

No closed form solutions exist for the elastic-plastic J-integral for surface cracks due to the nonlinear, three-dimensional nature of the problem. Traditionally, each surface crack must be analyzed with a unique and time-consuming nonlinear finite element analysis. To overcome this shortcoming, the authors have developed and analyzed an array of 600 3D nonlinear finite element models for surface cracks in flat plates under tension loading. The solution space covers a wide range of crack shapes and depths (shape: 0.2 less than or equal to a/c less than or equal to 1, depth: 0.2 less than or equal to a/B less than or equal to 0.8) and material flow properties (elastic modulus-to-yield ratio: 100 less than or equal to E/ys less than or equal to 1,000, and hardening: 3 less than or equal to n less than or equal to 20). The authors have developed a methodology for interpolating between the goemetric and material property variables that allows the user to reliably evaluate the full elastic-plastic J-integral and force versus crack mouth opening displacement solution; thus, a solution can be obtained very rapidly by users without elastic-plastic fracture mechanics modeling experience. Complete solutions for the 600 models and 25 additional benchmark models are provided in tabular format.

Focal Mechanisms From Moment Tensor Solutions and First Motion Polarities of Shallow to Deep Local Earthquakes in Eastern Nepal and Southern Tibet

NASA Astrophysics Data System (ADS)

de La Torre, T. L.; Sheehan, A. F.; Monsalve, G.; Wu, F.

2004-12-01

We determined focal mechanisms using waveforms and first motion polarities from local earthquakes recorded during the Himalayan Nepal Tibet Seismic Experiment (HIMNT). The HIMNT experiment included the deployment of 28 broad band seismometers in eastern Nepal and southern Tibet from September 2001 to April 2003. Using a regional moment tensor method (Ammon and Randall, 2001) and first motion polarities for displaying double-couple focal mechanisms (Snokes, 2003), we analyzed the fault plane solutions at three distinct zones of seismicity. Characteristic focal mechanisms in seismically concentrated areas may indicate the presence of fault ramps or a decollement in the Himalayan collision zone. Previous studies of focal mechanisms on the Tibetan Plateau predominantly indicate east-west extension and shallow thrusting at the Himalayan collision zone for shallow to intermediate earthquakes (Ni and Barazangi, 1984; Molnar and Lyon-Caen, 1989; Randall et al., 1995) and east-west extension for intermediate to deep earthquakes (Zhu and Helmberger, 1996; Chen and Yang, 2004). The first zone in southeast Nepal between the Main Boundary and Main Frontal faults consist of earthquakes < Mw 4.0 at depths 40 - 60 km near the epicenter of the 1988 Udaypur earthquake, Mb 6.1, depth 57 km. The second zone north of the Main Central Thrust outcrop in eastern Nepal consists of 14 earthquakes 3.0 - 5.0 Mw at depths < 30 km that indicate north-south strike normal faulting and east-west strike thrust faulting. The third zone is an arc parallel to the Himalayas in southern Tibet and a cluster in northeast Nepal. This zone consists of 45 earthquakes < 4.0 Mw at depths > 50 km. Four earthquakes indicate northwest-southeast compression resulting in northeast strike strike-slip faulting while one earthquake in the northeast cluster indicates east-west compression at a source depth below the crust-mantle boundary. Focal mechanisms from full waveform moment tensor inversions are cross checked with first motion solutions for selected events. Source depths as determined from normalized error of the sum of the squared differences between the data and synthetic seismogram coincide with the source depths determined from the travel time residual inversion.

Moment Tensor Inversions of the M1.7+ Earthquakes in Basel. Switzerland Reveal Predominant Shear Dislocations

NASA Astrophysics Data System (ADS)

Guilhem, A.; Walter, F. T.

2013-12-01

We investigate moment tensor solutions of nearly 30 magnitude (M) 1.7+ earthquakes that occurred in Basel, Switzerland during and after the simulation of the geothermal enhanced system between December 2nd and 8th 2006. In 2009, Deichmann and Ernst determined the focal mechanisms for these events using P-wave first-motions. They found clear evidence for double-couple mechanisms with no indications for substantial volumetric changes. This differs from evidences of composite type ruptures (i.e., shearing with isotropic motion) observed in other geothermal environments. Here, we use a similar approach for the computation of the moment tensor inversions to the one used by Guilhem et al. (2012) for M3 earthquakes in Geysers. We use a dataset from strong-motion stations located within 7 km from the epicenters, with data filtered between 0.5 and 3 Hz and integrated twice to displacement. The waveforms are inverted for both deviatoric and full moment tensor solutions. In addition, we perform a network sensitivity test (NSS) by computing 100 million random moment tensors for each event thus testing the sensitivity of the moment tensor solutions. Finally, because the injection of fluids in the ground can promote crack growth generating seismic events, we also compute a crack + double-couple inversion (Minson et al., 2007) for each of the studied earthquakes between December 2006 and May 2007. From this extensive search we find that the results of our different techniques converge. Moment tensor solutions are very similar to the first-motion focal mechanisms of Deichmann and Ernst (2009) and accordingly do not exhibit dominant volumetric changes except for a subset of events, which we discuss in some detail. References: Deichmann, N. and Ernst, J. (2009), Swiss J. Geosc. Guilhem, A., Dreger, D.S., Hutchings, L. J., and Johnson, L. (2012), AGU Fall meeting Minson, S. E., Dreger, D. S., Bürgmann, R., Kanamori, H., Larson, K. M. (2007), J. Geophys. Res.

Multi-level Quantum Mechanics and Molecular Mechanics Study of Ring Opening Process of Guanine Damage by Hydroxyl Radical in Aqueous Solution.

PubMed

Liu, Peng; Wang, Qiong; Niu, Meixing; Wang, Dunyou

2017-08-10

Combining multi-level quantum mechanics theories and molecular mechanics with an explicit water model, we investigated the ring opening process of guanine damage by hydroxyl radical in aqueous solution. The detailed, atomic-level ring-opening mechanism along the reaction pathway was revealed in aqueous solution at the CCSD(T)/MM levels of theory. The potentials of mean force in aqueous solution were calculated at both the DFT/MM and CCSD(T)/MM levels of the theory. Our study found that the aqueous solution has a significant effect on this reaction in solution. In particular, by comparing the geometries of the stationary points between in gas phase and in aqueous solution, we found that the aqueous solution has a tremendous impact on the torsion angles much more than on the bond lengths and bending angles. Our calculated free-energy barrier height 31.6 kcal/mol at the CCSD(T)/MM level of theory agrees well with the one obtained based on gas-phase reaction profile and free energies of solvation. In addition, the reaction path in gas phase was also mapped using multi-level quantum mechanics theories, which shows a reaction barrier at 19.2 kcal/mol at the CCSD(T) level of theory, agreeing very well with a recent ab initio calculation result at 20.8 kcal/mol.

Hydrogen generation systems and methods utilizing sodium silicide and sodium silica gel materials

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

Wallace, Andrew P.; Melack, John M.; Lefenfeld, Michael

Systems, devices, and methods combine thermally stable reactant materials and aqueous solutions to generate hydrogen and a non-toxic liquid by-product. The reactant materials can sodium silicide or sodium silica gel. The hydrogen generation devices are used in fuels cells and other industrial applications. One system combines cooling, pumping, water storage, and other devices to sense and control reactions between reactant materials and aqueous solutions to generate hydrogen. Springs and other pressurization mechanisms pressurize and deliver an aqueous solution to the reaction. A check valve and other pressure regulation mechanisms regulate the pressure of the aqueous solution delivered to the reactantmore » fuel material in the reactor based upon characteristics of the pressurization mechanisms and can regulate the pressure of the delivered aqueous solution as a steady decay associated with the pressurization force. The pressure regulation mechanism can also prevent hydrogen gas from deflecting the pressure regulation mechanism.« less

Hydrogen generation systems and methods utilizing sodium silicide and sodium silica gel materials

DOEpatents

Wallace, Andrew P.; Melack, John M.; Lefenfeld, Michael

2015-08-11

Systems, devices, and methods combine thermally stable reactant materials and aqueous solutions to generate hydrogen and a non-toxic liquid by-product. The reactant materials can sodium silicide or sodium silica gel. The hydrogen generation devices are used in fuels cells and other industrial applications. One system combines cooling, pumping, water storage, and other devices to sense and control reactions between reactant materials and aqueous solutions to generate hydrogen. Springs and other pressurization mechanisms pressurize and deliver an aqueous solution to the reaction. A check valve and other pressure regulation mechanisms regulate the pressure of the aqueous solution delivered to the reactant fuel material in the reactor based upon characteristics of the pressurization mechanisms and can regulate the pressure of the delivered aqueous solution as a steady decay associated with the pressurization force. The pressure regulation mechanism can also prevent hydrogen gas from deflecting the pressure regulation mechanism.

A solution to Schroder's equation in several variables

DOE PAGES

Bridges, Robert A.

2016-03-04

For this paper, let φ be an analytic self-map of the n -ball, having 0 as the attracting fixed point and having full-rank near 0. We consider the generalized Schroder's equation, F °φ=φ'(0) kF with ka positive integer and prove there is always a solution F with linearly independent component functions, but that such an F cannot have full rank except possibly when k=1. Furthermore, when k=1 (Schroder's equation), necessary and sufficient conditions on φ are given to ensure F has full rank near 0 without the added assumption of diagonalizability as needed in the 2003 Cowen/MacCluer paper. In responsemore » to Enoch's 2007 paper, it is proven that any formal power series solution indeed represents an analytic function on the whole unit ball. Finally, how exactly resonance can lead to an obstruction of a full rank solution is discussed as well as some consequences of having solutions to Schroder's equation.« less

Assessing the Impact of Mechanical Damage on Full-Thickness Porcine and Human Skin Using an In Vitro Approach

PubMed Central

Builles, Nicolas; Frouin, Éric; Scott, Dan; Ramos, Jeanne; Marti-Mestres, Gilberte

2015-01-01

For most xenobiotics, the rates of percutaneous absorption are limited by diffusion through the horny layer of skin. However, percutaneous absorption of chemicals may seriously increase when the skin is damaged. The aim of this work was to develop an in vitro representative model of mechanically damaged skins. The epidermal barrier was examined following exposure to a razor, a rotating brush, and a microneedle system in comparison to tape-stripping which acted as a reference. Excised full-thickness skins were mounted on a diffusion chamber in order to evaluate the effect of injuries and to mimic physiological conditions. The transepidermal water loss (TEWL) was greatly increased when the barrier function was compromised. Measurements were made for all the damaged biopsies and observed histologically by microscopy. On human and porcine skins, the tape-stripping application (0 to 40 times) showed a proportional increase in TEWL which highlights the destruction of the stratum corneum. Similar results were obtained for all cosmetic instruments. This is reflected in our study by the nonsignificant difference of the mean TEWL scores between 30 strips and mechanical damage. For a specific appreciation, damaged skins were then selected to qualitatively evaluate the absorption of a chlorogenic acid solution using fluorescence microscopy. PMID:26247021

Nanoplasmonics: a frontier of photovoltaic solar cells

NASA Astrophysics Data System (ADS)

Gu, Min; Ouyang, Zi; Jia, Baohua; Stokes, Nicholas; Chen, Xi; Fahim, Narges; Li, Xiangping; Ventura, Michael James; Shi, Zhengrong

2012-12-01

Nanoplasmonics recently has emerged as a new frontier of photovoltaic research. Noble metal nanostructures that can concentrate and guide light have demonstrated great capability for dramatically improving the energy conversion efficiency of both laboratory and industrial solar cells, providing an innovative pathway potentially transforming the solar industry. However, to make the nanoplasmonic technology fully appreciated by the solar industry, key challenges need to be addressed; including the detrimental absorption of metals, broadband light trapping mechanisms, cost of plasmonic nanomaterials, simple and inexpensive fabrication and integration methods of the plasmonic nanostructures, which are scalable for full size manufacture. This article reviews the recent progress of plasmonic solar cells including the fundamental mechanisms, material fabrication, theoretical modelling and emerging directions with a distinct emphasis on solutions tackling the above-mentioned challenges for industrial relevant applications.

Simulation of mixing in the quick quench region of a rich burn-quick quench mix-lean burn combustor

NASA Technical Reports Server (NTRS)

Shih, Tom I.-P.; Nguyen, H. Lee; Howe, Gregory W.; Li, Z.

1991-01-01

A computer program was developed to study the mixing process in the quick quench region of a rich burn-quick quench mix-lean burn combustor. The computer program developed was based on the density-weighted, ensemble-averaged conservation equations of mass, momentum (full compressible Navier-Stokes), total energy, and species, closed by a k-epsilon turbulence model with wall functions. The combustion process was modeled by a two-step global reaction mechanism, and NO(x) formation was modeled by the Zeldovich mechanism. The formulation employed in the computer program and the essence of the numerical method of solution are described. Some results obtained for nonreacting and reacting flows with different main-flow to dilution-jet momentum flux ratios are also presented.

Solute transport across the articular surface of injured cartilage.

PubMed

Chin, Hooi Chuan; Moeini, Mohammad; Quinn, Thomas M

2013-07-15

Solute transport through extracellular matrix (ECM) is important to physiology and contrast agent-based clinical imaging of articular cartilage. Mechanical injury is likely to have important effects on solute transport since it involves alteration of ECM structure. Therefore it is of interest to characterize effects of mechanical injury on solute transport in cartilage. Using cartilage explants injured by an established mechanical compression protocol, effective partition coefficients and diffusivities of solutes for transport across the articular surface were measured. A range of fluorescent solutes (fluorescein isothiocyanate, 4 and 40kDa dextrans, insulin, and chondroitin sulfate) and an X-ray contrast agent (sodium iodide) were used. Mechanical injury was associated with a significant increase in effective diffusivity versus uninjured explants for all solutes studied. On the other hand, mechanical injury had no effects on effective partition coefficients for most solutes tested, except for 40kDa dextran and chondroitin sulfate where small but significant changes in effective partition coefficient were observed in injured explants. Findings highlight enhanced diffusive transport across the articular surface of injured cartilage, which may have important implications for injury and repair situations. Results also support development of non-equilibrium methods for identification of focal cartilage lesions by contrast agent-based clinical imaging. Copyright © 2013 Elsevier Inc. All rights reserved.

Radiofrequency Electric Field Heating of Conductive Media: Understanding Aqueous and Nanoparticle Heating Mechanisms and a Method for Heating Optimization

NASA Astrophysics Data System (ADS)

Lara, Nadia Chantal

Use of radiofrequency (RF) electric fields coupled with nanoparticles to enhance non-invasive hyperthermia in cancer cells and tumors sparked debate over the RF heating mechanisms of nanoparticles and the role of salts in heating. Under RF field exposure at 13.56 MHz, aqueous systems including electrolyte solutions, buffers, and blood, were shown to heat according to bulk material properties, regardless of composition. This universal aqueous heating behavior extended to suspensions of nanoparticles such as gold nanoparticles, full-length and ultra-short single-walled carbon nanotubes, and water-soluble fullerene derivatives. These suspensions displayed the same RF heating properties as saline solutions of the same conductivity, indicating that these nanoparticles themselves do not contribute to RF heating by any unique mechanism; rather, they modulate bulk conductivity, which in turn affects bulk RF heating. At 13.56 MHz, peak heating for an aqueous system occurs at a conductivity of 0.06 S/m, beyond which increases in conductivity result in reduced heating rates. Biologically relevant materials, such as blood, intra- and extracellular fluids, and most human tissues, exceed this peak heating conductivity, precluding the use of conductive materials for RF heating rate enhancement. Instead, kosmotropic or water-structuring materials, including sugars, glycols, zwitterionic molecules, and a water-soluble fullerene derivative, when added to blood or phosphate buffered saline reduced the bulk conductivity of these materials and enhanced their heating rates accordingly. A dielectric heating rate model taking into account the geometry of the sample under RF exposure was used to explain the experimental RF heating behavior of aqueous solutions and semi-aqueous materials, which generated distinct RF heating curves due to differences in bulk dielectric and physical properties.

Porous media fracturing dynamics: stepwise crack advancement and fluid pressure oscillations

NASA Astrophysics Data System (ADS)

Cao, Toan D.; Hussain, Fazle; Schrefler, Bernhard A.

2018-02-01

We present new results explaining why fracturing in saturated porous media is not smooth and continuous but is a distinct stepwise process concomitant with fluid pressure oscillations. All exact solutions and almost all numerical models yield smooth fracture advancement and fluid pressure evolution, while recent experimental results, mainly from the oil industry, observation from geophysics and a very few numerical results for the quasi-static case indeed reveal the stepwise phenomenon. We summarize first these new experiments and these few numerical solutions for the quasi-static case. Both mechanical loading and pressure driven fractures are considered because their behaviours differ in the direction of the pressure jumps. Then we explore stepwise crack tip advancement and pressure fluctuations in dynamic fracturing with a hydro-mechanical model of porous media based on the Hybrid Mixture Theory. Full dynamic analyses of examples dealing with both hydraulic fracturing and mechanical loading are presented. The stepwise fracture advancement is confirmed in the dynamic setting as well as in the pressure fluctuations, but there are substantial differences in the frequency contents of the pressure waves in the two loading cases. Comparison between the quasi-static and fully dynamic solutions reveals that the dynamic response gives much more information such as the type of pressure oscillations and related frequencies and should be applied whenever there is a doubt about inertia forces playing a role - the case in most fracturing events. In the absence of direct relevant dynamic tests on saturated media some experimental results on dynamic fracture in dry materials, a fast hydraulic fracturing test and observations from geophysics confirm qualitatively the obtained results such as the type of pressure oscillations and the substantial difference in the behaviour under the two loading cases.

Stress pattern of the Shanxi rift system, North China, inferred from the inversion of new focal mechanisms

NASA Astrophysics Data System (ADS)

Li, Bin; Atakan, Kuvvet; Sørensen, Mathilde Bøttger; Havskov, Jens

2015-05-01

Earthquake focal mechanisms of the Shanxi rift system, North China, are investigated for the time period 1965-April 2014. A total of 143 focal mechanisms of ML ≥ 3.0 earthquakes were compiled. Among them, 105 solutions are newly determined in this study by combining the P-wave first motions and full waveform inversion, and 38 solutions are from available published data. Stress tensor inversion was then performed based on the new database. The results show that most solutions in the Shanxi rift system exhibit normal or strike-slip faulting, and the regional stress field is transtensional and dominated by NNW-SSE extension. This correlates well with results from GPS data, geological field observations and levelling measurements across the faults. Heterogeneity exists in the regional stress field, as indicated by individual stress tensor inversions conducted for five subzones. While the minimum stress axis (σ3) appears to be consistent and stable, the orientations, especially the plunges, of the maximum and intermediate stresses (σ1 and σ2) vary significantly along the strike of the different subzones. Based on our results and combining multidisciplinary observations from geological surveys, GPS and cross-fault monitoring, a kinematic model is proposed for the Shanxi rift system, in which the rift is situated between two opposite rotating crustal blocks, exhibiting a transtensional stress regimes. This model illustrates the present-day stress field and its correlation to the regional tectonics, as well as the current crustal deformation of the Shanxi rift system. Results obtained in this study, may help to understand the geodynamics, neotectonic activity, active seismicity and potential seismic hazard in this region.

Novel design solutions for fishing reel mechanisms

NASA Astrophysics Data System (ADS)

Lovasz, Erwin-Christian; Modler, Karl-Heinz; Neumann, Rudolf; Gruescu, Corina Mihaela; Perju, Dan; Ciupe, Valentin; Maniu, Inocentiu

2015-07-01

Currently, there are various reels on the market regarding the type of mechanism, which achieves the winding and unwinding of the line. The designers have the purpose of obtaining a linear transmission function, by means of a simple and small-sized mechanism. However, the present solutions are not satisfactory because of large deviations from linearity of the transmission function and complexity of mechanical schema. A novel solution for the reel spool mechanism is proposed. Its kinematic schema and synthesis method are described. The kinematic schema of the chosen mechanism is based on a noncircular gear in series with a scotch-yoke mechanism. The yoke is driven by a stud fixed on the driving noncircular gear. The drawbacks of other models regarding the effects occurring at the ends of the spool are eliminated through achieving an appropriate transmission function of the spool. The linear function approximation with curved end-arches appropriately computed to ensure mathematical continuity is very good. The experimental results on the mechanism model validate the theoretical approach. The developed mechanism solution is recorded under a reel spool mechanism patent.

Local performance optimization for a class of redundant eight-degree-of-freedom manipulators

NASA Technical Reports Server (NTRS)

Williams, Robert L., II

1994-01-01

Local performance optimization for joint limit avoidance and manipulability maximization (singularity avoidance) is obtained by using the Jacobian matrix pseudoinverse and by projecting the gradient of an objective function into the Jacobian null space. Real-time redundancy optimization control is achieved for an eight-joint redundant manipulator having a three-axis spherical shoulder, a single elbow joint, and a four-axis spherical wrist. Symbolic solutions are used for both full-Jacobian and wrist-partitioned pseudoinverses, partitioned null-space projection matrices, and all objective function gradients. A kinematic limitation of this class of manipulators and the limitation's effect on redundancy resolution are discussed. Results obtained with graphical simulation are presented to demonstrate the effectiveness of local redundant manipulator performance optimization. Actual hardware experiments performed to verify the simulated results are also discussed. A major result is that the partitioned solution is desirable because of low computation requirements. The partitioned solution is suboptimal compared with the full solution because translational and rotational terms are optimized separately; however, the results show that the difference is not significant. Singularity analysis reveals that no algorithmic singularities exist for the partitioned solution. The partitioned and full solutions share the same physical manipulator singular conditions. When compared with the full solution, the partitioned solution is shown to be ill-conditioned in smaller neighborhoods of the shared singularities.

Feasibility of a clearing house for improved cooperation between telemedicine networks delivering humanitarian services: acceptability to network coordinators.

PubMed

Wootton, Richard; Bonnardot, Laurent; Geissbuhler, Antoine; Jethwani, Kamal; Kovarik, Carrie; McGoey, Suzanne; Person, Donald A; Vladzymyrskyy, Anton; Zolfo, Maria

2012-10-09

Telemedicine networks, which deliver humanitarian services, sometimes need to share expertise to find particular experts in other networks. It has been suggested that a mechanism for sharing expertise between networks (a 'clearing house') might be useful. To propose a mechanism for implementing the clearing house concept for sharing expertise, and to confirm its feasibility in terms of acceptability to the relevant networks. We conducted a needs analysis among eight telemedicine networks delivering humanitarian services. A small proportion of consultations (5-10%) suggested that networks may experience difficulties in finding the right specialists from within their own resources. With the assistance of key stakeholders, many of whom were network coordinators, various methods of implementing a clearing house were considered. One simple solution is to establish a central database holding information about consultants who have agreed to provide help to other networks; this database could be made available to network coordinators who need a specialist when none was available in their own network. The proposed solution was examined in a desktop simulation exercise, which confirmed its feasibility and probable value. This analysis informs full-scale implementation of a clearing house, and an associated examination of its costs and benefits.

Nonlinear analysis for dual-frequency concurrent energy harvesting

NASA Astrophysics Data System (ADS)

Yan, Zhimiao; Lei, Hong; Tan, Ting; Sun, Weipeng; Huang, Wenhu

2018-05-01

The dual-frequency responses of the hybrid energy harvester undergoing the base excitation and galloping were analyzed numerically. In this work, an approximate dual-frequency analytical method is proposed for the nonlinear analysis of such a system. To obtain the approximate analytical solutions of the full coupled distributed-parameter model, the forcing interactions is first neglected. Then, the electromechanical decoupled governing equation is developed using the equivalent structure method. The hybrid mechanical response is finally separated to be the self-excited and forced responses for deriving the analytical solutions, which are confirmed by the numerical simulations of the full coupled model. The forced response has great impacts on the self-excited response. The boundary of Hopf bifurcation is analytically determined by the onset wind speed to galloping, which is linearly increased by the electrical damping. Quenching phenomenon appears when the increasing base excitation suppresses the galloping. The theoretical quenching boundary depends on the forced mode velocity. The quenching region increases with the base acceleration and electrical damping, but decreases with the wind speed. Superior to the base-excitation-alone case, the existence of the aerodynamic force protects the hybrid energy harvester at resonance from damages caused by the excessive large displacement. From the view of the harvested power, the hybrid system surpasses the base-excitation-alone system or the galloping-alone system. This study advances our knowledge on intrinsic nonlinear dynamics of the dual-frequency energy harvesting system by taking advantage of the analytical solutions.

Development of structure in natural silk spinning and poly(vinyl alcohol) hydrogel formation

NASA Astrophysics Data System (ADS)

Willcox, Patricia Jeanene

This research involves the characterization of structure and structure formation in aqueous systems. Particularly, these studies investigate the effect of various processing variables on the structure formation that occurs upon conversion from aqueous solution to fiber or hydrogel. The two processes studied include natural silk fiber spinning and physical gelation of poly(vinyl alcohol), PVOH, in water. The techniques employed combine cryogenic technology for sample preparation and direct observation by transmission electron microscopy with electron diffraction, atomic force microscopy, optical rheometry, X-ray scattering and optical microscopy. In order to explore the full range of structure formation in natural silk spinning, studies are conducted in vivo and in vitro. In vivo structural investigations are accomplished through the cryogenic quenching and subsequent microtoming of live silk-spinning animals, Nephila clavipes (spider) and Bombyx mori (silkworm). Observations made using transmission electron microscopy, electron diffraction and atomic force microscopy indicate a cholesteric liquid crystalline mesophase of aqueous silk fibroin in both species. The mechanism of structure formation in solution is studied in vitro using optical rheometry on aqueous solutions made from regenerated Bombyx mori cocoon silk. Concentrated solutions exhibit birefringence under flow, with a wormlike conformation of the silk molecules in concentrated salt solution. Changes in salt concentration and pH of the aqueous silk solutions result in differing degrees of alignment and aggregation. These results suggest that structural control in the natural silk spinning process is accomplished by chemical manipulation of the electrostatic interactions and hydrogen bonding between chains. Application of cryogenic methods in transmission electron microscopy also provides a unique look at hydration-dependent structures in gels of poly(vinyl alcohol) produced by freeze-thaw processing. Morphologies ranging from circular pores to fibrillar networks are observed in gels formed from aqueous PVOH solutions subjected to cycles of freezing and thawing. These morphologies can be directly associated with the progressive nature of the mechanism of gelation as it proceeds from liquid-liquid phase separation to crystallization with increased cycling. A comparison of the structures produced by cycling and by aging suggests that there is a similarity in structural changes, but a superposition of the effects of cycling and aging is not possible.

Combined multireference configuration interaction/ molecular dynamics approach for calculating solvatochromic shifts: application to the n(O) --> pi* electronic transition of formaldehyde.

PubMed

Xu, ZongRong; Matsika, Spiridoula

2006-11-02

A combined quantum mechanics/molecular mechanics method is described here for considering the solvatochromic shift of excited states in solution. The quantum mechanical solute is described using high level multireference configuration interaction methods (MRCI), while molecular dynamics is used for obtaining the structure of the solvent around the solute. The electrostatic effect of the solvent is included in the quantum description of the solute in an averaged way. This method is used to study solvent effects on the n(O) --> pi* electronic transition of formaldehyde in aqueous solution. The effects of solute polarization, basis sets, and dynamical correlation on the solvatochromic shift, and on dipole moments, have been investigated.

Growth of high-quality AlN epitaxial film by optimizing the Si substrate surface

NASA Astrophysics Data System (ADS)

Huang, Liegen; Li, Yuan; Wang, Wenliang; Li, Xiaochan; zheng, Yulin; Wang, Haiyan; Zhang, Zichen; Li, Guoqiang

2018-03-01

High-quality AlN epitaxial films have been grown on Si substrates by optimizing the hydrofluoric acid (HF) solution for cleaning of Si substrates. Effect of the Si substrate surface on the surface morphology and structural property of AlN epitaxial films is investigated in detail. It is revealed that as the concentration of HF solution increases from 0 to 2.0%, the surface morphology and the crystalline quality are initially improved and then get worse, and show an optimized value at 1.5%. The as-grown ∼200 nm-thick AlN epitaxial films on Si substrates grown with HF solution of 1.5% reveal the root-mean-square (RMS) surface roughness of 0.49 nm and the full-width at half-maximum for AlN(0002) X-ray rocking curve of 0.35°, indicating the smooth surface morphology and the high crystalline quality. The corresponding mechanism is proposed to interpret the effect of Si substrate surface on surface morphology and structural property of AlN epitaxial films, and provides an effective approach for the perspective fabrication of AlN-based devices.

SWITCHABLE POLARITY SOLVENTS AS DRAW SOLUTES FOR FORWARD OSMOSIS

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

Frederick F. Stewart; Mark L. Stone; Aaron D. Wilson

2013-03-01

Switchable polarity solvents (SPS), mixtures of carbon dioxide, water, and tertiary amines, are presented as viable forward osmosis (FO) draw solutes allowing a novel SPS FO process. In this study substantial osmotic strengths of SPS are measured with freezing point osmometry and were demonstrated to induce competitive ?uxes at high salt concentrations on a laboratory-scale FO unit utilizing a ?at sheet cellulose triacetate (CTA) membrane. Under the experimental conditions the SPS degrades the CTA membrane; however experiments with polyamide reverse osmosis (RO) membranes display stability towards SPS. Once the draw is diluted the major fraction of the switchable polarity solventmore » can be mechanically separated from the puri?ed water after polar to nonpolar phase shift induced by introduction of 1 atm carbon dioxide to 1 atm of air or nitrogen with mild heating. Trace amounts of SPS can be removed from the separated water with RO in a process that avoids solution concentration polarization. The separated nonpolar phase can be regenerated to a full strength draw and recycled with the re-addition of 1 atm of carbon dioxide.« less

Molecular relaxation processes of 2-bromopropane in solutions from IR ν(C-Br) band shape analysis

NASA Astrophysics Data System (ADS)

Bratu, I.; Grecu, R.; Constantinescu, R.; Iliescu, T.

1998-03-01

The infrared (C-Br) stretching band profile of 2-bromopropane in pure liquid and in solution was studied. The frequency shifts, described by the Buckingham equation, account for the influence of the polarity and polarizability of the solvents. To evaluate the importance of the last term in the Buckingham equation, which describes the mutual influence of these two effects, a linear multidimensional regression analysis was done. The correlation factor increased when the cross term was considered. The concentration dependence of the FWHH (full width at half height) can be related to the vibrational relaxation processes, among them vibrational dephasing being the most important. More information about mechanisms responsible for the vibrational bandshape can be obtained from the correlation function Φ( t). As a result of modelling the experimental CF with Kubo-Rothschild's model, the modulation of the vibrational frequencies is found to be of intermediate type.

An algorithm for full parametric solution of problems on the statics of orthotropic plates by the method of boundary states with perturbations

NASA Astrophysics Data System (ADS)

Penkov, V. B.; Ivanychev, D. A.; Novikova, O. S.; Levina, L. V.

2018-03-01

The article substantiates the possibility of building full parametric analytical solutions of mathematical physics problems in arbitrary regions by means of computer systems. The suggested effective means for such solutions is the method of boundary states with perturbations, which aptly incorporates all parameters of an orthotropic medium in a general solution. We performed check calculations of elastic fields of an anisotropic rectangular region (test and calculation problems) for a generalized plane stress state.

Structure of an E. coli integral membrane sulfurtransferase and its structural transition upon SCN- binding defined by EPR-based hybrid method

NASA Astrophysics Data System (ADS)

Ling, Shenglong; Wang, Wei; Yu, Lu; Peng, Junhui; Cai, Xiaoying; Xiong, Ying; Hayati, Zahra; Zhang, Longhua; Zhang, Zhiyong; Song, Likai; Tian, Changlin

2016-01-01

Electron paramagnetic resonance (EPR)-based hybrid experimental and computational approaches were applied to determine the structure of a full-length E. coli integral membrane sulfurtransferase, dimeric YgaP, and its structural and dynamic changes upon ligand binding. The solution NMR structures of the YgaP transmembrane domain (TMD) and cytosolic catalytic rhodanese domain were reported recently, but the tertiary fold of full-length YgaP was not yet available. Here, systematic site-specific EPR analysis defined a helix-loop-helix secondary structure of the YagP-TMD monomers using mobility, accessibility and membrane immersion measurements. The tertiary folds of dimeric YgaP-TMD and full-length YgaP in detergent micelles were determined through inter- and intra-monomer distance mapping and rigid-body computation. Further EPR analysis demonstrated the tight packing of the two YgaP second transmembrane helices upon binding of the catalytic product SCN-, which provides insight into the thiocyanate exportation mechanism of YgaP in the E. coli membrane.

Angular spectral framework to test full corrections of paraxial solutions.

PubMed

Mahillo-Isla, R; González-Morales, M J

2015-07-01

Different correction methods for paraxial solutions have been used when such solutions extend out of the paraxial regime. The authors have used correction methods guided by either their experience or some educated hypothesis pertinent to the particular problem that they were tackling. This article provides a framework so as to classify full wave correction schemes. Thus, for a given solution of the paraxial wave equation, we can select the best correction scheme of those available. Some common correction methods are considered and evaluated under the proposed scope. Another remarkable contribution is obtained by giving the necessary conditions that two solutions of the Helmholtz equation must accomplish to accept a common solution of the parabolic wave equation as a paraxial approximation of both solutions.

Modeling quasi-static poroelastic propagation using an asymptotic approach

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

Vasco, D.W.

2007-11-01

Since the formulation of poroelasticity (Biot(1941)) and its reformulation (Rice & Cleary(1976)), there have been many efforts to solve the coupled system of equations. Perhaps because of the complexity of the governing equations, most of the work has been directed towards finding numerical solutions. For example, Lewis and co-workers published early papers (Lewis & Schrefler(1978); Lewis et al.(1991)Lewis, Schrefler, & Simoni) concerned with finite-element methods for computing consolidation, subsidence, and examining the importance of coupling. Other early work dealt with flow in a deformable fractured medium (Narasimhan & Witherspoon 1976); Noorishad et al.(1984)Noorishad, Tsang, & Witherspoon. This effort eventually evolvedmore » into a general numerical approach for modeling fluid flow and deformation (Rutqvist et al.(2002)Rutqvist, Wu, Tsang, & Bodvarsson). As a result of this and other work, numerous coupled, computer-based algorithms have emerged, typically falling into one of three categories: one-way coupling, loose coupling, and full coupling (Minkoff et al.(2003)Minkoff, Stone, Bryant, Peszynska, & Wheeler). In one-way coupling the fluid flow is modeled using a conventional numerical simulator and the resulting change in fluid pressures simply drives the deformation. In loosely coupled modeling distinct geomechanical and fluid flow simulators are run for a sequence of time steps and at the conclusion of each step information is passed between the simulators. In full coupling, the fluid flow and geomechanics equations are solved simultaneously at each time step (Lewis & Sukirman(1993); Lewis & Ghafouri(1997); Gutierrez & Lewis(2002)). One disadvantage of a purely numerical approach to solving the governing equations of poroelasticity is that it is not clear how the various parameters interact and influence the solution. Analytic solutions have an advantage in that respect; the relationship between the medium and fluid properties is clear from the form of the solution. Unfortunately, analytic solutions are only available for highly idealized conditions, such as a uniform (Rudnicki(1986)) or one-dimensional (Simon et al.(1984)Simon, Zienkiewicz, & Paul; Gajo & Mongiovi(1995); Wang & Kumpel(2003)) medium. In this paper I derive an asymptotic, semi-analytic solution for coupled deformation and flow. The approach is similar to trajectory- or ray-based methods used to model elastic and electromagnetic wave propagation (Aki & Richards(1980); Kline & Kay(1979); Kravtsov & Orlov(1990); Keller & Lewis(1995)) and, more recently, diffusive propagation (Virieux et al.(1994)Virieux, Flores-Luna, & Gibert; Vasco et al.(2000)Vasco, Karasaki, & Keers; Shapiro et al.(2002)Shapiro, Rothert, Rath, & Rindschwentner; Vasco(2007)). The asymptotic solution is valid in the presence of smoothly-varying, heterogeneous flow properties. The situation I am modeling is that of a formation with heterogeneous flow properties and uniform mechanical properties. The boundaries of the layer may vary arbitrary and can define discontinuities in both flow and mechanical properties. Thus, using the techniques presented here, it is possible to model a stack of irregular layers with differing mechanical properties. Within each layer the hydraulic conductivity and porosity can vary smoothly but with an arbitrarily large magnitude. The advantages of this approach are that it produces explicit, semi-analytic expressions for the arrival time and amplitude of the Biot slow and fast waves, expressions which are valid in a medium with heterogeneous properties. As shown here, the semi-analytic expressions provide insight into the nature of pressure and deformation signals recorded at an observation point. Finally, the technique requires considerably fewer computer resources than does a fully numerical treatment.« less

Chaos crisis and bistability of self-pulsing dynamics in a laser diode with phase-conjugate feedback

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

Virte, Martin; Karsaklian Dal Bosco, Andreas; Wolfersberger, Delphine

2011-10-15

A laser diode subject to a phase-conjugate optical feedback can exhibit rich nonlinear dynamics and chaos. We report here on two bifurcation mechanisms that appear when increasing the amount of light being fed back to the laser. First, we report on a full suppression of chaos from a crisis induced by a saddle-node bifurcation on self-pulsing, so-called external-cavity-mode solutions (ECMs). Second, the feedback-dependent torus and saddle-node bifurcations on ECMs may be responsible for large regions of bistability between ECMs of different and high (beyond gigahertz) frequencies.

The "glymphatic" mechanism for solute clearance in Alzheimer's disease: game changer or unproven speculation?

PubMed

Smith, Alex J; Verkman, Alan S

2018-02-01

How solutes and macromolecules are removed from brain tissue is of central importance in normal brain physiology and in how toxic protein aggregates are cleared in neurodegenerative conditions, including Alzheimer's disease (AD). Conventionally, solute transport in the narrow and tortuous extracellular space in brain parenchyma has been thought to be primarily diffusive and nondirectional. The recently proposed "glymphatic" (glial-lymphatic) hypothesis posits that solute clearance is convective and driven by active fluid transport from para-arterial to paravenous spaces though aquaporin-4 water channels in astrocyte endfeet. Glymphatic, convective solute clearance has received much attention because of its broad implications for AD and other brain pathologies and even the function of sleep. However, the theoretical plausibility of glymphatic transport has been questioned, and recent data have challenged its experimental underpinnings. A substantiated mechanism of solute clearance in the brain is of considerable importance because of its implications for pathogenic mechanisms of neurologic diseases and delivery of therapeutics.-Smith, A. J., Verkman, A. S. The "glymphatic" mechanism for solute clearance in Alzheimer's disease: game changer or unproven speculation?

Microwave beam broadening due to turbulent plasma density fluctuations within the limit of the Born approximation and beyond

NASA Astrophysics Data System (ADS)

Köhn, A.; Guidi, L.; Holzhauer, E.; Maj, O.; Poli, E.; Snicker, A.; Weber, H.

2018-07-01

Plasma turbulence, and edge density fluctuations in particular, can under certain conditions broaden the cross-section of injected microwave beams significantly. This can be a severe problem for applications relying on well-localized deposition of the microwave power, like the control of MHD instabilities. Here we investigate this broadening mechanism as a function of fluctuation level, background density and propagation length in a fusion-relevant scenario using two numerical codes, the full-wave code IPF-FDMC and the novel wave kinetic equation solver WKBeam. The latter treats the effects of fluctuations using a statistical approach, based on an iterative solution of the scattering problem (Born approximation). The full-wave simulations are used to benchmark this approach. The Born approximation is shown to be valid over a large parameter range, including ITER-relevant scenarios.

A perturbation analysis of a mechanical model for stable spatial patterning in embryology

NASA Astrophysics Data System (ADS)

Bentil, D. E.; Murray, J. D.

1992-12-01

We investigate a mechanical cell-traction mechanism that generates stationary spatial patterns. A linear analysis highlights the model's potential for these heterogeneous solutions. We use multiple-scale perturbation techniques to study the evolution of these solutions and compare our solutions with numerical simulations of the model system. We discuss some potential biological applications among which are the formation of ridge patterns, dermatoglyphs, and wound healing.

Water Assisted Reaction Mechanism of OH- with CCl4 in Aqueous Solution - Hybrid Quantum Mechanical and Molecular Mechanics Investigation

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

Chen, Jie; Yin, Hongyun; Wang, Dunyou

2013-02-20

The OH- (H2O) + CCl4 reaction in aqueous solution was investigated using the combined quantum mechanical and molecular mechanics approach. The reaction mechanism of OH- (H2O) + CCl4 consists of two concerted steps - formation of OH- in the favorable attack conformation via the proton transfer process, and the nucleophilic substitution process in which the newly formed OH- attacks the CCl4. The free energy activation barrier is 38.2 kcal/mol at CCSD(T)/MM level of theory for this reaction, which is about 10.3 kcal/mol higher than that of the direct nucleophilic substitution mechanism of the OH- + CCl4 reaction in aqueous solution.

3D printing of novel osteochondral scaffolds with graded microstructure

NASA Astrophysics Data System (ADS)

Nowicki, Margaret A.; Castro, Nathan J.; Plesniak, Michael W.; Zhang, Lijie Grace

2016-10-01

Osteochondral tissue has a complex graded structure where biological, physiological, and mechanical properties vary significantly over the full thickness spanning from the subchondral bone region beneath the joint surface to the hyaline cartilage region at the joint surface. This presents a significant challenge for tissue-engineered structures addressing osteochondral defects. Fused deposition modeling (FDM) 3D bioprinters present a unique solution to this problem. The objective of this study is to use FDM-based 3D bioprinting and nanocrystalline hydroxyapatite for improved bone marrow human mesenchymal stem cell (hMSC) adhesion, growth, and osteochondral differentiation. FDM printing parameters can be tuned through computer aided design and computer numerical control software to manipulate scaffold geometries in ways that are beneficial to mechanical performance without hindering cellular behavior. Additionally, the ability to fine-tune 3D printed scaffolds increases further through our investment casting procedure which facilitates the inclusion of nanoparticles with biochemical factors to further elicit desired hMSC differentiation. For this study, FDM was used to print investment-casting molds innovatively designed with varied pore distribution over the full thickness of the scaffold. The mechanical and biological impacts of the varied pore distributions were compared and evaluated to determine the benefits of this physical manipulation. The results indicate that both mechanical properties and cell performance improve in the graded pore structures when compared to homogeneously distributed porous and non-porous structures. Differentiation results indicated successful osteogenic and chondrogenic manipulation in engineered scaffolds.

Salty popcorn in a homogeneous low-dimensional toy model of holographic QCD

NASA Astrophysics Data System (ADS)

Elliot-Ripley, Matthew

2017-04-01

Recently, a homogeneous ansatz has been used to study cold dense nuclear matter in the Sakai-Sugimoto model of holographic QCD. To justify this homogeneous approximation we here investigate a homogeneous ansatz within a low-dimensional toy version of Sakai-Sugimoto to study finite baryon density configurations and compare it to full numerical solutions. We find the ansatz corresponds to enforcing a dyon salt arrangement in which the soliton solutions are split into half-soliton layers. Within this ansatz we find analogues of the proposed baryonic popcorn transitions, in which solutions split into multiple layers in the holographic direction. The homogeneous results are found to qualitatively match the full numerical solutions, lending confidence to the homogeneous approximations of the full Sakai-Sugimoto model. In addition, we find exact compact solutions in the high density, flat space limit which demonstrate the existence of further popcorn transitions to three layers and beyond.

Enhancements to the SHARP Build System and NEK5000 Coupling

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

McCaskey, Alex; Bennett, Andrew R.; Billings, Jay Jay

The SHARP project for the Department of Energy's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program provides a multiphysics framework for coupled simulations of advanced nuclear reactor designs. It provides an overall coupling environment that utilizes custom interfaces to couple existing physics codes through a common spatial decomposition and unique solution transfer component. As of this writing, SHARP couples neutronics, thermal hydraulics, and structural mechanics using PROTEUS, Nek5000, and Diablo respectively. This report details two primary SHARP improvements regarding the Nek5000 and Diablo individual physics codes: (1) an improved Nek5000 coupling interface that lets SHARP achieve a vast increase inmore » overall solution accuracy by manipulating the structure of the internal Nek5000 spatial mesh, and (2) the capability to seamlessly couple structural mechanics calculations into the framework through improvements to the SHARP build system. The Nek5000 coupling interface now uses a barycentric Lagrange interpolation method that takes the vertex-based power and density computed from the PROTEUS neutronics solver and maps it to the user-specified, general-order Nek5000 spectral element mesh. Before this work, SHARP handled this vertex-based solution transfer in an averaging-based manner. SHARP users can now achieve higher levels of accuracy by specifying any arbitrary Nek5000 spectral mesh order. This improvement takes the average percentage error between the PROTEUS power solution and the Nek5000 interpolated result down drastically from over 23 % to just above 2 %, and maintains the correct power profile. We have integrated Diablo into the SHARP build system to facilitate the future coupling of structural mechanics calculations into SHARP. Previously, simulations involving Diablo were done in an iterative manner, requiring a large amount manual work, and left only as a task for advanced users. This report will detail a new Diablo build system that was implemented using GNU Autotools, mirroring much of the current SHARP build system, and easing the use of structural mechanics calculations for end-users of the SHARP multiphysics framework. It lets users easily build and use Diablo as a stand-alone simulation, as well as fully couple with the other SHARP physics modules. The top-level SHARP build system was modified to allow Diablo to hook in directly. New dependency handlers were implemented to let SHARP users easily build the framework with these new simulation capabilities. The remainder of this report will describe this work in full, with a detailed discussion of the overall design philosophy of SHARP, the new solution interpolation method introduced, and the Diablo integration work. We will conclude with a discussion of possible future SHARP improvements that will serve to increase solution accuracy and framework capability.« less

Determination of full piezoelectric complex parameters using gradient-based optimization algorithm

NASA Astrophysics Data System (ADS)

Kiyono, C. Y.; Pérez, N.; Silva, E. C. N.

2016-02-01

At present, numerical techniques allow the precise simulation of mechanical structures, but the results are limited by the knowledge of the material properties. In the case of piezoelectric ceramics, the full model determination in the linear range involves five elastic, three piezoelectric, and two dielectric complex parameters. A successful solution to obtaining piezoceramic properties consists of comparing the experimental measurement of the impedance curve and the results of a numerical model by using the finite element method (FEM). In the present work, a new systematic optimization method is proposed to adjust the full piezoelectric complex parameters in the FEM model. Once implemented, the method only requires the experimental data (impedance modulus and phase data acquired by an impedometer), material density, geometry, and initial values for the properties. This method combines a FEM routine implemented using an 8-noded axisymmetric element with a gradient-based optimization routine based on the method of moving asymptotes (MMA). The main objective of the optimization procedure is minimizing the quadratic difference between the experimental and numerical electrical conductance and resistance curves (to consider resonance and antiresonance frequencies). To assure the convergence of the optimization procedure, this work proposes restarting the optimization loop whenever the procedure ends in an undesired or an unfeasible solution. Two experimental examples using PZ27 and APC850 samples are presented to test the precision of the method and to check the dependency of the frequency range used, respectively.

Computer Simulation Study of Graphene Oxide Supercapacitors: Charge Screening Mechanism.

PubMed

Park, Sang-Won; DeYoung, Andrew D; Dhumal, Nilesh R; Shim, Youngseon; Kim, Hyung J; Jung, YounJoon

2016-04-07

Graphene oxide supercapacitors in the parallel plate configuration are studied via molecular dynamics (MD) simulations. The full range of electrode oxidation from 0 to 100% is examined by oxidizing the graphene surface with hydroxyl groups. Two different electrolytes, 1-ethyl-3-methylimidazolium tetrafluoroborate (EMI(+)BF4(-)) as an ionic liquid and its 1.3 M solution in acetonitrile as an organic electrolyte, are considered. While the area-specific capacitance tends to decrease with increasing electrode oxidation for both electrolytes, its details show interesting differences between the organic electrolyte and ionic liquid, including the extent of decrease. For detailed insight into these differences, the screening mechanisms of electrode charges by electrolytes and their variations with electrode oxidation are analyzed with special attention paid to the aspects shared by and the contrasts between the organic electrolyte and ionic liquid.

Modeling of Autovariator Operation as Power Components Adjuster in Adaptive Machine Drives

NASA Astrophysics Data System (ADS)

Balakin, P. D.; Belkov, V. N.; Shtripling, L. O.

2018-01-01

Full application of the available power and stationary mode preservation for the power station (engine) operation of the transport machine under the conditions of variable external loading, are topical issues. The issues solution is possible by means of mechanical drives with the autovaried rate transfer function and nonholonomic constraint of the main driving mediums. Additional to the main motion, controlled motion of the driving mediums is formed by a variable part of the transformed power flow and is implemented by the integrated control loop, functioning only on the basis of the laws of motion. The mathematical model of the mechanical autovariator operation is developed using Gibbs function, acceleration energy; the study results are presented; on their basis, the design calculations of the autovariator driving mediums and constraints, including its automatic control loop, are possible.

Evaluation of truncation error and adaptive grid generation for the transonic full potential flow calculations

NASA Technical Reports Server (NTRS)

Nakamura, S.

1983-01-01

The effects of truncation error on the numerical solution of transonic flows using the full potential equation are studied. The effects of adapting grid point distributions to various solution aspects including shock waves is also discussed. A conclusion is that a rapid change of grid spacing is damaging to the accuracy of the flow solution. Therefore, in a solution adaptive grid application an optimal grid is obtained as a tradeoff between the amount of grid refinement and the rate of grid stretching.

Influences on Distribution of Solute Atoms in Cu-8Fe Alloy Solidification Process Under Rotating Magnetic Field

NASA Astrophysics Data System (ADS)

Zou, Jin; Zhai, Qi-Jie; Liu, Fang-Yu; Liu, Ke-Ming; Lu, De-Ping

2018-05-01

A rotating magnetic field (RMF) was applied in the solidification process of Cu-8Fe alloy. Focus on the mechanism of RMF on the solid solution Fe(Cu) atoms in Cu-8Fe alloy, the influences of RMF on solidification structure, solute distribution, and material properties were discussed. Results show that the solidification behavior of Cu-Fe alloy have influenced through the change of temperature and solute fields in the presence of an applied RMF. The Fe dendrites were refined and transformed to rosettes or spherical grains under forced convection. The solute distribution in Cu-rich phase and Fe-rich phase were changed because of the variation of the supercooling degree and the solidification rate. Further, the variation in solute distribution was impacted the strengthening mechanism and conductive mechanism of the material.

Optimal design of a main driving mechanism for servo punch press based on performance atlases

NASA Astrophysics Data System (ADS)

Zhou, Yanhua; Xie, Fugui; Liu, Xinjun

2013-09-01

The servomotor drive turret punch press is attracting more attentions and being developed more intensively due to the advantages of high speed, high accuracy, high flexibility, high productivity, low noise, cleaning and energy saving. To effectively improve the performance and lower the cost, it is necessary to develop new mechanisms and establish corresponding optimal design method with uniform performance indices. A new patented main driving mechanism and a new optimal design method are proposed. In the optimal design, the performance indices, i.e., the local motion/force transmission indices ITI, OTI, good transmission workspace good transmission workspace(GTW) and the global transmission indices GTIs are defined. The non-dimensional normalization method is used to get all feasible solutions in dimensional synthesis. Thereafter, the performance atlases, which can present all possible design solutions, are depicted. As a result, the feasible solution of the mechanism with good motion/force transmission performance is obtained. And the solution can be flexibly adjusted by designer according to the practical design requirements. The proposed mechanism is original, and the presented design method provides a feasible solution to the optimal design of the main driving mechanism for servo punch press.

A new, double-inversion mechanism of the F- + CH3Cl SN2 reaction in aqueous solution.

PubMed

Liu, Peng; Wang, Dunyou; Xu, Yulong

2016-11-23

Atomic-level, bimolecular nucleophilic substitution reaction mechanisms have been studied mostly in the gas phase, but the gas-phase results cannot be expected to reliably describe condensed-phase chemistry. As a novel, double-inversion mechanism has just been found for the F - + CH 3 Cl S N 2 reaction in the gas phase [Nat. Commun., 2015, 6, 5972], here, using multi-level quantum mechanics methods combined with the molecular mechanics method, we discovered a new, double-inversion mechanism for this reaction in aqueous solution. However, the structures of the stationary points along the reaction path show significant differences from those in the gas phase due to the strong influence of solvent and solute interactions, especially due to the hydrogen bonds formed between the solute and the solvent. More importantly, the relationship between the two double-inversion transition states is not clear in the gas phase, but, here we revealed a novel intermediate complex serving as a "connecting link" between the two transition states of the abstraction-induced inversion and the Walden-inversion mechanisms. A detailed reaction path was constructed to show the atomic-level evolution of this novel double reaction mechanism in aqueous solution. The potentials of mean force were calculated and the obtained Walden-inversion barrier height agrees well with the available experimental value.

Effect of solution and post-mortem time on mechanical and histological properties of liver during cold preservation.

PubMed

Ayyildiz, Mehmet; Aktas, Ranan Gulhan; Basdogan, Cagatay

2014-01-01

In liver transplantation, the donor and recipient are in different locations most of the time, and longer preservation periods are inevitable. Hence, the choice of the preservation solution and the duration of the preservation period are critical for the success of the transplant surgery. In this study, we examine the mechanical and histological properties of the bovine liver tissue stored in Lactated Ringer's (control), HTK and UW solutions as a function of preservation period. The mechanical experiments are conducted with a shear rheometer on cylindrical tissue samples extracted from 3 bovine livers and the change in viscoelastic material properties of the bovine liver is characterized using the fractional derivative Kelvin-Voigt Model. Also, the histological examinations are performed on the same liver samples under a light microscope. The results show that the preservation solution and period have a significant effect on the mechanical and histological properties of the liver tissue. The storage and loss shear moduli, the number of the apoptotic cells, the collagen accumulation, and the sinusoidal dilatation increase, and the glycogen deposition decreases as the preservation period is longer. Based on the statistical analyses, we observe that the liver tissue is preserved well in all three solutions for up to 11 h. After then, UW solution provides a better preservation up to 29 h. However, for preservation periods longer than 29 h, HTK is a more effective preservation solution based on the least amount of change in mechanical properties. On the other hand, the highest correlation between the mechanical and histological properties is observed for the liver samples preserved in UW solution.

Mechanical behavior of regular open-cell porous biomaterials made of diamond lattice unit cells.

PubMed

Ahmadi, S M; Campoli, G; Amin Yavari, S; Sajadi, B; Wauthle, R; Schrooten, J; Weinans, H; Zadpoor, A A

2014-06-01

Cellular structures with highly controlled micro-architectures are promising materials for orthopedic applications that require bone-substituting biomaterials or implants. The availability of additive manufacturing techniques has enabled manufacturing of biomaterials made of one or multiple types of unit cells. The diamond lattice unit cell is one of the relatively new types of unit cells that are used in manufacturing of regular porous biomaterials. As opposed to many other types of unit cells, there is currently no analytical solution that could be used for prediction of the mechanical properties of cellular structures made of the diamond lattice unit cells. In this paper, we present new analytical solutions and closed-form relationships for predicting the elastic modulus, Poisson׳s ratio, critical buckling load, and yield (plateau) stress of cellular structures made of the diamond lattice unit cell. The mechanical properties predicted using the analytical solutions are compared with those obtained using finite element models. A number of solid and porous titanium (Ti6Al4V) specimens were manufactured using selective laser melting. A series of experiments were then performed to determine the mechanical properties of the matrix material and cellular structures. The experimentally measured mechanical properties were compared with those obtained using analytical solutions and finite element (FE) models. It has been shown that, for small apparent density values, the mechanical properties obtained using analytical and numerical solutions are in agreement with each other and with experimental observations. The properties estimated using an analytical solution based on the Euler-Bernoulli theory markedly deviated from experimental results for large apparent density values. The mechanical properties estimated using FE models and another analytical solution based on the Timoshenko beam theory better matched the experimental observations. Copyright © 2014 Elsevier Ltd. All rights reserved.

Effect of Stress Ratio and Loading Frequency on the Corrosion Fatigue Behavior of Smooth Steel Wire in Different Solutions

PubMed Central

Wang, Songquan; Zhang, Dekun; Hu, Ningning; Zhang, Jialu

2016-01-01

In this work, the effects of loading condition and corrosion solution on the corrosion fatigue behavior of smooth steel wire were discussed. The results of polarization curves and weight loss curves showed that the corrosion of steel wire in acid solution was more severe than that in neutral and alkaline solutions. With the extension of immersion time in acid solution, the cathodic reaction of steel wire gradually changed from the reduction of hydrogen ion to the reduction of oxygen, but was always the reduction of hydrogen ion in neutral and alkaline solutions. The corrosion kinetic parameters and equivalent circuits of steel wires were also obtained by simulating the Nyquist diagrams. In corrosion fatigue test, the effect of stress ratio and loading frequency on the crack initiation mechanism was emphasized. The strong corrosivity of acid solution could accelerate the nucleation of crack tip. The initiation mechanism of crack under different conditions was summarized according to the side and fracture surface morphologies. For the crack initiation mechanism of anodic dissolution, the stronger the corrosivity of solution was, the more easily the fatigue crack source formed, while, for the crack initiation mechanism of deformation activation, the lower stress ratio and higher frequency would accelerate the generation of corrosion fatigue crack source. PMID:28773869

Prediction of tautomer ratios by embedded-cluster integral equation theory

NASA Astrophysics Data System (ADS)

Kast, Stefan M.; Heil, Jochen; Güssregen, Stefan; Schmidt, K. Friedemann

2010-04-01

The "embedded cluster reference interaction site model" (EC-RISM) approach combines statistical-mechanical integral equation theory and quantum-chemical calculations for predicting thermodynamic data for chemical reactions in solution. The electronic structure of the solute is determined self-consistently with the structure of the solvent that is described by 3D RISM integral equation theory. The continuous solvent-site distribution is mapped onto a set of discrete background charges ("embedded cluster") that represent an additional contribution to the molecular Hamiltonian. The EC-RISM analysis of the SAMPL2 challenge set of tautomers proceeds in three stages. Firstly, the group of compounds for which quantitative experimental free energy data was provided was taken to determine appropriate levels of quantum-chemical theory for geometry optimization and free energy prediction. Secondly, the resulting workflow was applied to the full set, allowing for chemical interpretations of the results. Thirdly, disclosure of experimental data for parts of the compounds facilitated a detailed analysis of methodical issues and suggestions for future improvements of the model. Without specifically adjusting parameters, the EC-RISM model yields the smallest value of the root mean square error for the first set (0.6 kcal mol-1) as well as for the full set of quantitative reaction data (2.0 kcal mol-1) among the SAMPL2 participants.

Regularity criterion for solutions of the three-dimensional Cahn-Hilliard-Navier-Stokes equations and associated computations.

PubMed

Gibbon, John D; Pal, Nairita; Gupta, Anupam; Pandit, Rahul

2016-12-01

We consider the three-dimensional (3D) Cahn-Hilliard equations coupled to, and driven by, the forced, incompressible 3D Navier-Stokes equations. The combination, known as the Cahn-Hilliard-Navier-Stokes (CHNS) equations, is used in statistical mechanics to model the motion of a binary fluid. The potential development of singularities (blow-up) in the contours of the order parameter ϕ is an open problem. To address this we have proved a theorem that closely mimics the Beale-Kato-Majda theorem for the 3D incompressible Euler equations [J. T. Beale, T. Kato, and A. J. Majda, Commun. Math. Phys. 94, 61 (1984)CMPHAY0010-361610.1007/BF01212349]. By taking an L^{∞} norm of the energy of the full binary system, designated as E_{∞}, we have shown that ∫_{0}^{t}E_{∞}(τ)dτ governs the regularity of solutions of the full 3D system. Our direct numerical simulations (DNSs) of the 3D CHNS equations for (a) a gravity-driven Rayleigh Taylor instability and (b) a constant-energy-injection forcing, with 128^{3} to 512^{3} collocation points and over the duration of our DNSs confirm that E_{∞} remains bounded as far as our computations allow.

Toward General Software Level Silent Data Corruption Detection for Parallel Applications

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

Berrocal, Eduardo; Bautista-Gomez, Leonardo; Di, Sheng

Silent data corruption (SDC) poses a great challenge for high-performance computing (HPC) applications as we move to extreme-scale systems. Mechanisms have been proposed that are able to detect SDC in HPC applications by using the peculiarities of the data (more specifically, its “smoothness” in time and space) to make predictions. However, these data-analytic solutions are still far from fully protecting applications to a level comparable with more expensive solutions such as full replication. In this work, we propose partial replication to overcome this limitation. More specifically, we have observed that not all processes of an MPI application experience the samemore » level of data variability at exactly the same time. Thus, we can smartly choose and replicate only those processes for which the lightweight data-analytic detectors would perform poorly. In addition, we propose a new evaluation method based on the probability that a corruption will pass unnoticed by a particular detector (instead of just reporting overall single-bit precision and recall). In our experiments, we use four applications dealing with different explosions. Our results indicate that our new approach can protect the MPI applications analyzed with 7–70% less overhead (depending on the application) than that of full duplication with similar detection recall.« less

Identifying the stored energy of a hyperelastic structure by using an attenuated Landweber method

NASA Astrophysics Data System (ADS)

Seydel, Julia; Schuster, Thomas

2017-12-01

We consider the nonlinear inverse problem of identifying the stored energy function of a hyperelastic material from full knowledge of the displacement field as well as from surface sensor measurements. The displacement field is represented as a solution of Cauchy’s equation of motion, which is a nonlinear elastic wave equation. Hyperelasticity means that the first Piola-Kirchhoff stress tensor is given as the gradient of the stored energy function. We assume that a dictionary of suitable functions is available. The aim is to recover the stored energy with respect to this dictionary. The considered inverse problem is of vital interest for the development of structural health monitoring systems which are constructed to detect defects in elastic materials from boundary measurements of the displacement field, since the stored energy encodes the mechanical properties of the underlying structure. In this article we develop a numerical solver using the attenuated Landweber method. We show that the parameter-to-solution map satisfies the local tangential cone condition. This result can be used to prove local convergence of the attenuated Landweber method in the case that the full displacement field is measured. In our numerical experiments we demonstrate how to construct an appropriate dictionary and show that our method is well suited to localize damages in various situations.

Scleral anisotropy and its effects on the mechanical response of the optic nerve head

PubMed Central

Coudrillier, Baptiste; Boote, Craig; Quigley, Harry A.

2012-01-01

This paper presents a computational modeling study of the effects of the collagen fiber structure on the mechanical response of the sclera and the adjacent optic nerve head (ONH). A specimen-specific inverse finite element method was developed to determine the material properties of two human sclera subjected to full-field inflation experiments. A distributed fiber model was applied to describe the anisotropic elastic behavior of the sclera. The model directly incorporated wide angle x-ray scattering measurements of the anisotropic collagen structure. The converged solution of the inverse method was used in micromechanical studies of the mechanical anisotropy of the sclera at different scales. The effects of the scleral collagen fiber structure on the ONH deformation were evaluated by progressively filtering out local anisotropic features. It was found that the majority of the midposterior sclera could be described as isotropic without significantly affecting the mechanical response of the tissues of the ONH. In contrast, removing local anisotropic features in the peripapillary sclera produced significant changes in scleral canal expansion, and lamina cribrosa deformation. Local variations in the collagen structure of the peripapillary sclera significantly influenced the mechanical response of the ONH. PMID:23188256

Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost.

PubMed

Rosa, Marta; Micciarelli, Marco; Laio, Alessandro; Baroni, Stefano

2016-09-13

We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This goal is achieved by combining long classical molecular-dynamics simulations to sample the free-energy landscape of the system, advanced clustering techniques to identify the most relevant conformers, and thermodynamic perturbation theory to correct the resulting populations, using quantum-mechanical energies from density functional theory. A quantitative criterion for assessing the accuracy thus achieved is proposed. The resulting methodology is demonstrated in the specific case of cyanin (cyanidin-3-glucoside) in water solution.

Classical Electrodynamics: Problems with solutions; Problems with solutions

NASA Astrophysics Data System (ADS)

Likharev, Konstantin K.

2018-06-01

l Advanced Physics is a series comprising four parts: Classical Mechanics, Classical Electrodynamics, Quantum Mechanics and Statistical Mechanics. Each part consists of two volumes, Lecture notes and Problems with solutions, further supplemented by an additional collection of test problems and solutions available to qualifying university instructors. This volume, Classical Electrodynamics: Lecture notes is intended to be the basis for a two-semester graduate-level course on electricity and magnetism, including not only the interaction and dynamics charged point particles, but also properties of dielectric, conducting, and magnetic media. The course also covers special relativity, including its kinematics and particle-dynamics aspects, and electromagnetic radiation by relativistic particles.

On the classification of buoyancy-driven chemo-hydrodynamic instabilities of chemical fronts.

PubMed

D'Hernoncourt, J; Zebib, A; De Wit, A

2007-03-01

Exothermic autocatalytic fronts traveling in the gravity field can be deformed by buoyancy-driven convection due to solutal and thermal contributions to changes in the density of the product versus the reactant solutions. We classify the possible instability mechanisms, such as Rayleigh-Benard, Rayleigh-Taylor, and double-diffusive mechanisms known to operate in such conditions in a parameter space spanned by the corresponding solutal and thermal Rayleigh numbers. We also discuss a counterintuitive instability leading to buoyancy-driven deformation of statically stable fronts across which a solute-light and hot solution lies on top of a solute-heavy and colder one. The mechanism of this chemically driven instability lies in the coupling of a localized reaction zone and of differential diffusion of heat and mass. Dispersion curves of the various cases are analyzed. A discussion of the possible candidates of autocatalytic reactions and experimental conditions necessary to observe the various instability scenarios is presented.

The effects of solution treatment on the mechanical properties of age-hardened A-286 bar stock at elevated and cryogenic temperature

NASA Technical Reports Server (NTRS)

Montano, J. W.

1972-01-01

The mechanical properties are presented of solution treated and age hardened A-286 corrosion resistant steel bar stock. Material solution treated at 899 C or 982 C, each followed by an age hardening treatment of 718 C, was evaluated. Test specimens manufactured from 1.50 inch (3.81 cm) diameter bar stock were tested at temperatures from +649 C to -253 C. The test data indicated excellent tensile, yield, elongation and reduction-in-area properties at all testing temperatures for both solution treated and aged materials. Cryogenic temperature notched tensile, impact, and shear tests indicated excellent notch strength, ductility, and shear values. There was very little difference in the mechanical properties of the two solution treated and aged materials. The only exception was that the 962 C solution treated and aged material had superior stress rupture properties at 649 C.

Multi-agent systems design for aerospace applications

NASA Astrophysics Data System (ADS)

Waslander, Steven L.

2007-12-01

Engineering systems with independent decision makers are becoming increasingly prevalent and present many challenges in coordinating actions to achieve systems goals. In particular, this work investigates the applications of air traffic flow control and autonomous vehicles as motivation to define algorithms that allow agents to agree to safe, efficient and equitable solutions in a distributed manner. To ensure system requirements will be satisfied in practice, each method is evaluated for a specific model of agent behavior, be it cooperative or non-cooperative. The air traffic flow control problem is investigated from the point of view of the airlines, whose costs are directly affected by resource allocation decisions made by the Federal Aviation Administration in order to mitigate traffic disruptions caused by weather. Airlines are first modeled as cooperative, and a distributed algorithm is presented with various global cost metrics which balance efficient and equitable use of resources differently. Next, a competitive airline model is assumed and two market mechanisms are developed for allocating contested airspace resources. The resource market mechanism provides a solution for which convergence to an efficient solution can be guaranteed, and each airline will improve on the solution that would occur without its inclusion in the decision process. A lump-sum market is then introduced as an alternative mechanism, for which efficiency loss bounds exist if airlines attempt to manipulate prices. Initial convergence results for lump-sum markets are presented for simplified problems with a single resource. To validate these algorithms, two air traffic flow models are developed which extend previous techniques, the first a convenient convex model made possible by assuming constant velocity flow, and the second a more complex flow model with full inflow, velocity and rerouting control. Autonomous vehicle teams are envisaged for many applications including mobile sensing and search and rescue. To enable these high-level applications, multi-vehicle collision avoidance is solved using a cooperative, decentralized algorithm. For the development of coordination algorithms for autonomous vehicles, the Stanford Testbed of Autonomous Rotorcraft for Multi-Agent Control (STARMAC) is presented. This testbed provides significant advantages over other aerial testbeds due to its small size and low maintenance requirements.

Mechanism for suppression of radiation-induced segregation by oversized solute addition in austenitic stainless steel

NASA Astrophysics Data System (ADS)

Hackett, Micah Jeremiah

The objective of this thesis is to quantify the effect of oversized solutes on radiation-induced segregation in austenitic stainless steels and to determine the mechanism of this effect. Zr or Hf additions to austenitic stainless steels demonstrated a reduction in radiation-induced segregation of Cr and Ni at the grain boundary after proton irradiation at 400°C and 500°C to low doses, but the solute effect disappeared at higher doses. Rate theory modeling of RIS was extended to incorporate a solute-vacancy trapping mechanism to predict the effect of solutes on RIS. The model showed that RIS is most sensitive to the solute-vacancy binding energy. First principles calculations were used to determine a binding energy of 1.08 eV for Zr and 0.71 eV for Hf. Model and experiment agreed in showing suppression of Cr depletion at doses of 3 dpa at 400°C and 1 dpa at 500°C, and experimental results were consistent with the model in showing greater effectiveness of Zr relative to Hf due to a larger binding energy. The dislocation loop microstructure was measured at 400°C, 3 and 7 dpa, and a significant decrease in loop density and total loop line length in the oversized solute alloys relative to the reference alloys. The loop microstructure results were consistent with RIS results by confirming enhanced recombination of point defects by solute-vacancy trapping. Increases in RIS with dose indicated a loss of solute effectiveness, which was consistent with an observed increase in loop line length from 3 to 7 dpa. The loss of solute effectiveness at high dose is attributed to a loss of oversized solute from the matrix due to coarsening of carbide precipitates. X-ray diffraction identified a microstructure with ZrC or HfC precipitates prior to irradiation. Precipitate coarsening was identified as the most likely mechanism for the loss of solute effectiveness on RIS by the following: (1) diffusion analysis suggested significant solute diffusion by the vacancy flux to precipitate surfaces on the time scales of proton irradiations, and (2) atom probe measurements confirmed the loss of oversized solute in solution as a function of irradiation dose. RIS measurements and subsequent analyses were consistent with the solute-vacancy trapping process as the mechanism for enhanced recombination and suppression of RIS.

Modular structure of the full-length DNA gyrase B subunit revealed by small-angle X-ray scattering.

PubMed

Costenaro, Lionel; Grossmann, J Günter; Ebel, Christine; Maxwell, Anthony

2007-03-01

DNA gyrase, the only topoisomerase able to introduce negative supercoils into DNA, is essential for bacterial transcription and replication; absent from humans, it is a successful target for antibacterials. From biophysical experiments in solution, we report a structural model at approximately 12-15 A resolution of the full-length B subunit (GyrB). Analytical ultracentrifugation shows that GyrB is mainly a nonglobular monomer. Ab initio modeling of small-angle X-ray scattering data for GyrB consistently yields a "tadpole"-like envelope. It allows us to propose an organization of GyrB into three domains-ATPase, Toprim, and Tail-based on their crystallographic and modeled structures. Our study reveals the modular organization of GyrB and points out its potential flexibility, needed during the gyrase catalytic cycle. It provides important insights into the supercoiling mechanism by gyrase and suggests new lines of research.

Dynamically controlled crystallization method and apparatus and crystals obtained thereby

NASA Technical Reports Server (NTRS)

Arnowitz, Leonard (Inventor); Steinberg, Emanuel (Inventor)

1999-01-01

A method and apparatus for dynamically controlling the crystallization of proteins including a crystallization chamber or chambers for holding a protein in a salt solution, one or more salt solution chambers, two communication passages respectively coupling the crystallization chamber with each of the salt solution chambers, and transfer mechanisms configured to respectively transfer salt solution between each of the salt solution chambers and the crystallization chamber. The transfer mechanisms are interlocked to maintain the volume of salt solution in the crystallization chamber substantially constant. Salt solution of different concentrations is transferred into and out of the crystallization chamber to adjust the salt concentration in the crystallization chamber to achieve precise control of the crystallization process.

Effect of gamma radiation on the physico-chemical properties of alginate-based films and beads

NASA Astrophysics Data System (ADS)

Huq, Tanzina; Khan, Avik; Dussault, Dominic; Salmieri, Stephane; Khan, Ruhul A.; Lacroix, Monique

2012-08-01

Alginate solution (3%, w/v) was prepared using deionized water from its powder. Then the solution was exposed to gamma radiation (0.1-25 kGy). The alginate films were prepared by solution casting. It was found that gamma radiation has strong effect on alginate solution. At low doses, mechanical strength of the alginate films improved but after 5 kGy dose, the strength started to decrease. The mechanism of alginate radiolysis in aqueous solution is discussed. Film formation was not possible from alginate solution at doses >5 kGy. The mechanical properties such as puncture strength (PS), puncture deformation (PD), viscoelasticity (Y) coefficient of the un-irradiated films were investigated. The values of PS, PD and Y coefficient of the films were 333 N/mm, 3.20 mm and 27%, respectively. Alginate beads were prepared from 3% alginate solution (w/v) by ionotropic gelation method in 5% CaCl2 solution. The rate of gel swelling improved in irradiated alginate-based beads at low doses (up to 0.5 kGy).

Mechanically triggered solute uptake in soft contact lenses.

PubMed

Tavazzi, Silvia; Ferraro, Lorenzo; Fagnola, Matteo; Cozza, Federica; Farris, Stefano; Bonetti, Simone; Simonutti, Roberto; Borghesi, Alessandro

2015-06-01

Molecular arrangement plays a role in the diffusion of water and solutes across soft contact lenses. In particular, the uptake of solutes in hydrated contact lenses can occur as long as free water is available for diffusion. In this work, we investigated the effect of mechanical vibrations of low frequency (200 Hz) on the solute uptake. Hyaluronan, a polysaccharide of ophthalmic use, was taken as example of solute of interest. For a specific water-hydrated hydrogel material, differential scanning calorimetry experiments showed that a large fraction of the hydration water accounted for loosely-bound water, both before and after one week of daily-wear of the lenses. The size (of the order of magnitude of few hundreds of nanometers) of hyaluronan in aqueous solution was found to be less than the size of the pores of the lens observed by scanning electron microscopy. However, solute uptake in already-hydrated lenses was negligible by simple immersion, while a significant increase occurred under mechanical vibrations of 200 Hz, thus providing experimental evidence of mechanically triggered enhanced solute uptake, which is attributed to the release of interfacial loosely-bound water. Also other materials were taken into consideration. However, the effectiveness of mechanical vibrations for hyaluronan uptake is restricted to lenses containing interfacial loosely-bound water. Indeed, loosely-bound water is expected to be bound to the polymer with bonding energies of the order of magnitude of 10-100 J/g, which are compatible with the energy input supplied by the vibrations. Copyright © 2015 Elsevier B.V. All rights reserved.

Exact solutions of the Wheeler–DeWitt equation and the Yamabe construction

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

Ita III, Eyo Eyo, E-mail: ita@usna.edu; Soo, Chopin, E-mail: cpsoo@mail.ncku.edu.tw

Exact solutions of the Wheeler–DeWitt equation of the full theory of four dimensional gravity of Lorentzian signature are obtained. They are characterized by Schrödinger wavefunctionals having support on 3-metrics of constant spatial scalar curvature, and thus contain two full physical field degrees of freedom in accordance with the Yamabe construction. These solutions are moreover Gaussians of minimum uncertainty and they are naturally associated with a rigged Hilbert space. In addition, in the limit the regulator is removed, exact 3-dimensional diffeomorphism and local gauge invariance of the solutions are recovered.

Full On-Device Stay Points Detection in Smartphones for Location-Based Mobile Applications.

PubMed

Pérez-Torres, Rafael; Torres-Huitzil, César; Galeana-Zapién, Hiram

2016-10-13

The tracking of frequently visited places, also known as stay points, is a critical feature in location-aware mobile applications as a way to adapt the information and services provided to smartphones users according to their moving patterns. Location based applications usually employ the GPS receiver along with Wi-Fi hot-spots and cellular cell tower mechanisms for estimating user location. Typically, fine-grained GPS location data are collected by the smartphone and transferred to dedicated servers for trajectory analysis and stay points detection. Such Mobile Cloud Computing approach has been successfully employed for extending smartphone's battery lifetime by exchanging computation costs, assuming that on-device stay points detection is prohibitive. In this article, we propose and validate the feasibility of having an alternative event-driven mechanism for stay points detection that is executed fully on-device, and that provides higher energy savings by avoiding communication costs. Our solution is encapsulated in a sensing middleware for Android smartphones, where a stream of GPS location updates is collected in the background, supporting duty cycling schemes, and incrementally analyzed following an event-driven paradigm for stay points detection. To evaluate the performance of the proposed middleware, real world experiments were conducted under different stress levels, validating its power efficiency when compared against a Mobile Cloud Computing oriented solution.

Mineralization of pyrrole, a recalcitrant heterocyclic compound, by electrochemical method: Multi-response optimization and degradation mechanism.

PubMed

Hiwarkar, Ajay Devidas; Singh, Seema; Srivastava, Vimal Chandra; Mall, Indra Deo

2017-08-01

In this study, the electrochemical (EC) oxidation of a recalcitrant heterocyclic compound namely pyrrole has been reported using platinum coated titanium (Pt/Ti) electrodes. Response surface methodology (RSM) comprising of full factorial central composite design (CCD) with four factors and five levels has been used to examine the effects of different operating parameters such as current density (j), aqueous solution pH, conductivity (k) and treatment time (t) in an EC batch reactor. Pyrrole mineralization in aqueous solution was examined with multiple responses such as chemical oxygen demand (COD) (response, Y 1 ) and specific energy consumption (SEC) in kWh/kg of COD removed (response, Y 2 ). During multiple response optimization, the desirability function approach was employed to concurrently maximize Y 1 and minimize Y 2 . At the optimum condition, 82.9% COD removal and 7.7 kWh/kg of COD removed were observed. Degradation mechanism of pyrrole in wastewater was elucidated at the optimum condition of treatment by using UV-visible spectroscopy, Fourier transformed infra-red spectroscopy (FTIR), cyclic voltammetry (CV), ion chromatography (IC), higher performance liquid chromatography (HPLC) and gas chromatography-mass spectroscopy (GC-MS). The degradation pathway of pyrrole was proposed on the basis of the various analysis. Copyright © 2017 Elsevier Ltd. All rights reserved.

Continuum models of cohesive stochastic swarms: The effect of motility on aggregation patterns

NASA Astrophysics Data System (ADS)

Hughes, Barry D.; Fellner, Klemens

2013-10-01

Mathematical models of swarms of moving agents with non-local interactions have many applications and have been the subject of considerable recent interest. For modest numbers of agents, cellular automata or related algorithms can be used to study such systems, but in the present work, instead of considering discrete agents, we discuss a class of one-dimensional continuum models, in which the agents possess a density ρ(x,t) at location x at time t. The agents are subject to a stochastic motility mechanism and to a global cohesive inter-agent force. The motility mechanisms covered include classical diffusion, nonlinear diffusion (which may be used to model, in a phenomenological way, volume exclusion or other short-range local interactions), and a family of linear redistribution operators related to fractional diffusion equations. A variety of exact analytic results are discussed, including equilibrium solutions and criteria for unimodality of equilibrium distributions, full time-dependent solutions, and transitions between asymptotic collapse and asymptotic escape. We address the behaviour of the system for diffusive motility in the low-diffusivity limit for both smooth and singular interaction potentials and show how this elucidates puzzling behaviour in fully deterministic non-local particle interaction models. We conclude with speculative remarks about extensions and applications of the models.

On the role of covariance information for GRACE K-band observations in the Celestial Mechanics Approach

NASA Astrophysics Data System (ADS)

Bentel, Katrin; Meyer, Ulrich; Arnold, Daniel; Jean, Yoomin; Jäggi, Adrian

2017-04-01

The Astronomical Institute at the University of Bern (AIUB) derives static and time-variable gravity fields by means of the Celestial Mechanics Approach (CMA) from GRACE (level 1B) data. This approach makes use of the close link between orbit and gravity field determination. GPS-derived kinematic GRACE orbit positions, inter-satellite K-band observations, which are the core observations of GRACE, and accelerometer data are combined to rigorously estimate orbit and spherical harmonic gravity field coefficients in one adjustment step. Pseudo-stochastic orbit parameters are set up to absorb unmodeled noise. The K-band range measurements in along-track direction lead to a much higher correlation of the observations in this direction compared to the other directions and thus, to north-south stripes in the unconstrained gravity field solutions, so-called correlated errors. By using a full covariance matrix for the K-band observations the correlation can be taken into account. One possibility is to derive correlation information from post-processing K-band residuals. This is then used in a second iteration step to derive an improved gravity field solution. We study the effects of pre-defined covariance matrices and residual-derived covariance matrices on the final gravity field product with the CMA.

Mechanical Properties of Additively Manufactured Thick Honeycombs.

PubMed

Hedayati, Reza; Sadighi, Mojtaba; Mohammadi Aghdam, Mohammad; Zadpoor, Amir Abbas

2016-07-23

Honeycombs resemble the structure of a number of natural and biological materials such as cancellous bone, wood, and cork. Thick honeycomb could be also used for energy absorption applications. Moreover, studying the mechanical behavior of honeycombs under in-plane loading could help understanding the mechanical behavior of more complex 3D tessellated structures such as porous biomaterials. In this paper, we study the mechanical behavior of thick honeycombs made using additive manufacturing techniques that allow for fabrication of honeycombs with arbitrary and precisely controlled thickness. Thick honeycombs with different wall thicknesses were produced from polylactic acid (PLA) using fused deposition modelling, i.e., an additive manufacturing technique. The samples were mechanically tested in-plane under compression to determine their mechanical properties. We also obtained exact analytical solutions for the stiffness matrix of thick hexagonal honeycombs using both Euler-Bernoulli and Timoshenko beam theories. The stiffness matrix was then used to derive analytical relationships that describe the elastic modulus, yield stress, and Poisson's ratio of thick honeycombs. Finite element models were also built for computational analysis of the mechanical behavior of thick honeycombs under compression. The mechanical properties obtained using our analytical relationships were compared with experimental observations and computational results as well as with analytical solutions available in the literature. It was found that the analytical solutions presented here are in good agreement with experimental and computational results even for very thick honeycombs, whereas the analytical solutions available in the literature show a large deviation from experimental observation, computational results, and our analytical solutions.

Automated Simplification of Full Chemical Mechanisms

NASA Technical Reports Server (NTRS)

Norris, A. T.

1997-01-01

A code has been developed to automatically simplify full chemical mechanisms. The method employed is based on the Intrinsic Low Dimensional Manifold (ILDM) method of Maas and Pope. The ILDM method is a dynamical systems approach to the simplification of large chemical kinetic mechanisms. By identifying low-dimensional attracting manifolds, the method allows complex full mechanisms to be parameterized by just a few variables; in effect, generating reduced chemical mechanisms by an automatic procedure. These resulting mechanisms however, still retain all the species used in the full mechanism. Full and skeletal mechanisms for various fuels are simplified to a two dimensional manifold, and the resulting mechanisms are found to compare well with the full mechanisms, and show significant improvement over global one step mechanisms, such as those by Westbrook and Dryer. In addition, by using an ILDM reaction mechanism in a CID code, a considerable improvement in turn-around time can be achieved.

Early Paleogene Orbital Variations in Atmospheric CO2 and New Astronomical Solutions

NASA Astrophysics Data System (ADS)

Zeebe, R. E.

2017-12-01

Geologic records across the globe show prominent variations on orbital time scales during numerous epochs going back hundreds of millions of years. The origin of the Milankovic cycles are variations in orbital parameters of the bodies of the Solar System. On long time scales, the orbital variations can not be computed analytically because of the chaotic nature of the Solar System. Thus, numerical solutions are used to estimate changes in, e.g., Earth's orbital parameters in the past. The orbital solutions represent the backbone of cyclostratigraphy and astrochronology, now widely used in geology and paleoclimatology. Hitherto only two solutions for Earth's eccentricity appear to be used in paleoclimate studies, provided by two different groups that integrated the full Solar System equations over the past >100 Myr. In this presentation, I will touch on the basic physics behind, and present new results of, accurate Solar System integrations for Earth's eccentricity over the past hundred million years. I will discuss various limitations within the framework of the present simulations and compare the results to existing solutions. Furthermore, I will present new results from practical applications of such orbital solutions, including effects of orbital forcing on coupled climate- and carbon cycle variations. For instance, we have recently revealed a mechanism for a large lag between changes in carbon isotope ratios and eccentricity at the 400-kyr period, which has been observed in Paleocene, Oligocene, and Miocene sections. Finally, I will present the first estimates of orbital-scale variations in atmospheric CO2 during the early Paleogene.

Comment on ``Turbulent equipartition theory of toroidal momentum pinch'' [Phys. Plasmas 15, 055902 (2008)

NASA Astrophysics Data System (ADS)

Peeters, A. G.; Angioni, C.; Strintzi, D.

2009-03-01

The comment addresses questions raised on the derivation of the momentum pinch velocity due to the Coriolis drift effect [A. G. Peeters et al., Phys. Rev. Lett. 98, 265003 (2007)]. These concern the definition of the gradient, and the scaling with the density gradient length. It will be shown that the turbulent equipartition mechanism is included within the derivation using the Coriolis drift, with the density gradient scaling being the consequence of drift terms not considered in [T. S. Hahm et al., Phys. Plasmas 15, 055902 (2008)]. Finally the accuracy of the analytic models is assessed through a comparison with the full gyrokinetic solution.

New control strategies for longwall armored face conveyors

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

Broadfoot, A.R.; Betz, R.E.

1998-03-01

This paper investigates a new control approach for longwall armored face conveyors (AFC`s) using variable-speed drives (VSD`s). Traditionally, AFC`s have used fixed-speed or two-speed motors, with various mechanical solutions employed to try to solve the problems that this causes. The VSD approach to the control problem promises to solve all the significant problems associated with the control of AFC`s. This paper will present the control algorithms developed for a VSD-based AFC drive system and demonstrate potential performance via computer simulation. A full discussion of the problems involved with the control of AFC`s can be found in the companion paper.

Completing the puzzle: AOLI full-commissioning fresh results and AIV innovations

NASA Astrophysics Data System (ADS)

Velasco, S.; Colodro-Conde, C.; López, R. L.; Oscoz, A.; Valdivia, J. J. F.; Rebolo, R.; Femenía, B.; King, D. L.; Labadie, L.; Mackay, C.; Muthusubramanian, B.; Pérez-Garrido, A.; Puga, M.; Rodríguez-Coira, G.; Rodríguez-Ramos, L. F.; Rodríguez-Ramos, J. M.

2017-03-01

The Adaptive Optics Lucky Imager (AOLI) is a new instrument designed to combine adaptive optics (AO) and lucky imaging (LI) techniques to deliver high spatial resolution in the visible, about 20 mas, from ground-based telescopes. Here we present details of the integration and verification phases explaining the defiance that we have faced and the innovative and versatile solution of modular integration for each of its subsystems that we have developed. Modularity seems a clue key for opto-mechanical integration success in the extremely-big telescopes era. We present here the very fresh preliminary results after its first fully-working observing run on the WHT.

Patterns through elastic instabilities, from thin sheets to twisted ribbons

NASA Astrophysics Data System (ADS)

Damman, Pascal

Sheets embedded in a given shape by external forces store the exerted work in elastic deformations. For pure tensile forces, the work is stored as stretching energy. When the forces are compressive, several ways to store the exerted work, combining stretching and bending deformations can be explored. For large deflections, the ratio of bending, Eh3ζ2 /L4 and stretching, Ehζ4 /L4 energies, suggests that strain-free solutions should be favored for thin sheets, provided ζ2 >>h2 (where E , ζ , Land h are the elastic modulus, the deflection, a characteristic sheet size and its thickness). For uniaxially constrained sheets deriving from the Elastica, strain-free solutions are obvious, i.e., buckles, folds or wrinkles grow to absorb the stress of compression. In contrast, crumpled sheets exhibit ``origami-like'' solutions usually described as an assembly of flat polygonal facets delimitated by ridges focusing strains are observed. This type of solutions is particularly interesting since a faceted morphology is isometric to the undeformed sheet, except at those narrow ridges. In some cases however, the geometric constraints imposed by the external forces do not allow solutions with negligible strain in the deformed state. For instance, considering a circular sheet on a small drop, so thin that bending becomes negligible, i.e., Eh3 / γL2 << 1 . The capillary tension, γ at the edge forces the sheet to follow the spherical shape of the drop. Depending on the magnitude of the capillary tension with respect to the stretching modulus, such a sheet on a sphere can be in full tension or subjected to azimuthal compression. These spherical solutions could generate a hoop stress of compression within a small strip at the sheet's edge. The mechanical response of the sheet will generate tiny wrinkles decorating the edge to relax the compression stress while keeping its spherical shape. Finally, twisting a paper ribbon under high tension spontaneously produces helicoidal shapes that also reflect stretching and bending deformations. When the tension is progressively relieved, longitudinal and transverse compressive stresses build. To relax the longitudinal stress while keeping the helicoid shape, the ribbons produce wrinkles that ultimately becomes sharp folds similar to the ridge singularities observed in crumpled paper. The relaxation of the transverse compression stress produces cylindrical solutions. All these examples illustrates the natural tendency of an elastic sheet to stay as close as possible to the imposed shape, i.e. flat, spherical, helicoid. The mechanical response of the elastic sheet aims to relieve the compressive stress by growing a given micro-structure, i.e. wrinkles, singularities. In this talk, we will explore the general mechanisms at work, based on geometry and a competition between various energy terms, involving stretching and bending modes.

Studies on the retention mechanism of solutes in hydrophilic interaction chromatography using stoichiometric displacement theory I. The linear relationship of lgk' vs. lg[H2O].

PubMed

Wang, Fei; Yang, Fan; Tian, Yang; Liu, Jiawei; Shen, Jiwei; Bai, Quan

2018-01-01

A stoichiometric displacement model for retention (SDM-R) of small solutes and proteins based on hydrophilic interaction chromatography (HILIC) was presented. A linear equation that related the logarithm of the capacity factor of the solute to the logarithm of the concentration of water in the mobile phase was derived. The stoichiometric displacement parameters, Z (the number of water molecules required to displace a solute from ligands) and lgI (containing a number of constants that relate to the affinity of solute to the ligands) could be obtained from the slope and the intercept of the linear plots of lgk' vs. lg[H 2 O]. The retention behaviors and retention mechanism of 15 kinds of small solutes and 6 kinds of proteins on 5 kinds HILIC columns with different ligands were investigated with SDM-R in typical range of water concentration in mobile phase. A good linear relationship between lgk' and lg[H 2 O] demonstrated that the most rational retention mechanism of solute in HILIC was a stoichiometric displacement process between solute and solvent molecules with water as displacing agents, which was not only valid for small solutes, but also could be used to explain the retention mechanism of biopolymers in HILIC. Comparing with the partition and adsorption models in HILIC, SDM-R was superior to them. Copyright © 2017 Elsevier B.V. All rights reserved.

Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models.

PubMed

Li, Bo; Zhao, Yanxiang

2013-01-01

Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interaction energy, the solute-solvent interfacial energy, the solute-solvent van der Waals interaction energy, and the electrostatic energy. In recent years, the sharp-interface version of the variational implicit-solvent model has been developed and used for numerical computations of molecular solvation. In this work, we propose a diffuse-interface version of the variational implicit-solvent model with solute molecular mechanics. We also analyze both the sharp-interface and diffuse-interface models. We prove the existence of free-energy minimizers and obtain their bounds. We also prove the convergence of the diffuse-interface model to the sharp-interface model in the sense of Γ-convergence. We further discuss properties of sharp-interface free-energy minimizers, the boundary conditions and the coupling of the Poisson-Boltzmann equation in the diffuse-interface model, and the convergence of forces from diffuse-interface to sharp-interface descriptions. Our analysis relies on the previous works on the problem of minimizing surface areas and on our observations on the coupling between solute molecular mechanical interactions with the continuum solvent. Our studies justify rigorously the self consistency of the proposed diffuse-interface variational models of implicit solvation.

A new approximation for pore pressure accumulation in marine sediment due to water waves

NASA Astrophysics Data System (ADS)

Jeng, D.-S.; Seymour, B. R.; Li, J.

2007-01-01

The residual mechanism of wave-induced pore water pressure accumulation in marine sediments is re-examined. An analytical approximation is derived using a linear relation for pore pressure generation in cyclic loading, and mistakes in previous solutions (Int. J. Numer. Anal. Methods Geomech. 2001; 25:885-907; J. Offshore Mech. Arctic Eng. (ASME) 1989; 111(1):1-11) are corrected. A numerical scheme is then employed to solve the case with a non-linear relation for pore pressure generation. Both analytical and numerical solutions are verified with experimental data (Laboratory and field investigation of wave-sediment interaction. Joseph H. Defrees Hydraulics Laboratory, School of Civil and Environmental Engineering, Cornell University, Ithaca, NY, 1983), and provide a better prediction of pore pressure accumulation than the previous solution (J. Offshore Mech. Arctic Eng. (ASME) 1989; 111(1):1-11). The parametric study concludes that the pore pressure accumulation and use of full non-linear relation of pore pressure become more important under the following conditions: (1) large wave amplitude, (2) longer wave period, (3) shallow water, (4) shallow soil and (5) softer soils with a low consolidation coefficient. Copyright

Symmetric solitonic excitations of the (1 + 1)-dimensional Abelian-Higgs classical vacuum.

PubMed

Diakonos, F K; Katsimiga, G C; Maintas, X N; Tsagkarakis, C E

2015-02-01

We study the classical dynamics of the Abelian-Higgs model in (1 + 1) space-time dimensions for the case of strongly broken gauge symmetry. In this limit the wells of the potential are almost harmonic and sufficiently deep, presenting a scenario far from the associated critical point. Using a multiscale perturbation expansion, the equations of motion for the fields are reduced to a system of coupled nonlinear Schrödinger equations. Exact solutions of the latter are used to obtain approximate analytical solutions for the full dynamics of both the gauge and Higgs field in the form of oscillons and oscillating kinks. Numerical simulations of the exact dynamics verify the validity of these solutions. We explore their persistence for a wide range of the model's single parameter, which is the ratio of the Higgs mass (m(H)) to the gauge-field mass (m(A)). We show that only oscillons oscillating symmetrically with respect to the "classical vacuum," for both the gauge and the Higgs field, are long lived. Furthermore, plane waves and oscillating kinks are shown to decay into oscillon-like patterns, due to the modulation instability mechanism.

A simulation-based study of HighSpeed TCP and its deployment

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

Souza, Evandro de

2003-05-01

The current congestion control mechanism used in TCP has difficulty reaching full utilization on high speed links, particularly on wide-area connections. For example, the packet drop rate needed to fill a Gigabit pipe using the present TCP protocol is below the currently achievable fiber optic error rates. HighSpeed TCP was recently proposed as a modification of TCP's congestion control mechanism to allow it to achieve reasonable performance in high speed wide-area links. In this research, simulation results showing the performance of HighSpeed TCP and the impact of its use on the present implementation of TCP are presented. Network conditions includingmore » different degrees of congestion, different levels of loss rate, different degrees of bursty traffic and two distinct router queue management policies were simulated. The performance and fairness of HighSpeed TCP were compared to the existing TCP and solutions for bulk-data transfer using parallel streams.« less

Quantitative Raman spectroscopy as a tool to study the kinetics and formation mechanism of carbonates.

PubMed

Bonales, L J; Muñoz-Iglesias, V; Santamaría-Pérez, D; Caceres, M; Fernandez-Remolar, D; Prieto-Ballesteros, O

2013-12-01

We have carried out a systematic study of abiotic precipitation at different temperatures of several Mg and Ca carbonates (calcite, nesquehonite, hydrocalcite) present in carbonaceous chondrites. This study highlights the capability of Raman spectroscopy as a primary tool for performing full mineralogical analysis. The precipitation reaction and the structure of the resulting carbonates were monitored and identified with Raman spectroscopy. Raman spectroscopy enabled us to confirm that the precipitation reaction is very fast (minutes) when Ca(II) is present in the solution, whereas for Mg(II) such reactions developed at rather slow rates (weeks). We also observed that both the composition and the reaction mechanisms depended on temperature, which might help to clarify several issues in the fields of planetology and geology, because of the environmental implications of these carbonates on both terrestrial and extraterrestrial objects. Copyright © 2013 Elsevier B.V. All rights reserved.

Asymptotic investigations into the `fluid mechanical sewing machine'

NASA Astrophysics Data System (ADS)

Blount, Maurice; Lister, John

2008-11-01

The fall of a slender viscous thread from a nozzle onto a moving horizontal belt exhibits a wide range of behaviour. Steady motion is observed above a critical belt speed. Below this speed the thread undergoes a buckling instability, and lays down on the belt a variety of stable, periodic patterns referred to as a `fluid mechanical sewing machine'. We expand on previous theoretical progress [1] by including the effects arising from the resistance of the thread to bending. While the bending resistance of a slender viscous thread is small, under certain circumstances it has a dominant effect. We work in the asymtotic limit of a slender thread, and investigate the full range of steady solutions. An asymptotic refinement to the estimate derived in [1] for the onset of buckling instability is presented, and the behaviour of the thread near onset is discussed. [1] S. Chiu-Webster & J.R. Lister, J. Fluid Mech. 569, 89-111.

Degradation of creatinine using boron-doped diamond electrode: Statistical modeling and degradation mechanism.

PubMed

Zhang, Zhefeng; Xian, Jiahui; Zhang, Chunyong; Fu, Degang

2017-09-01

This study investigated the degradation performance and mechanism of creatinine (a urine metabolite) with boron-doped diamond (BDD) anodes. Experiments were performed using a synthetic creatinine solution containing two supporting electrolytes (NaCl and Na 2 SO 4 ). A three-level central composite design was adopted to optimize the degradation process, a mathematical model was thus constructed and used to explore the optimum operating conditions. A maximum mineralization percentage of 80% following with full creatinine removal had been achieved within 120 min of electrolysis, confirming the strong oxidation capability of BDD anodes. Moreover, the results obtained suggested that supporting electrolyte concentration should be listed as one of the most important parameters in BDD technology. Lastly, based on the results from quantum chemistry calculations and LC/MS analyses, two different reaction pathways which governed the electrocatalytic oxidation of creatinine irrespective of the supporting electrolytes were identified. Copyright © 2017 Elsevier Ltd. All rights reserved.

Validity of Miles Equation in Predicting Propellant Slosh Damping in Baffled Tanks at Variable Slosh Amplitude

NASA Technical Reports Server (NTRS)

Yang, H. Q.; West, Jeff

2018-01-01

Determination of slosh damping is a very challenging task as there is no analytical solution. The damping physics involves the vorticity dissipation which requires the full solution of the nonlinear Navier-Stokes equations. As a result, previous investigations were mainly carried out by extensive experiments. A systematical study is needed to understand the damping physics of baffled tanks, to identify the difference between the empirical Miles equation and experimental measurements, and to develop new semi-empirical relations to better represent the real damping physics. The approach of this study is to use Computational Fluid Dynamics (CFD) technology to shed light on the damping mechanisms of a baffled tank. First, a 1-D Navier-Stokes equation representing different length scales and time scales in the baffle damping physics is developed and analyzed. Loci-STREAM-VOF, a well validated CFD solver developed at NASA MSFC, is applied to study the vorticity field around a baffle and around the fluid-gas interface to highlight the dissipation mechanisms at different slosh amplitudes. Previous measurement data is then used to validate the CFD damping results. The study found several critical parameters controlling fluid damping from a baffle: local slosh amplitude to baffle thickness (A/t), surface liquid depth to tank radius (d/R), local slosh amplitude to baffle width (A/W); and non-dimensional slosh frequency. The simulation highlights three significant damping regimes where different mechanisms dominate. The study proves that the previously found discrepancies between Miles equation and experimental measurement are not due to the measurement scatter, but rather due to different damping mechanisms at various slosh amplitudes. The limitations on the use of Miles equation are discussed based on the flow regime.

Investigation of Damping Physics and CFD Tool Validation for Simulation of Baffled Tanks at Variable Slosh Amplitude

NASA Technical Reports Server (NTRS)

Yang, H. Q.; West, Jeff

2016-01-01

Determination of slosh damping is a very challenging task as there is no analytical solution. The damping physics involves the vorticity dissipation which requires the full solution of the nonlinear Navier-Stokes equations. As a result, previous investigations were mainly carried out by extensive experiments. A systematical study is needed to understand the damping physics of baffled tanks, to identify the difference between the empirical Miles equation and experimental measurements, and to develop new semi-empirical relations to better represent the real damping physics. The approach of this study is to use Computational Fluid Dynamics (CFD) technology to shed light on the damping mechanisms of a baffled tank. First, a 1-D Navier-Stokes equation representing different length scales and time scales in the baffle damping physics is developed and analyzed. Loci-STREAM-VOF, a well validated CFD solver developed at NASA MSFC, is applied to study the vorticity field around a baffle and around the fluid-gas interface to highlight the dissipation mechanisms at different slosh amplitudes. Previous measurement data is then used to validate the CFD damping results. The study found several critical parameters controlling fluid damping from a baffle: local slosh amplitude to baffle thickness (A/t), surface liquid depth to tank radius (d/R), local slosh amplitude to baffle width (A/W); and non-dimensional slosh frequency. The simulation highlights three significant damping regimes where different mechanisms dominate. The study proves that the previously found discrepancies between Miles equation and experimental measurement are not due to the measurement scatter, but rather due to different damping mechanisms at various slosh amplitudes. The limitations on the use of Miles equation are discussed based on the flow regime.

Hamilton's Principle and Approximate Solutions to Problems in Classical Mechanics

ERIC Educational Resources Information Center

Schlitt, D. W.

1977-01-01

Shows how to use the Ritz method for obtaining approximate solutions to problems expressed in variational form directly from the variational equation. Application of this method to classical mechanics is given. (MLH)

Structure of an E. coli integral membrane sulfurtransferase and its structural transition upon SCN− binding defined by EPR-based hybrid method

PubMed Central

Ling, Shenglong; Wang, Wei; Yu, Lu; Peng, Junhui; Cai, Xiaoying; Xiong, Ying; Hayati, Zahra; Zhang, Longhua; Zhang, Zhiyong; Song, Likai; Tian, Changlin

2016-01-01

Electron paramagnetic resonance (EPR)-based hybrid experimental and computational approaches were applied to determine the structure of a full-length E. coli integral membrane sulfurtransferase, dimeric YgaP, and its structural and dynamic changes upon ligand binding. The solution NMR structures of the YgaP transmembrane domain (TMD) and cytosolic catalytic rhodanese domain were reported recently, but the tertiary fold of full-length YgaP was not yet available. Here, systematic site-specific EPR analysis defined a helix-loop-helix secondary structure of the YagP-TMD monomers using mobility, accessibility and membrane immersion measurements. The tertiary folds of dimeric YgaP-TMD and full-length YgaP in detergent micelles were determined through inter- and intra-monomer distance mapping and rigid-body computation. Further EPR analysis demonstrated the tight packing of the two YgaP second transmembrane helices upon binding of the catalytic product SCN−, which provides insight into the thiocyanate exportation mechanism of YgaP in the E. coli membrane. PMID:26817826

A fast and robust method for moment tensor and depth determination of shallow seismic events in CTBT related studies.

NASA Astrophysics Data System (ADS)

Baker, Ben; Stachnik, Joshua; Rozhkov, Mikhail

2017-04-01

International Data Center is required to conduct expert technical analysis and special studies to improve event parameters and assist State Parties in identifying the source of specific event according to the protocol to the Protocol to the Comprehensive Nuclear Test Ban Treaty. Determination of seismic event source mechanism and its depth is closely related to these tasks. It is typically done through a strategic linearized inversion of the waveforms for a complete or subset of source parameters, or similarly defined grid search through precomputed Greens Functions created for particular source models. In this presentation we demonstrate preliminary results obtained with the latter approach from an improved software design. In this development we tried to be compliant with different modes of CTBT monitoring regime and cover wide range of source-receiver distances (regional to teleseismic), resolve shallow source depths, provide full moment tensor solution based on body and surface waves recordings, be fast to satisfy both on-demand studies and automatic processing and properly incorporate observed waveforms and any uncertainties a priori as well as accurately estimate posteriori uncertainties. Posterior distributions of moment tensor parameters show narrow peaks where a significant number of reliable surface wave observations are available. For earthquake examples, fault orientation (strike, dip, and rake) posterior distributions also provide results consistent with published catalogues. Inclusion of observations on horizontal components will provide further constraints. In addition, the calculation of teleseismic P wave Green's Functions are improved through prior analysis to determine an appropriate attenuation parameter for each source-receiver path. Implemented HDF5 based Green's Functions pre-packaging allows much greater flexibility in utilizing different software packages and methods for computation. Further additions will have the rapid use of Instaseis/AXISEM full waveform synthetics added to a pre-computed GF archive. Along with traditional post processing analysis of waveform misfits through several objective functions and variance reduction, we follow a probabilistic approach to assess the robustness of moment tensor solution. In a course of this project full moment tensor and depth estimates are determined for DPRK events and shallow earthquakes using a new implementation of teleseismic P waves waveform fitting. A full grid search over the entire moment tensor space is used to appropriately sample all possible solutions. A recent method by Tape & Tape (2012) to discretize the complete moment tensor space from a geometric perspective is used. Probabilistic uncertainty estimates on the moment tensor parameters provide robustness to solution.

Optical clearing: impact of optical and dielectric properties of clearing solutions on pulmonary tissue mechanics.

PubMed

Schwenninger, David; Priebe, Hans-Joachim; Schneider, Matthias; Runck, Hanna; Guttmann, Josef

2017-07-01

Optical clearing allows tissue visualization under preservation of organ integrity. Optical clearing of organs with a physiological change in three-dimensional geometry (such as the lung) would additionally allow visualization of macroscopic and microscopic tissue geometry. A prerequisite, however, is the preservation of the native tissue mechanics of the optically cleared lung tissue. We investigated the impact of optical and dielectric properties of clearing solutions on biomechanics and clearing potency in porcine tissue strips of healthy lungs. After fixation, bleaching, and rehydration, four methods of optical clearing were investigated using eight different protocols. The mechanical and optical properties of the cleared lung tissue strips were investigated by uniaxial tensile testing and by analyzing optical transparency and translucency for red, green, and blue light before, during, and after the biochemical optical clearing process. Fresh tissue strips were used as controls. Best balance between efficient clearing and preserved mechanics was found for clearing with a 1:1 mixture of dimethyl sulfoxide (DMSO) and aniline. Our findings show that 1 ) the degree of tissue transparency and translucency correlated with the refractive index of the clearing solution index ( r = 0.976, P = 0.0004; and r = 0.91, P = 0.0046, respectively), 2 ) tissue mechanics were affected by dehydration and the type of clearing solution, and 3 ) tissue biomechanics and geometry correlated with the dielectric constant of the clearing solution ( r = -0.98, P < 0.00001; and r = 0.69, P = 0.013, respectively). We show that the lower the dielectric constant of the clearing solutions, the larger the effect on tissue stiffness. This suggests that the dielectric constant is an important measure in determining the effect of a clearing solution on lung tissue biomechanics. Optimal tissue transparency requires complete tissue dehydration and a refractive index of 1.55 of the clearing solution. NEW & NOTEWORTHY Investigating optical clearing in porcine lung tissue strips, we found that refractive index and dielectric constant of the clearing solution affected tissue clearing and biomechanics. By documenting the impact of the composition of the clearing solution on clearing potency and preservation of tissue mechanics, our results help to compose optimal clearing solutions. In addition, the results allow conclusions on the molecular interaction of solvents with collagen fibers in tissue, thereby consolidating existing theories about the functionality of collagen. Copyright © 2017 the American Physiological Society.

Numerical solution of the full potential equation using a chimera grid approach

NASA Technical Reports Server (NTRS)

Holst, Terry L.

1995-01-01

A numerical scheme utilizing a chimera zonal grid approach for solving the full potential equation in two spatial dimensions is described. Within each grid zone a fully-implicit approximate factorization scheme is used to advance the solution one interaction. This is followed by the explicit advance of all common zonal grid boundaries using a bilinear interpolation of the velocity potential. The presentation is highlighted with numerical results simulating the flow about a two-dimensional, nonlifting, circular cylinder. For this problem, the flow domain is divided into two parts: an inner portion covered by a polar grid and an outer portion covered by a Cartesian grid. Both incompressible and compressible (transonic) flow solutions are included. Comparisons made with an analytic solution as well as single grid results indicate that the chimera zonal grid approach is a viable technique for solving the full potential equation.

On N. Park's Analytical solution for steady state density- and mixing regime—dependent solute transport in a vertical soil column

NASA Astrophysics Data System (ADS)

Thiele, Michael

1998-04-01

Recently, Park [1996] presented an analytical solution for stationary one-dimensional solute transport in a variable-density fluid flow through a vertical soil column. He used the widespread Bear-Scheidegger dispersion model describing solute mixing as a sum of molecular diffusion and velocity-proportional mechanical dispersion effects. His closed-form implicit concentration and pressure distributions thus allow for a discussion of the combined impact of molecular diffusion and mechanical dispersion in a variable-density environment. Whereas Park only considered the example of vanishing molecular diffusion in detail, both phenomena are taken into account simultaneously in the present study in order to elucidate their different influences on concentration distribution characteristics. The boundary value problem dealt with herein is based on an upward inflow of high-density fluid of constant solute concentration and corresponding outflow of a lower constant concentration fluid at the upper end of the column when dispersivity does not change along the flow path. The thickness of the transition zone between the two fluids appeared to strongly depend on the prevailing share of the molecular diffusion and mechanical dispersion mechanisms. The latter can be characterized by a molecular Peclet number Pe, which here is defined as the ratio of the column outflow velocity multiplied by a characteristic pore size and the molecular diffusion coefficient. For very small values of Pe, when molecular diffusion represents the exclusive mixing process, density differences have no impact on transition zone thicknesses. A relative density-;dependent thickness increases with flow velocities (increasing Pe values) very rapidly compared to the density-independent case, and after having passed a maximum decreases asymptotically to a constant value for the large Peclet number limit when mechanical dispersion is the only mixing mechanism. Hence the special transport problem analyzed gives further evidence for the importance of simultaneously considering molecular diffusion and mechanical dispersion in gravity-affected solute transport in porous media.

Transformation toughened ceramics for the heavy duty diesel engine technology program

NASA Technical Reports Server (NTRS)

Musikant, S.; Feingold, E.; Rauch, H.; Samanta, S.

1984-01-01

The objective of this program is to develop an advanced high temperature oxide structural ceramic for application to the heavy duty diesel engine. The approach is to employ transformation toughening by additions of ZrO.5HfO.5O2 solid solution to the oxide ceramics, mullite (2Al2O3S2SiO2) and alumina (Al2O3). The study is planned for three phases, each 12 months in duration. This report covers Phase 1. During this period, processing techniques were developed to incorporate the ZrO.5HfO.5O2 solid solution in the matrices while retaining the necessary metastable tetragonal phase. Modulus of rupture and of elasticity, coefficient of thermal expansion, fracture toughness by indent technique and thermal diffusivity of representative specimens were measured. In Phase 2, the process will be improved to provide higher mechanical strength and to define the techniques for scale up to component size. In Phase 3, full scale component prototypes will be fabri-]cated.

Spectral investigations on binding of DNA-CTMA complex with tetrameric copper phthalocyanines

NASA Astrophysics Data System (ADS)

Venkat, Narayanan; Haley, Joy E.; Swiger, Rachel; Zhu, Lei; Wei, Xiaoliang; Ouchen, Fahima; Grote, James G.

2013-10-01

The binding of DNA-CTMA (Deoxyribonucleic acid-cetyltrimethylammonium) complex with two tetrameric Copper Phthalocyanine (CuPc) systems, substituted with carboxylic acid (CuPc-COOH) and derivatized further as an imidazolium salt (CuPc-COOR), was investigated in dimethylsulfoxide (DMSO) solutions using UV/Visible Spectroscopy. Absorbance changes at 685 nm (Q band of the CuPc) were monitored as a function of DNA-CTMA added to the dye solution and stock concentrations of DNA-CTMA in DMSO were varied to facilitate observation of the full binding process. Our findings indicated that while binding with DNA-CTMA was more well-defined in the case of CuPc-COOH, the binding profile of the CuPc-COOR showed initial growth followed by decay in its Q-band absorbance which was indicative of a more complex binding mechanism involving the dye and DNA-CTMA. Preliminary findings from photophysical studies involving the CuPc tetramers and DNA-CTMA are also discussed in this paper.

Numerical prediction of kinetic model for enzymatic hydrolysis of cellulose using DAE-QMOM approach

NASA Astrophysics Data System (ADS)

Jamil, N. M.; Wang, Q.

2016-06-01

Bioethanol production from lignocellulosic biomass consists of three fundamental processes; pre-treatment, enzymatic hydrolysis, and fermentation. In enzymatic hydrolysis phase, the enzymes break the cellulose chains into sugar in the form of cellobiose or glucose. A currently proposed kinetic model for enzymatic hydrolysis of cellulose that uses population balance equation (PBE) mechanism was studied. The complexity of the model due to integrodifferential equations makes it difficult to find the analytical solution. Therefore, we solved the full model of PBE numerically by using DAE-QMOM approach. The computation was carried out using MATLAB software. The numerical results were compared to the asymptotic solution developed in the author's previous paper and the results of Griggs et al. Besides confirming the findings were consistent with those references, some significant characteristics were also captured. The PBE model for enzymatic hydrolysis process can be solved using DAE-QMOM method. Also, an improved understanding of the physical insights of the model was achieved.

Haemodynamics of giant cerebral aneurysm: A comparison between the rigid-wall, one-way and two-way FSI models

NASA Astrophysics Data System (ADS)

Khe, A. K.; Cherevko, A. A.; Chupakhin, A. P.; Bobkova, M. S.; Krivoshapkin, A. L.; Orlov, K. Yu

2016-06-01

In this paper a computer simulation of a blood flow in cerebral vessels with a giant saccular aneurysm at the bifurcation of the basilar artery is performed. The modelling is based on patient-specific clinical data (both flow domain geometry and boundary conditions for the inlets and outlets). The hydrodynamic and mechanical parameters are calculated in the frameworks of three models: rigid-wall assumption, one-way FSI approach, and full (two-way) hydroelastic model. A comparison of the numerical solutions shows that mutual fluid- solid interaction can result in qualitative changes in the structure of the fluid flow. Other characteristics of the flow (pressure, stress, strain and displacement) qualitatively agree with each other in different approaches. However, the quantitative comparison shows that accounting for the flow-vessel interaction, in general, decreases the absolute values of these parameters. Solving of the hydroelasticity problem gives a more detailed solution at a cost of highly increased computational time.

Moment tensor solutions for the Iberian-Maghreb region during the IberArray deployment (2009-2013)

NASA Astrophysics Data System (ADS)

Martín, R.; Stich, D.; Morales, J.; Mancilla, F.

2015-11-01

We perform regional moment tensor inversion for 84 earthquakes that occurred in the Iberian-Maghreb region during the second and third leg of IberArray deployment (2009-2013). During this period around 300 seismic broadband stations were operating in the area, reducing the interstation spacing to ~ 50 km over extended areas. We use the established processing sequence of the IAG moment tensor catalogue, increasing to 309 solutions with this update. New moment tensor solutions present magnitudes ranging from Mw 3.2 to 6.3 and source depths from 2 to 620 km. Most solutions correspond to Northern Algeria, where a compressive deformation pattern is consolidated. The Betic-Rif sector shows a progression of faulting styles from mainly shear faulting in the east via predominantly extension in the central sector to reverse and strike-slip faulting in the west. At the SW Iberia margin, the predominance of strike-slip and reverse faulting agrees with the expected transpressive character of the Eurasian-Nubia plate boundary. New strike-slip and oblique reverse solutions in the Trans-Alboran Shear Zone reflect its left-lateral regime. The most significant improvement corresponds to the Atlas Mountains and the surroundings of the Gibraltar Arc with scarce previous solutions. Reverse and strike-slip faulting solutions in the Atlas System display the accommodation of plate convergence by shortening in the belt. At the Gibraltar Arc, several new solutions were obtained at lower crustal and subcrustal depths. These mechanisms show substantial heterogeneity, covering the full range of faulting styles with highly variable orientations of principal stress axes, including opposite strike slip faulting solutions at short distance. The observations are not straightforward to explain by a simple geodynamic scenario and suggest the interplay of different processes, among them plate convergence in old oceanic lithospheric with large brittle thickness at the SW Iberia margin, as well as delamination of thickened continental lithosphere beneath the Betic-Rif arc.

Solution-adaptive finite element method in computational fracture mechanics

NASA Technical Reports Server (NTRS)

Min, J. B.; Bass, J. M.; Spradley, L. W.

1993-01-01

Some recent results obtained using solution-adaptive finite element method in linear elastic two-dimensional fracture mechanics problems are presented. The focus is on the basic issue of adaptive finite element method for validating the applications of new methodology to fracture mechanics problems by computing demonstration problems and comparing the stress intensity factors to analytical results.

Test of the 'glymphatic' hypothesis demonstrates diffusive and aquaporin-4-independent solute transport in rodent brain parenchyma.

PubMed

Smith, Alex J; Yao, Xiaoming; Dix, James A; Jin, Byung-Ju; Verkman, Alan S

2017-08-21

Transport of solutes through brain involves diffusion and convection. The importance of convective flow in the subarachnoid and paravascular spaces has long been recognized; a recently proposed 'glymphatic' clearance mechanism additionally suggests that aquaporin-4 (AQP4) water channels facilitate convective transport through brain parenchyma. Here, the major experimental underpinnings of the glymphatic mechanism were re-examined by measurements of solute movement in mouse brain following intracisternal or intraparenchymal solute injection. We found that: (i) transport of fluorescent dextrans in brain parenchyma depended on dextran size in a manner consistent with diffusive rather than convective transport; (ii) transport of dextrans in the parenchymal extracellular space, measured by 2-photon fluorescence recovery after photobleaching, was not affected just after cardiorespiratory arrest; and (iii) Aqp4 gene deletion did not impair transport of fluorescent solutes from sub-arachnoid space to brain in mice or rats. Our results do not support the proposed glymphatic mechanism of convective solute transport in brain parenchyma.

Test of the 'glymphatic' hypothesis demonstrates diffusive and aquaporin-4-independent solute transport in rodent brain parenchyma

PubMed Central

Yao, Xiaoming; Dix, James A; Jin, Byung-Ju

2017-01-01

Transport of solutes through brain involves diffusion and convection. The importance of convective flow in the subarachnoid and paravascular spaces has long been recognized; a recently proposed ‘glymphatic’ clearance mechanism additionally suggests that aquaporin-4 (AQP4) water channels facilitate convective transport through brain parenchyma. Here, the major experimental underpinnings of the glymphatic mechanism were re-examined by measurements of solute movement in mouse brain following intracisternal or intraparenchymal solute injection. We found that: (i) transport of fluorescent dextrans in brain parenchyma depended on dextran size in a manner consistent with diffusive rather than convective transport; (ii) transport of dextrans in the parenchymal extracellular space, measured by 2-photon fluorescence recovery after photobleaching, was not affected just after cardiorespiratory arrest; and (iii) Aqp4 gene deletion did not impair transport of fluorescent solutes from sub-arachnoid space to brain in mice or rats. Our results do not support the proposed glymphatic mechanism of convective solute transport in brain parenchyma. PMID:28826498

Mechanical Properties of Additively Manufactured Thick Honeycombs

PubMed Central

Hedayati, Reza; Sadighi, Mojtaba; Mohammadi Aghdam, Mohammad; Zadpoor, Amir Abbas

2016-01-01

Honeycombs resemble the structure of a number of natural and biological materials such as cancellous bone, wood, and cork. Thick honeycomb could be also used for energy absorption applications. Moreover, studying the mechanical behavior of honeycombs under in-plane loading could help understanding the mechanical behavior of more complex 3D tessellated structures such as porous biomaterials. In this paper, we study the mechanical behavior of thick honeycombs made using additive manufacturing techniques that allow for fabrication of honeycombs with arbitrary and precisely controlled thickness. Thick honeycombs with different wall thicknesses were produced from polylactic acid (PLA) using fused deposition modelling, i.e., an additive manufacturing technique. The samples were mechanically tested in-plane under compression to determine their mechanical properties. We also obtained exact analytical solutions for the stiffness matrix of thick hexagonal honeycombs using both Euler-Bernoulli and Timoshenko beam theories. The stiffness matrix was then used to derive analytical relationships that describe the elastic modulus, yield stress, and Poisson’s ratio of thick honeycombs. Finite element models were also built for computational analysis of the mechanical behavior of thick honeycombs under compression. The mechanical properties obtained using our analytical relationships were compared with experimental observations and computational results as well as with analytical solutions available in the literature. It was found that the analytical solutions presented here are in good agreement with experimental and computational results even for very thick honeycombs, whereas the analytical solutions available in the literature show a large deviation from experimental observation, computational results, and our analytical solutions. PMID:28773735

A novel pipeline based FPGA implementation of a genetic algorithm

NASA Astrophysics Data System (ADS)

Thirer, Nonel

2014-05-01

To solve problems when an analytical solution is not available, more and more bio-inspired computation techniques have been applied in the last years. Thus, an efficient algorithm is the Genetic Algorithm (GA), which imitates the biological evolution process, finding the solution by the mechanism of "natural selection", where the strong has higher chances to survive. A genetic algorithm is an iterative procedure which operates on a population of individuals called "chromosomes" or "possible solutions" (usually represented by a binary code). GA performs several processes with the population individuals to produce a new population, like in the biological evolution. To provide a high speed solution, pipelined based FPGA hardware implementations are used, with a nstages pipeline for a n-phases genetic algorithm. The FPGA pipeline implementations are constraints by the different execution time of each stage and by the FPGA chip resources. To minimize these difficulties, we propose a bio-inspired technique to modify the crossover step by using non identical twins. Thus two of the chosen chromosomes (parents) will build up two new chromosomes (children) not only one as in classical GA. We analyze the contribution of this method to reduce the execution time in the asynchronous and synchronous pipelines and also the possibility to a cheaper FPGA implementation, by using smaller populations. The full hardware architecture for a FPGA implementation to our target ALTERA development card is presented and analyzed.

Dynamic Loading of Immature Epiphyseal Cartilage Pumps Nutrients out of Vascular Canals

PubMed Central

Albro, Michael B.; Banerjee, Rajan E.; Li, Roland; Oungoulian, Sevan R.; Chen, Bo; del Palomar, Amaya P.; Hung, Clark T.; Ateshian, Gerard A.

2011-01-01

The potential influence of mechanical loading on transvascular transport in vascularized soft tissues has not been explored extensively. This experimental investigation introduced and explored the hypothesis that dynamic mechanical loading can pump solutes out of blood vessels and into the surrounding tissue, leading to faster uptake and higher solute concentrations than could otherwise be achieved under unloaded conditions. Immature epiphyseal cartilage was used as a model tissue system, with fluorescein (332 Da), dextran (3, 10 and 70 kDa) and transferrin (80 kDa) as model solutes. Cartilage disks were either dynamically loaded (±10% compression over a 10% static offset strain, at 0.2 Hz) or maintained unloaded in solution for up to 20 hours. Results demonstrated statistically significant solute uptake in dynamically loaded (DL) explants relative to passive diffusion (PD) controls for all solutes except unbound fluorescein, as evidenced by the DL:PD concentration ratios after 20 hours (1.0 ± 0.2, 2.4 ± 1.1, 6.1 ± 3.3, 9.0 ± 4.0, and 5.5±1.6 for fluorescein, 3, 10, and 70 kDa dextran, and transferrin). Significant uptake enhancements were also observed within the first 30 seconds of loading. Termination of dynamic loading produced dissipation of enhanced solute uptake back to PD control values. Confocal images confirmed that solute uptake occurred from cartilage canals into their surrounding extracellular matrix. The incidence of this loading-induced transvascular solute pumping mechanism may significantly alter our understanding of the interaction of mechanical loading and tissue metabolism. PMID:21481875

KDP Aqueous Solution-in-Oil Microemulsion for Ultra-Precision Chemical-Mechanical Polishing of KDP Crystal

PubMed Central

Dong, Hui; Wang, Lili; Gao, Wei; Li, Xiaoyuan; Wang, Chao; Ji, Fang; Pan, Jinlong; Wang, Baorui

2017-01-01

A novel functional KH2PO4 (KDP) aqueous solution-in-oil (KDP aq/O) microemulsion system for KDP crystal ultra-precision chemical-mechanical polishing (CMP) was prepared. The system, which consisted of decanol, Triton X-100, and KH2PO4 aqueous solution, was available at room temperature. The functional KDP aq/O microemulsion system was systematically studied and applied as polishing solution to KDP CMP technology. In this study, a controlled deliquescent mechanism was proposed for KDP polishing with the KDP aq/O microemulsion. KDP aqueous solution, the chemical etchant in the polishing process, was caged into the micelles in the microemulsion, leading to a limitation of the reaction between the KDP crystal and KDP aqueous solution only if the microemulsion was deformed under the effect of the external force. Based on the interface reaction dynamics, KDP aqueous solutions with different concentrations (cKDP) were applied to replace water in the traditional water-in-oil (W/O) microemulsion. The practicability of the controlled deliquescent mechanism was proved by the decreasing material removal rate (MRR) with the increasing of the cKDP. As a result, the corrosion pits on the KDP surface were avoided to some degree. Moreover, the roughnesses of KDP with KDP aq/O microemulsion (cKDP was changed from 10 mM to 100 mM) as polishing solutions were smaller than that with the W/O microemulsion. The smallest surface root-mean-square roughness of 1.5 nm was obtained at a 30 mmol/L KDP aq solution, because of the most appropriate deliquescent rate and MRR. PMID:28772632

KDP Aqueous Solution-in-Oil Microemulsion for Ultra-Precision Chemical-Mechanical Polishing of KDP Crystal.

PubMed

Dong, Hui; Wang, Lili; Gao, Wei; Li, Xiaoyuan; Wang, Chao; Ji, Fang; Pan, Jinlong; Wang, Baorui

2017-03-09

A novel functional KH₂PO₄ (KDP) aqueous solution-in-oil (KDP aq/O) microemulsion system for KDP crystal ultra-precision chemical-mechanical polishing (CMP) was prepared. The system, which consisted of decanol, Triton X-100, and KH₂PO₄ aqueous solution, was available at room temperature. The functional KDP aq/O microemulsion system was systematically studied and applied as polishing solution to KDP CMP technology. In this study, a controlled deliquescent mechanism was proposed for KDP polishing with the KDP aq/O microemulsion. KDP aqueous solution, the chemical etchant in the polishing process, was caged into the micelles in the microemulsion, leading to a limitation of the reaction between the KDP crystal and KDP aqueous solution only if the microemulsion was deformed under the effect of the external force. Based on the interface reaction dynamics, KDP aqueous solutions with different concentrations ( c KDP ) were applied to replace water in the traditional water-in-oil (W/O) microemulsion. The practicability of the controlled deliquescent mechanism was proved by the decreasing material removal rate (MRR) with the increasing of the c KDP . As a result, the corrosion pits on the KDP surface were avoided to some degree. Moreover, the roughnesses of KDP with KDP aq/O microemulsion ( c KDP was changed from 10 mM to 100 mM) as polishing solutions were smaller than that with the W/O microemulsion. The smallest surface root-mean-square roughness of 1.5 nm was obtained at a 30 mmol/L KDP aq solution, because of the most appropriate deliquescent rate and MRR.

Probabilistic joint inversion of waveforms and polarity data for double-couple focal mechanisms of local earthquakes

NASA Astrophysics Data System (ADS)

Wéber, Zoltán

2018-06-01

Estimating the mechanisms of small (M < 4) earthquakes is quite challenging. A common scenario is that neither the available polarity data alone nor the well predictable near-station seismograms alone are sufficient to obtain reliable focal mechanism solutions for weak events. To handle this situation we introduce here a new method that jointly inverts waveforms and polarity data following a probabilistic approach. The procedure called joint waveform and polarity (JOWAPO) inversion maps the posterior probability density of the model parameters and estimates the maximum likelihood double-couple mechanism, the optimal source depth and the scalar seismic moment of the investigated event. The uncertainties of the solution are described by confidence regions. We have validated the method on two earthquakes for which well-determined focal mechanisms are available. The validation tests show that including waveforms in the inversion considerably reduces the uncertainties of the usually poorly constrained polarity solutions. The JOWAPO method performs best when it applies waveforms from at least two seismic stations. If the number of the polarity data is large enough, even single-station JOWAPO inversion can produce usable solutions. When only a few polarities are available, however, single-station inversion may result in biased mechanisms. In this case some caution must be taken when interpreting the results. We have successfully applied the JOWAPO method to an earthquake in North Hungary, whose mechanism could not be estimated by long-period waveform inversion. Using 17 P-wave polarities and waveforms at two nearby stations, the JOWAPO method produced a well-constrained focal mechanism. The solution is very similar to those obtained previously for four other events that occurred in the same earthquake sequence. The analysed event has a strike-slip mechanism with a P axis oriented approximately along an NE-SW direction.

A numerical method for osmotic water flow and solute diffusion with deformable membrane boundaries in two spatial dimension

NASA Astrophysics Data System (ADS)

Yao, Lingxing; Mori, Yoichiro

2017-12-01

Osmotic forces and solute diffusion are increasingly seen as playing a fundamental role in cell movement. Here, we present a numerical method that allows for studying the interplay between diffusive, osmotic and mechanical effects. An osmotically active solute obeys a advection-diffusion equation in a region demarcated by a deformable membrane. The interfacial membrane allows transmembrane water flow which is determined by osmotic and mechanical pressure differences across the membrane. The numerical method is based on an immersed boundary method for fluid-structure interaction and a Cartesian grid embedded boundary method for the solute. We demonstrate our numerical algorithm with the test case of an osmotic engine, a recently proposed mechanism for cell propulsion.

Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F- + CH3I reaction in aqueous solution.

PubMed

Liu, Peng; Zhang, Jingxue; Wang, Dunyou

2017-06-07

A double-inversion mechanism of the F - + CH 3 I reaction was discovered in aqueous solution using combined multi-level quantum mechanics theories and molecular mechanics. The stationary points along the reaction path show very different structures to the ones in the gas phase due to the interactions between the solvent and solute, especially strong hydrogen bonds. An intermediate complex, a minimum on the potential of mean force, was found to serve as a connecting-link between the abstraction-induced inversion transition state and the Walden-inversion transition state. The potentials of mean force were calculated with both the DFT/MM and CCSD(T)/MM levels of theory. Our calculated free energy barrier of the abstraction-induced inversion is 69.5 kcal mol -1 at the CCSD(T)/MM level of theory, which agrees with the one at 72.9 kcal mol -1 calculated using the Born solvation model and gas-phase data; and our calculated free energy barrier of the Walden inversion is 24.2 kcal mol -1 , which agrees very well with the experimental value at 25.2 kcal mol -1 in aqueous solution. The calculations show that the aqueous solution makes significant contributions to the potentials of mean force and exerts a big impact on the molecular-level evolution along the reaction pathway.

Evaluating the Role of the Air-Solution Interface on the Mechanism of Subvisible Particle Formation Caused by Mechanical Agitation for an IgG1 mAb.

PubMed

Ghazvini, Saba; Kalonia, Cavan; Volkin, David B; Dhar, Prajnaparamita

2016-05-01

Mechanical agitation of monoclonal antibody (mAb) solutions often leads to protein particle formation. In this study, various formulations of an immunoglobulin G (IgG) 1 mAb were subjected to different controlled interfacial stresses using a Langmuir trough, and protein particles formed at the interface and measured in bulk solution were characterized using atomic force microscopy and flow digital imaging. Results were compared to mAb solutions agitated in glass vials and unstressed controls. At lower pH, mAb solutions exhibited larger hysteresis in their surface pressure versus area isotherms and increased number of particles in bulk solution, when subjected to interfacial stresses. mAb samples subjected to 750-1000 interfacial compression-expansion cycles in 6 h contained high particle numbers in bulk solution, and displayed similar particulation trends when agitated in vials. At compression rates of 50 cycles in 6 h, however, particle levels in mAb solutions were comparable to unstressed controls, despite protein aggregates being present at the air-solution interface. These results suggest that while the air-solution interface serves as a nucleation site for initiating protein aggregation, the number of protein particles measured in bulk mAb solutions depends on the total number of compression cycles that proteins at the air-solution interface are subjected to within a fixed time. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Closed-form solutions for linear regulator design of mechanical systems including optimal weighting matrix selection

NASA Technical Reports Server (NTRS)

Hanks, Brantley R.; Skelton, Robert E.

1991-01-01

Vibration in modern structural and mechanical systems can be reduced in amplitude by increasing stiffness, redistributing stiffness and mass, and/or adding damping if design techniques are available to do so. Linear Quadratic Regulator (LQR) theory in modern multivariable control design, attacks the general dissipative elastic system design problem in a global formulation. The optimal design, however, allows electronic connections and phase relations which are not physically practical or possible in passive structural-mechanical devices. The restriction of LQR solutions (to the Algebraic Riccati Equation) to design spaces which can be implemented as passive structural members and/or dampers is addressed. A general closed-form solution to the optimal free-decay control problem is presented which is tailored for structural-mechanical system. The solution includes, as subsets, special cases such as the Rayleigh Dissipation Function and total energy. Weighting matrix selection is a constrained choice among several parameters to obtain desired physical relationships. The closed-form solution is also applicable to active control design for systems where perfect, collocated actuator-sensor pairs exist.

Effects of solvent on the solution properties, structural characteristics and properties of silk sericin.

PubMed

Jo, Yoon Nam; Um, In Chul

2015-07-01

Sericin films have attracted much attention from researchers in biomedical and cosmetic fields because of its unique properties, including good cytocompatibility and its promotion of wound healing. However, poor mechanical properties of sericin films have restricted its application in these fields. In this study, a new solvent, formic acid, was used to fabricate sericin solutions and films. The effects of formic acid on the structural characteristics and mechanical properties of the sericin solutions and films were examined and compared with water. The sericin/formic acid solution showed fewer aggregated sericin molecules, resulting in a lower turbidity than that of the sericin/water solution. In addition, the gelation of the sericin solution was retarded in formic acid compared to that of water. Sericin films cast from the formic acid solution exhibited a much higher crystallinity index than that produced from water. The tensile strength and elongation of the sericin films cast from the formic acid solution were more than double that of the sericin films cast from water. It is expected that the more stable sericin solution and high-crystallinity sericin films, which have significantly improved mechanical properties, produced by using formic acid as the solvent could be utilized in biomedical and cosmetic applications. Copyright © 2015 Elsevier B.V. All rights reserved.

Chemically assisted mechanical refrigeration process

DOEpatents

Vobach, Arnold R.

1987-01-01

There is provided a chemically assisted mechanical refrigeration process including the steps of: mechanically compressing a refrigerant stream which includes vaporized refrigerant; contacting the refrigerant with a solvent in a mixer (11) at a pressure sufficient to promote substantial dissolving of the refrigerant in the solvent in the mixer (11) to form a refrigerant-solvent solution while concurrently placing the solution in heat exchange relation with a working medium to transfer energy to the working medium, said refrigerant-solvent solution exhibiting a negative deviation from Raoult's Law; reducing the pressure over the refrigerant-solvent solution in an evaporator (10) to allow the refrigerant to vaporize and substantially separate from the solvent while concurrently placing the evolving refrigerant-solvent solution in heat exchange relation with a working medium to remove energy from the working medium to thereby form a refrigerant stream and a solvent stream; and passing the solvent and refrigerant stream from the evaporator.

Chemically assisted mechanical refrigeration process

DOEpatents

Vobach, Arnold R.

1987-01-01

There is provided a chemically assisted mechanical refrigeration process including the steps of: mechanically compressing a refrigerant stream which includes vaporized refrigerant; contacting the refrigerant with a solvent in a mixer (11) at a pressure sufficient to promote substantial dissolving of the refrigerant in the solvent in the mixer (11) to form a refrigerant-solvent solution while concurrently placing the solution in heat exchange relation with a working medium to transfer energy to the working medium, said refrigerant-solvent solution exhibiting a negative deviation from Raoult's Law; reducing the pressure over the refrigerant-solvent solution in an evaporator (10) to allow the refrigerant to vaporize and substantially separate from the solvent while concurrently placing he evolving refrigerant-solvent solution in heat exchange relation with a working medium to remove energy from the working medium to thereby form a refrigerant stream and a solvent stream; and passing the solvent and refrigerant stream from the evaporator.

Chemically assisted mechanical refrigeration process

DOEpatents

Vobach, A.R.

1987-06-23

There is provided a chemically assisted mechanical refrigeration process including the steps of: mechanically compressing a refrigerant stream which includes vaporized refrigerant; contacting the refrigerant with a solvent in a mixer at a pressure sufficient to promote substantial dissolving of the refrigerant in the solvent in the mixer to form a refrigerant-solvent solution while concurrently placing the solution in heat exchange relation with a working medium to transfer energy to the working medium, said refrigerant-solvent solution exhibiting a negative deviation from Raoult's Law; reducing the pressure over the refrigerant-solvent solution in an evaporator to allow the refrigerant to vaporize and substantially separate from the solvent while concurrently placing the evolving refrigerant-solvent solution in heat exchange relation with a working medium to remove energy from the working medium to thereby form a refrigerant stream and a solvent stream; and passing the solvent and refrigerant stream from the evaporator. 5 figs.

Chemically assisted mechanical refrigeration process

DOEpatents

Vobach, A.R.

1987-11-24

There is provided a chemically assisted mechanical refrigeration process including the steps of: mechanically compressing a refrigerant stream which includes vaporized refrigerant; contacting the refrigerant with a solvent in a mixer at a pressure sufficient to promote substantial dissolving of the refrigerant in the solvent in the mixer to form a refrigerant-solvent solution while concurrently placing the solution in heat exchange relation with a working medium to transfer energy to the working medium, said refrigerant-solvent solution exhibiting a negative deviation from Raoult's Law; reducing the pressure over the refrigerant-solvent solution in an evaporator to allow the refrigerant to vaporize and substantially separate from the solvent while concurrently placing the evolving refrigerant-solvent solution in heat exchange relation with a working medium to remove energy from the working medium to thereby form a refrigerant stream and a solvent stream; and passing the solvent and refrigerant stream from the evaporator. 5 figs.

Tungsten solution kinetics and amorphization of nickel in mechanically alloyed Ni-W alloys

NASA Technical Reports Server (NTRS)

Aning, A. O.; Wang, Z.; Courtney, T. H.

1993-01-01

The kinetics of solution of W, and the subsequent amorphization of Ni, in mechanically alloyed Ni-W alloys has been investigated. As W is a highly abrasive material in the energy intensive devices used for mechanical alloying, we studied the above reactions in different mills. One used hardened steel balls as the grinding media, and the other Al2O3. Abrasion is common to both mills, but Fe wear debris from the hardened steel enters into solution in the Ni rich phases whereas Al2O3 debris is present as small dispersoids. The kinetics of W solution and those of subsequent amorphization do not appear strongly affected by the Fe in solution or the Al2O3 dispersoid. Tungsten dissolves in crystalline Ni in amounts in excess of the equilibrium solubility during alloying. Amorphization of the Ni phase occurs if the W content in this phase exceeds ca. 28 at. pct.

Mechanical and degradation properties of biodegradable Mg strengthened poly-lactic acid composite through plastic injection molding.

PubMed

Butt, Muhammad Shoaib; Bai, Jing; Wan, Xiaofeng; Chu, Chenglin; Xue, Feng; Ding, Hongyan; Zhou, Guanghong

2017-01-01

Full biodegradable magnesium alloy (AZ31) strengthened poly-lactic acid (PLA) composite rods for potential application for bone fracture fixation were prepared by plastic injection process in this work. Their surface/interfacial morphologies, mechanical properties and vitro degradation were studied. In comparison with untreated Mg rod, porous MgO ceramic coating on Mg surface formed by Anodizing (AO) and micro-arc-oxidation (MAO)treatment can significantly improve the interfacial binding between outer PLA cladding and inner Mg rod due to the micro-anchoring action, leading to better mechanical properties and degradation performance of the composite rods.With prolonging immersion time in simulated body fluid (SBF) solution until 8weeks, the MgO porous coating were corroded gradually, along with the disappearance of original pores and the formation of a relatively smooth surface. This resulted in a rapidly reduction in mechanical properties for corresponding composite rods owing to the weakening of interfacial binding capacity. The present results indicated that this new PLA-clad Mg composite rods show good potential biomedical applications for implants and instruments of orthopedic inner fixation. Copyright © 2016 Elsevier B.V. All rights reserved.

Submergible torch for treating waste solutions and method thereof

DOEpatents

Mattus, Alfred J.

1995-01-01

A submergible torch for removing nitrate and/or nitrite ions from a waste solution containing nitrate and/or nitrite ions comprises: a torch tip, a fuel delivery mechanism, a fuel flow control mechanism, a catalyst, and a combustion chamber. The submergible torch is ignited to form a flame within the combustion chamber of the submergible torch. The torch is submerged in a waste solution containing nitrate and/or nitrite ions in such a manner that the flame is in contact with the waste solution and the catalyst and is maintained submerged for a period of time sufficient to decompose the nitrate and/or nitrite ions present in the waste solution.

Submergible torch for treating waste solutions and method thereof

DOEpatents

Mattus, Alfred J.

1994-01-01

A submergible torch for removing nitrate and/or nitrite ions from a waste solution containing nitrate and/or nitrite ions comprises: a torch tip, a fuel delivery mechanism, a fuel flow control mechanism, a catalyst, and a combustion chamber. The submergible torch is ignited to form a flame within the combustion chamber of the submergible torch. The torch is submerged in a waste solution containing nitrate and/or nitrite ions in such a manner that the flame is in contact with the waste solution and the catalyst and is maintained submerged for a period of time sufficient to decompose the nitrate and/or nitrite ions present in the waste solution.

Plasma-Lyte 148 vs. Hartmann's solution for cardiopulmonary bypass pump prime: a prospective double-blind randomized trial.

PubMed

Weinberg, Laurence; Chiam, Elizabeth; Hooper, James; Liskaser, Frank; Hawkins, Angela Kim; Massie, Denise; Ellis, Andrew; Tan, Chong O; Story, David; Bellomo, Rinaldo

2018-05-01

The mechanisms of acid-base changes during cardiopulmonary bypass (CPB) remain unclear. We tested the hypothesis that, when used as CPB pump prime solutions, Plasma-Lyte 148 (PL) and Hartmann's solution (HS) have differential mechanisms of action in their contribution to acid-base changes. We performed a prospective, double-blind, randomized trial in adult patients undergoing elective cardiac surgery with CPB. Participants received a CPB prime solution of 2000 mL, with either PL or HS. The primary endpoint was the standard base excess (SBE) value measured at 60 minutes after full CPB flows (SBE60min). Secondary outcomes included changes in SBE, pH, chloride, sodium, lactate, gluconate, acetate, strong ion difference and strong ion gap at two (T2min), five (T5min), ten (T10min), thirty (T30min) and sixty (T60min) minutes on CPB. The primary outcome was measured using a two-tailed Welch's t-test. Repeated measures ANOVA was used to test for differences between time points. Twenty-five participants were randomized to PL and 25 to HS. Baseline characteristics, EURO and APACHE scores, biochemistry, hematology and volumes of cardioplegia were similar. Mean (SD) SBE at T60min was -1.3 (1.4) in the PL group and -0.1 (2.7) in the HS group; p=0.55. No significant differences in SBE between the groups was observed during the first 60 minutes (p=0.48). During CPB, there was hyperacetatemia and hypergluconatemia in the PL group and hyperlactatemia and hyperchloremia in the HS group. No significant difference between the groups in plasma bicarbonate levels and total weak acid levels were found. Complications and intensive care unit and hospital length of stays were similar. During CPB, PL and HS did not cause a significant metabolic acidosis. There was hyperacetatemia and hypergluconatemia with PL and hyperchloremia and hyperlactatemia with HS. These physiochemical effects appear clinically innocuous.

Computational applications of the many-interacting-worlds interpretation of quantum mechanics.

PubMed

Sturniolo, Simone

2018-05-01

While historically many quantum-mechanical simulations of molecular dynamics have relied on the Born-Oppenheimer approximation to separate electronic and nuclear behavior, recently a great deal of interest has arisen in quantum effects in nuclear dynamics as well. Due to the computational difficulty of solving the Schrödinger equation in full, these effects are often treated with approximate methods. In this paper, we present an algorithm to tackle these problems using an extension to the many-interacting-worlds approach to quantum mechanics. This technique uses a kernel function to rebuild the probability density, and therefore, in contrast with the approximation presented in the original paper, it can be naturally extended to n-dimensional systems. This opens up the possibility of performing quantum ground-state searches with steepest-descent methods, and it could potentially lead to real-time quantum molecular-dynamics simulations. The behavior of the algorithm is studied in different potentials and numbers of dimensions and compared both to the original approach and to exact Schrödinger equation solutions whenever possible.

Irregular focal mechanisms observed at Salton Sea Geothermal Field: Possible influences of anthropogenic stress perturbations

USGS Publications Warehouse

Crandall-Bear, Aren; Barbour, Andrew J.; Schoenball, Martin; Schoenball, Martin

2018-01-01

At the Salton Sea Geothermal Field (SSGF), strain accumulation is released through seismic slip and aseismic deformation. Earthquake activity at the SSGF often occurs in swarm-like clusters, some with clear migration patterns. We have identified an earthquake sequence composed entirely of focal mechanisms representing an ambiguous style of faulting, where strikes are similar but deformation occurs due to steeply-dipping normal faults with varied stress states. In order to more accurately determine the style of faulting for these events, we revisit the original waveforms and refine estimates of P and S wave arrival times and displacement amplitudes. We calculate the acceptable focal plane solutions using P-wave polarities and S/P amplitude ratios, and determine the preferred fault plane. Without constraints on local variations in stress, found by inverting the full earthquake catalog, it is difficult to explain the occurrence of such events using standard fault-mechanics and friction. Comparing these variations with the expected poroelastic effects from local production and injection of geothermal fluids suggests that anthropogenic activity could affect the style of faulting.

Hamiltonian Monte Carlo Inversion of Seismic Sources in Complex Media

NASA Astrophysics Data System (ADS)

Fichtner, A.; Simutė, S.

2017-12-01

We present a probabilistic seismic source inversion method that properly accounts for 3D heterogeneous Earth structure and provides full uncertainty information on the timing, location and mechanism of the event. Our method rests on two essential elements: (1) reciprocity and spectral-element simulations in complex media, and (2) Hamiltonian Monte Carlo sampling that requires only a small amount of test models. Using spectral-element simulations of 3D, visco-elastic, anisotropic wave propagation, we precompute a data base of the strain tensor in time and space by placing sources at the positions of receivers. Exploiting reciprocity, this receiver-side strain data base can be used to promptly compute synthetic seismograms at the receiver locations for any hypothetical source within the volume of interest. The rapid solution of the forward problem enables a Bayesian solution of the inverse problem. For this, we developed a variant of Hamiltonian Monte Carlo (HMC) sampling. Taking advantage of easily computable derivatives, HMC converges to the posterior probability density with orders of magnitude less samples than derivative-free Monte Carlo methods. (Exact numbers depend on observational errors and the quality of the prior). We apply our method to the Japanese Islands region where we previously constrained 3D structure of the crust and upper mantle using full-waveform inversion with a minimum period of around 15 s.

Verification of cardiac mechanics software: benchmark problems and solutions for testing active and passive material behaviour.

PubMed

Land, Sander; Gurev, Viatcheslav; Arens, Sander; Augustin, Christoph M; Baron, Lukas; Blake, Robert; Bradley, Chris; Castro, Sebastian; Crozier, Andrew; Favino, Marco; Fastl, Thomas E; Fritz, Thomas; Gao, Hao; Gizzi, Alessio; Griffith, Boyce E; Hurtado, Daniel E; Krause, Rolf; Luo, Xiaoyu; Nash, Martyn P; Pezzuto, Simone; Plank, Gernot; Rossi, Simone; Ruprecht, Daniel; Seemann, Gunnar; Smith, Nicolas P; Sundnes, Joakim; Rice, J Jeremy; Trayanova, Natalia; Wang, Dafang; Jenny Wang, Zhinuo; Niederer, Steven A

2015-12-08

Models of cardiac mechanics are increasingly used to investigate cardiac physiology. These models are characterized by a high level of complexity, including the particular anisotropic material properties of biological tissue and the actively contracting material. A large number of independent simulation codes have been developed, but a consistent way of verifying the accuracy and replicability of simulations is lacking. To aid in the verification of current and future cardiac mechanics solvers, this study provides three benchmark problems for cardiac mechanics. These benchmark problems test the ability to accurately simulate pressure-type forces that depend on the deformed objects geometry, anisotropic and spatially varying material properties similar to those seen in the left ventricle and active contractile forces. The benchmark was solved by 11 different groups to generate consensus solutions, with typical differences in higher-resolution solutions at approximately 0.5%, and consistent results between linear, quadratic and cubic finite elements as well as different approaches to simulating incompressible materials. Online tools and solutions are made available to allow these tests to be effectively used in verification of future cardiac mechanics software.

A recent Mw 4.3 earthquake proving activity of a shallow strike-slip fault in the northern part of the Western Desert, Egypt

NASA Astrophysics Data System (ADS)

Ezzelarab, Mohamed; Ebraheem, Mohamed O.; Zahradník, Jiří

2018-03-01

The Mw 4.3 earthquake of September 2015 is the first felt earthquake since 1900 A.D in the northern part of the Western Desert, Egypt, south of the El-Alamein City. The available waveform data observed at epicentral distances 52-391 km was collected and carefully evaluated. Nine broad-band stations were selected to invert full waveforms for the centroid position (horizontal and vertical) and for the focal mechanism solution. The first-arrival travel times, polarities and low-frequency full waveforms (0.03-0.08 Hz) are consistently explained in this paper as caused by a shallow source of the strike-slip mechanism. This finding indicates causal relation of this earthquake to the W-E trending South El-Alamein fault, which developed in Late Cretaceous as dextral strike slip fault. Recent activity of this fault, proven by the studied rare earthquake, is of fundamental importance for future seismic hazard evaluations, underlined by proximity (∼65 km) of the source zone to the first nuclear power plant planned site in Egypt. Safe exploration and possible future exploitation of hydrocarbon reserves, reported around El-Alamein fault in the last decade, cannot be made without considering the seismic potential of this fault.

Solution of steady and unsteady transonic-vortex flows using Euler and full-potential equations

NASA Technical Reports Server (NTRS)

Kandil, Osama A.; Chuang, Andrew H.; Hu, Hong

1989-01-01

Two methods are presented for inviscid transonic flows: unsteady Euler equations in a rotating frame of reference for transonic-vortex flows and integral solution of full-potential equation with and without embedded Euler domains for transonic airfoil flows. The computational results covered: steady and unsteady conical vortex flows; 3-D steady transonic vortex flow; and transonic airfoil flows. The results are in good agreement with other computational results and experimental data. The rotating frame of reference solution is potentially efficient as compared with the space fixed reference formulation with dynamic gridding. The integral equation solution with embedded Euler domain is computationally efficient and as accurate as the Euler equations.

Solving the Nonlocality Riddle by Conformal Quantum Geometrodynamics

NASA Astrophysics Data System (ADS)

Santamato, Enrico; de Martini, Francesco

2012-01-01

Since the 1935 proposal by Einstein, Podolsky and Rosen the riddle of nonlocality, today demonstrated by the violation of Bell's inequalities within innumerable experiments, has been a cause of concern and confusion within the debate over the foundations of quantum mechanics. The present paper tackles the problem by a nonrelativistic approach based on conformal differential geometry applied to the solution of the dynamical problem of two entangled spin 1/2 particles. It is found that the quantum nonlocality may be understood on the basis of a conformal quantum geometrodynamics acting necessarily on the full "configuration space" of the entangled particles. At the end, the violation of the Bell inequalities is demonstrated without making recourse to the common nonlocality paradigm.

An impacting linear three body system

NASA Astrophysics Data System (ADS)

Nordmark, Arne; Essén, Hanno

2018-01-01

We study a system of three identical bodies that can move freely on a horizontal track. Initially one body moves and two are at rest. The moving body impacts with one of the resting bodies which then impacts with the third and so on. The impacts are assumed to be characterised by a coefficient of restitution. We investigate the total number of impacts, the final velocities of the bodies, and the final energy of the system in terms of the initial velocity and the coefficient of restitution. The problem, which originates from mechanics textbooks, can be analysed as a discrete dynamical system with three degrees of freedom. The full solution is more subtle that one might expect.

Beam-splitter switches based on zenithal bistable liquid-crystal gratings.

PubMed

Zografopoulos, Dimitrios C; Beccherelli, Romeo; Kriezis, Emmanouil E

2014-10-01

The tunable optical diffractive properties of zenithal bistable nematic liquid-crystal gratings are theoretically investigated. The liquid-crystal orientation is rigorously solved via a tensorial formulation of the Landau-de Gennes theory and the optical transmission properties of the gratings are investigated via full-wave finite-element frequency-domain simulations. It is demonstrated that by proper design the two stable states of the grating can provide nondiffracting and diffracting operation, the latter with equal power splitting among different diffraction orders. An electro-optic switching mechanism, based on dual-frequency nematic materials, and its temporal dynamics are further discussed. Such gratings provide a solution towards tunable beam-steering and beam-splitting components with extremely low power consumption.

Application of drag-reducing polymer solutions as test fluids for in vitro evaluation of potential blood damage in blood pumps.

PubMed

Daly, Amanda R; Sobajima, Hideo; Olia, Salim E; Takatani, Setsuo; Kameneva, Marina V

2010-01-01

In vitro evaluation of the potential of a circulatory-assist device to damage blood cells has generally been performed using blood from various species. Problems with this approach include the variability of blood sensitivity to mechanical stress in different species, preparation of blood including the adjustment of hematocrit to a standard value, changes in the mechanical properties of blood that occur during storage, and necessity to pool blood samples to obtain an adequate amount of blood for in vitro circulating systems. We investigated whether the mechanical degradation of a drag-reducing polymer (DRP) solution resulting in the loss of drag-reducing ability can indicate the degree of shear-induced blood damage within blood pumps. DRP solution (polyethylene oxide, 4,500 kDa, 1,000 ppm) or porcine blood were driven through a turbulent flow system by a centrifugal pump, either the Bio-Pump BPX-80 (Medtronic, Inc.) or CentriMag (Levitronix LLC) at a constant pressure gradient of 300 mm Hg for 120 minutes. DRP mechanical degradation was evaluated by reduction of flow rate and solution viscosity. A proposed index of DRP mechanical degradation (PDI) is similar to the normalized index of hemolysis (NIH) typically used to quantify the results of in vitro testing of blood pumps. Results indicate that the mechanical degradation of DRP solutions may provide a sensitive standard method for the evaluation of potential blood trauma produced by blood pumps without the use of blood.

Application of Drag-Reducing Polymer Solutions as Test Fluids for In Vitro Evaluation of Potential Blood Damage in Blood Pumps

PubMed Central

Daly, Amanda R.; Sobajima, Hideo; Olia, Salim E.; Takatani, Setsuo; Kameneva, Marina V.

2011-01-01

In vitro evaluation of the potential of a circulatory-assist device to damage blood cells has generally been performed using blood from various species. Problems with this approach include the variability of blood sensitivity to mechanical stress in different species, preparation of blood including the adjustment of hematocrit to a standard value, changes in the mechanical properties of blood that occur during storage, and necessity to pool blood samples to obtain an adequate amount of blood for in vitro circulating systems. We investigated whether the mechanical degradation of a drag-reducing polymer (DRP) solution resulting in the loss of drag-reducing ability can indicate the degree of shear-induced blood damage within blood pumps. DRP solution (polyethylene oxide, 4,500 kDa, 1,000 ppm) or porcine blood were driven through a turbulent flow system by a centrifugal pump, either the Bio-Pump BPX-80 (Medtronic, Inc.) or CentriMag (Levitronix LLC) at a constant pressure gradient of 300 mm Hg for 120 minutes. DRP mechanical degradation was evaluated by reduction of flow rate and solution viscosity. A proposed index of DRP mechanical degradation (PDI) is similar to the normalized index of hemolysis (NIH) typically used to quantify the results of in vitro testing of blood pumps. Results indicate that the mechanical degradation of DRP solutions may provide a sensitive standard method for the evaluation of potential blood trauma produced by blood pumps without the use of blood. PMID:20019596

Full On-Device Stay Points Detection in Smartphones for Location-Based Mobile Applications

PubMed Central

Pérez-Torres, Rafael; Torres-Huitzil, César; Galeana-Zapién, Hiram

2016-01-01

The tracking of frequently visited places, also known as stay points, is a critical feature in location-aware mobile applications as a way to adapt the information and services provided to smartphones users according to their moving patterns. Location based applications usually employ the GPS receiver along with Wi-Fi hot-spots and cellular cell tower mechanisms for estimating user location. Typically, fine-grained GPS location data are collected by the smartphone and transferred to dedicated servers for trajectory analysis and stay points detection. Such Mobile Cloud Computing approach has been successfully employed for extending smartphone’s battery lifetime by exchanging computation costs, assuming that on-device stay points detection is prohibitive. In this article, we propose and validate the feasibility of having an alternative event-driven mechanism for stay points detection that is executed fully on-device, and that provides higher energy savings by avoiding communication costs. Our solution is encapsulated in a sensing middleware for Android smartphones, where a stream of GPS location updates is collected in the background, supporting duty cycling schemes, and incrementally analyzed following an event-driven paradigm for stay points detection. To evaluate the performance of the proposed middleware, real world experiments were conducted under different stress levels, validating its power efficiency when compared against a Mobile Cloud Computing oriented solution. PMID:27754388

FBG in PVC foils for monitoring the knee joint movement during the rehabilitation process.

PubMed

Rocha, R P; Silva, A F; Carmo, J P; Correia, J H

2011-01-01

This paper presents a sensing electronic-free wearable solution for monitoring the body kinematics. The measuring of the knee movements, flexion and extension, with the corresponding joint acting as the rotation axis is shown as working principle. The proposed sensing system is based on a single optical Fiber-Bragg Grating (FBG) with a resonance wavelength of 1547.76 nm. The optical fiber with the FBG is placed inside a new polymeric foil composed by three flexible layers which facilitates its placement in the anatomic parts under investigation while maintaining full sensing capabilities. The way the device is placed in the specific body part to be measured enables the clear detection of the movements in respect to the joint. The proposed solution was tested using a prototype that was built to evaluate the device under different condition tests and also to assess the system's consistency. The designed and fabricated system demonstrates clear advantages in medical fields like physical therapy applications as optical fiber is not affected by electromagnetic interference nor does the system needs complex and expensive electronic systems and mechanical parts. Another advantage is the possibility to measure, record and evaluate specific mechanical parameters of the limbs' motion. Patients with bone, muscular and joint related health conditions, as well as athletes, are within the most important end-user applications.

Numerical Simulations of STOVL Hot Gas Ingestion in Ground Proximity Using a Multigrid Solution Procedure

NASA Technical Reports Server (NTRS)

Wang, Gang

2003-01-01

A multi grid solution procedure for the numerical simulation of turbulent flows in complex geometries has been developed. A Full Multigrid-Full Approximation Scheme (FMG-FAS) is incorporated into the continuity and momentum equations, while the scalars are decoupled from the multi grid V-cycle. A standard kappa-Epsilon turbulence model with wall functions has been used to close the governing equations. The numerical solution is accomplished by solving for the Cartesian velocity components either with a traditional grid staggering arrangement or with a multiple velocity grid staggering arrangement. The two solution methodologies are evaluated for relative computational efficiency. The solution procedure with traditional staggering arrangement is subsequently applied to calculate the flow and temperature fields around a model Short Take-off and Vertical Landing (STOVL) aircraft hovering in ground proximity.

Submergible torch for treating waste solutions and method thereof

DOEpatents

Mattus, A.J.

1994-12-06

A submergible torch is described for removing nitrate and/or nitrite ions from a waste solution containing nitrate and/or nitrite ions comprises: a torch tip, a fuel delivery mechanism, a fuel flow control mechanism, a catalyst, and a combustion chamber. The submergible torch is ignited to form a flame within the combustion chamber of the submergible torch. The torch is submerged in a waste solution containing nitrate and/or nitrite ions in such a manner that the flame is in contact with the waste solution and the catalyst and is maintained submerged for a period of time sufficient to decompose the nitrate and/or nitrite ions present in the waste solution. 2 figures.

Ca biogeochemical cycle at the beech tree - soil solution interface from the Strengbach CZO (NE France): a clue from stable Ca and radiogenic Sr isotopes

NASA Astrophysics Data System (ADS)

Schmitt, Anne-Désirée; Gangloff, Sophie; Labolle, François; Chabaux, François; Stille, Peter

2017-04-01

Stable calcium and radiogenic Sr are analysed in several organs from two beech trees that were collected in June and September in the Strengbach CZO (NE France) and in corresponding soil solutions. The combination of these two isotopic systems shows that the isotopic signatures of roots are dominated by Ca fractionation mechanisms and Sr, and thus Ca, source variations. In contrast, translocation mechanisms are only governed by Ca fractionation processes. This study also confirms in the field that the Ca uptake mechanisms from nutritive solutions are controlled by adsorption processes in small roots because of physico-chemical mechanisms. Similarly, a study of surface soil solutions suggests that recent soil waters are less affected by vegetation uptake than in the past, probably because of a decline in the growth of the vegetation that is linked to climate warming, which causes drought episodes. Thus, soil solutions reflect the role of soil components in addition to nutrient uptake by vegetation. This isotopic Ca-Sr study also helps to identify one-time events that are caused by snow cover melting and/or dry episodes that release cations.

An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.

PubMed

Watanabe, Hiroshi C; Banno, Misa; Sakurai, Minoru

2016-03-14

Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantum mechanical method. However, conventional quantum mechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations.

On the Vanishing Dissipation Limit for the Full Navier-Stokes-Fourier System with Non-slip Condition

NASA Astrophysics Data System (ADS)

Wang, Y.-G.; Zhu, S.-Y.

2018-06-01

In this paper, we study the vanishing dissipation limit problem for the full Navier-Stokes-Fourier equations with non-slip boundary condition in a smooth bounded domain Ω \\subseteq R3. By using Kato's idea (Math Sci Res Inst Publ 2:85-98, 1984) of constructing an artificial boundary layer, we obtain a sufficient condition for the convergence of the solution of the full Navier-Stokes-Fourier equations to the solution of the compressible Euler equations in the energy space L2(Ω ) uniformly in time.

Exploring hardness enhancement in superhard tungsten tetraboride-based solid solutions using radial X-ray diffraction

DOE PAGES

Xie, Miao; Mohammadi, Reza; Turner, Christopher L.; ...

2015-07-29

In this paper, we explore the hardening mechanisms in WB4-based solid solutions upon addition of Ta, Mn, and Cr using in situ radial X-ray diffraction techniques under nonhydrostatic pressure. By examining the lattice-supported differential strain, we provide insights into the mechanism for hardness increase in binary solid solutions at low dopant concentrations. Speculations on the combined effects of electronic structure and atomic size in ternary WB 4 solid solutions containing Ta with Mn or Cr are also included to understand the extremely high hardness of these materials.

Topical treatment of major omphalocoele: Acacia nilotica versus povidone-iodine: A randomised controlled study

PubMed Central

Eltayeb, Almoutaz A.; Mostafa, Mahmoud M.

2015-01-01

Background: Conservative management for major omphalocoele with topical agents as escharotics therapy is well established in practice. Different agents have been used in the past, including mercurochrome and alcohol, proved later to be unsafe. The aim of this study is to evaluate the efficacy and safety of the application of Acacia nilotica paste compared to povidone-iodine solution as a primary non-surgical treatment of major omphalocoele. Patients and Methods: A double-blind, randomised study was conducted on 24 cases of major omphalocoele where they were randomly divided into two equal groups; Group A treated with topical application of A. nilotica paste and Group B treated with topical application of povidone-iodine solution. Cases with gastroschisis, ruptured major omphalocoele or minor omphalocoele were excluded from the study. The evaluating parameters were size of the fascial defect in cm, period of mechanical ventilation if needed, time required for full oral feeding tolerance, duration of hospital stay and any short- or long-term complications. Results: There was no statistical significant difference between both groups regarding their gestational or post-natal age, weight and the mean umbilical port defect. Patients from Group A tolerated full oral feeding earlier and had shorter total hospital stay duration than those from Group B, but without a statistical significant difference (P = 0.347 and 0.242, respectively). The overall mortality rate was 33.3% without a statistical significant difference between both groups (P = 0.667). Conclusions: Application of A. nilotica is a safe and effective treatment of major omphalocoele as it was associated with rapid full enteral feeding tolerance, short duration of hospital stay and low mortality rate. PMID:26712288

Assessment of the ``cross-bridge''-induced interaction of red blood cells by optical trapping combined with microfluidics

NASA Astrophysics Data System (ADS)

Lee, Kisung; Wagner, Christian; Priezzhev, Alexander V.

2017-09-01

Red blood cell (RBC) aggregation is an intrinsic property of the blood that has a direct effect on the blood viscosity and circulation. Nevertheless, the mechanism behind the RBC aggregation has not been confirmed and is still under investigation with two major hypotheses, known as "depletion layer" and "cross-bridging." We aim to ultimately understand the mechanism of the RBC aggregation and clarify both models. To measure the cell interaction in vitro in different suspensions (including plasma, isotonic solution of fibrinogen, isotonic solution of fibrinogen with albumin, and phosphate buffer saline) while moving the aggregate from one solution to another, an approach combining optical trapping and microfluidics has been applied. The study reveals evidence that RBC aggregation in plasma is at least partly due to the cross-bridging mechanism. The cell interaction strength measured in the final solution was found to be significantly changed depending on the initial solution where the aggregate was formed.

Microfluidic model experiments on the injectability of monoclonal antibody solutions

NASA Astrophysics Data System (ADS)

Duchene, Charles; Filipe, Vasco; Nakach, Mostafa; Huille, Sylvain; Lindner, Anke

2017-11-01

Autoinjection devices that allow patients to self-administer medicine are becoming used more frequently; however, this advance comes with an increased need for precision in the injection process. The rare occurrence of protein aggregates in solutions of monoclonal antibodies constitutes a threat to the reliability of such devices. Here we study the flow of protein solutions containing aggregates in microfluidic model systems, mimicking injection devices, to gain fundamental understanding of the catastrophic clogging of constrictions of given size. We form aggregates by mechanically shaking or heating antibody solutions and then inject these solutions into microfluidic channels with varying types of constrictions. Geometrical clogging occurs when aggregates reach the size of the constriction and can in some cases be undone by increasing the applied pressure. We perform systematic experiments varying the relative aggregate size and the flow rate or applied pressure. The mechanical deformation of aggregates during their passage through constrictions is investigated to gain a better understanding of the clogging and unclogging mechanisms.

Bending nanowire growth in solution by mechanical disturbance.

PubMed

Wang, Chao; Wei, Yujie; Jiang, Hongyuan; Sun, Shouheng

2010-06-09

The effect of mechanical disturbance on one-dimensional nanocrystal growth in solution phase is investigated by controlled growth of Au nanowires with and without stirring. While a static growth leads to straight, single-crystal Au nanowires, the mechanic disturbance by stirring tends to bend the nanowire growth, yielding nanowire kinks abundant in various types of crystal defects including dislocations, twin boundaries, and grain boundaries. Mechanical modeling and analysis is introduced to elucidate the nanowire growth mechanisms in these two conditions. The provided fundamental understanding of crystal defect formation at nanoscale could be applied to guide the development of advanced nanomaterials with shape control and unique mechanical properties.

Transient and asymptotic behaviour of the binary breakage problem

NASA Astrophysics Data System (ADS)

Mantzaris, Nikos V.

2005-06-01

The general binary breakage problem with power-law breakage functions and two families of symmetric and asymmetric breakage kernels is studied in this work. A useful transformation leads to an equation that predicts self-similar solutions in its asymptotic limit and offers explicit knowledge of the mean size and particle density at each point in dimensionless time. A novel moving boundary algorithm in the transformed coordinate system is developed, allowing the accurate prediction of the full transient behaviour of the system from the initial condition up to the point where self-similarity is achieved, and beyond if necessary. The numerical algorithm is very rapid and its results are in excellent agreement with known analytical solutions. In the case of the symmetric breakage kernels only unimodal, self-similar number density functions are obtained asymptotically for all parameter values and independent of the initial conditions, while in the case of asymmetric breakage kernels, bimodality appears for high degrees of asymmetry and sharp breakage functions. For symmetric and discrete breakage kernels, self-similarity is not achieved. The solution exhibits sustained oscillations with amplitude that depends on the initial condition and the sharpness of the breakage mechanism, while the period is always fixed and equal to ln 2 with respect to dimensionless time.

Effects of feed solution chemistry on low pressure reverse osmosis filtration of cesium and strontium.

PubMed

Ding, Shiyuan; Yang, Yu; Huang, Haiou; Liu, Hengchen; Hou, Li-an

2015-08-30

The objective of this study was to identify the removal mechanisms of radionuclides by reverse osmosis (RO) membranes under conditions relevant to full-scale water treatment. For this purpose, the effects of feed solution chemistry on the removal of Cs and Sr by a low pressure RO system was investigated by systematically varying membrane surface charge, ionic composition, and organic matter concentrations. The results showed that the effects of solution chemistry on the filtration of Cs and Sr were related to their hydrated ionic radius, resulting in the predominance of the Donnan's effect and electrostatic interactions, respectively. Consequently, the rejection of Cs increased more pronouncedly than Sr with the increases of feed concentration. Due to the Donnan's effect, different anions decreased the rejection of Cs to different extents in accordance to the order of anions' radii as SO4(2-)>Cl(-)>NO3(-)>F(-). The variations in Sr rejection were influenced by the electrostatic interactions between Sr(2+) and the membrane. In addition, humic acid (HA) lowered the rejection of Cs and caused significant membrane flux decline, but did not change the rejection of Sr. Sr also aggravated HA fouling of the membrane. Copyright © 2015 Elsevier B.V. All rights reserved.

Proton transport by phosphate diffusion--a mechanism of facilitated CO2 transfer

PubMed Central

1976-01-01

We have measured CO2 fluxes across phosphate solutions at different carbonic anhydrase concentrations, bicarbonate concentration gradients, phosphate concentrations, and mobilities. Temperature was 22-25 degrees C, the pH of the phosphate solutions was 7.0-7.3. We found that under physiological conditions of pH and pCO2 a facilitated diffusion of CO2 occurs in addition to free diffusion when (a) sufficient carbonic anhydrase is present, and (b) a concentration gradient of HCO3- is established along with a pCO2 gradient, and (c) the phosphate buffer has a mobility comparable to that of bicarbonate. When the phosphate was immobilized by attaching 0.25-mm-long cellulose particles, no facilitation of CO2 diffusion was detectable. A mechanism of facilitated CO2 diffusion in phosphate solutions analogous to that in albumin solutions was proposed on the basis of these findings: bicarbonate diffusion together with a facilitated proton transport by phosphate diffusion. A mathematical model of this mechanism was formulated. The CO2 fluxed predicted by the model agree quantitatively with the experimentally determined fluxes. It is concluded that a highly effective proton transport mechanism acts in solutions of mobile phosphate buffers. By this mechanism; CO2 transfer may be increased up to fivefold and proton transfer may be increased to 10,000-fold. PMID:6619

A full potential flow analysis with realistic wake influence for helicopter rotor airload prediction

NASA Technical Reports Server (NTRS)

Egolf, T. Alan; Sparks, S. Patrick

1987-01-01

A 3-D, quasi-steady, full potential flow solver was adapted to include realistic wake influence for the aerodynamic analysis of helicopter rotors. The method is based on a finite difference solution of the full potential equation, using an inner and outer domain procedure for the blade flowfield to accommodate wake effects. The nonlinear flow is computed in the inner domain region using a finite difference solution method. The wake is modeled by a vortex lattice using prescribed geometry techniques to allow for the inclusion of realistic rotor wakes. The key feature of the analysis is that vortices contained within the finite difference mesh (inner domain) were treated with a vortex embedding technique while the influence of the remaining portion of the wake (in the outer domain) is impressed as a boundary condition on the outer surface of the finite difference mesh. The solution procedure couples the wake influence with the inner domain solution in a consistent and efficient solution process. The method has been applied to both hover and forward flight conditions. Correlation with subsonic and transonic hover airload data is shown which demonstrates the merits of the approach.

Investigation of Mechanical Properties and Fracture Simulation of Solution-Treated AA 5754

NASA Astrophysics Data System (ADS)

Kumar, Pankaj; Singh, Akhilendra

2017-10-01

In this work, mechanical properties and fracture toughness of as-received and solution-treated aluminum alloy 5754 (AA 5754) are experimentally evaluated. Solution heat treatment of the alloy is performed at 530 °C for 2 h, and then, quenching is done in water. Yield strength, ultimate tensile strength, impact toughness, hardness, fatigue life, brittle fracture toughness (K_{Ic} ) and ductile fracture toughness (J_{Ic} ) are evaluated for as-received and solution-treated alloy. Extended finite element method has been used for the simulation of tensile and fracture behavior of material. Heaviside function and asymptotic crack tip enrichment functions are used for modelling of the crack in the geometry. Ramberg-Osgood material model coupled with fracture energy is used to simulate the crack propagation. Fracture surfaces obtained from various mechanical tests are characterized by scanning electron microscopy.

Determination of the True Lateral Grain Size in Organic–Inorganic Halide Perovskite Thin Films

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

MacDonald, Gordon A.; Heveran, Chelsea M.; Yang, Mengjin

Here, methylammonium lead iodide (MAPbI 3) thin films were examined via piezoresponse force microscopy (PFM) and nanoindentation (NI) to determine if long-range atomic order existed across the full width and depth of the apparent grains. And from the PFM, the piezoelectric response of the films was strongly correlated with low-index planes of the crystal structure and ferroelastic domains in macroscale solution-grown MAPbI 3 crystals, which implied long-range order near the top surface. From the NI, it was found that the induced cracks were straight and extended across the full width of the apparent grains, which indicated that the long-range ordermore » was not limited to the near-surface region, but extended through the film thickness. Interestingly, the two MAPbI 3 processes examined resulted in subtle differences in the extracted electro-mechanical and fracture properties, but exhibited similar power conversion efficiencies of >17% in completed devices.« less

Direct and full-scale experimental verifications towards ground-satellite quantum key distribution

NASA Astrophysics Data System (ADS)

Wang, Jian-Yu; Yang, Bin; Liao, Sheng-Kai; Zhang, Liang; Shen, Qi; Hu, Xiao-Fang; Wu, Jin-Cai; Yang, Shi-Ji; Jiang, Hao; Tang, Yan-Lin; Zhong, Bo; Liang, Hao; Liu, Wei-Yue; Hu, Yi-Hua; Huang, Yong-Mei; Qi, Bo; Ren, Ji-Gang; Pan, Ge-Sheng; Yin, Juan; Jia, Jian-Jun; Chen, Yu-Ao; Chen, Kai; Peng, Cheng-Zhi; Pan, Jian-Wei

2013-05-01

Quantum key distribution (QKD) provides the only intrinsically unconditional secure method for communication based on the principle of quantum mechanics. Compared with fibre-based demonstrations, free-space links could provide the most appealing solution for communication over much larger distances. Despite significant efforts, all realizations to date rely on stationary sites. Experimental verifications are therefore extremely crucial for applications to a typical low Earth orbit satellite. To achieve direct and full-scale verifications of our set-up, we have carried out three independent experiments with a decoy-state QKD system, and overcome all conditions. The system is operated on a moving platform (using a turntable), on a floating platform (using a hot-air balloon), and with a high-loss channel to demonstrate performances under conditions of rapid motion, attitude change, vibration, random movement of satellites, and a high-loss regime. The experiments address wide ranges of all leading parameters relevant to low Earth orbit satellites. Our results pave the way towards ground-satellite QKD and a global quantum communication network.

Determination of the True Lateral Grain Size in Organic–Inorganic Halide Perovskite Thin Films

DOE PAGES

MacDonald, Gordon A.; Heveran, Chelsea M.; Yang, Mengjin; ...

2017-09-15

Here, methylammonium lead iodide (MAPbI 3) thin films were examined via piezoresponse force microscopy (PFM) and nanoindentation (NI) to determine if long-range atomic order existed across the full width and depth of the apparent grains. And from the PFM, the piezoelectric response of the films was strongly correlated with low-index planes of the crystal structure and ferroelastic domains in macroscale solution-grown MAPbI 3 crystals, which implied long-range order near the top surface. From the NI, it was found that the induced cracks were straight and extended across the full width of the apparent grains, which indicated that the long-range ordermore » was not limited to the near-surface region, but extended through the film thickness. Interestingly, the two MAPbI 3 processes examined resulted in subtle differences in the extracted electro-mechanical and fracture properties, but exhibited similar power conversion efficiencies of >17% in completed devices.« less

Magnetic power conversion with machines containing full or porous wheel heat exchangers

NASA Astrophysics Data System (ADS)

Egolf, Peter W.; Kitanovski, Andrej; Diebold, Marc; Gonin, Cyrill; Vuarnoz, Didier

2009-04-01

A first part of the article contains a thermodynamic theory describing the temperature distribution in a Curie wheel. The occurring nonlinear ordinary differential equation has an analytical solution. If a Curie wheel is stabilized by levitation, it is named Palmy wheel. These wheels show a full structure, and because of this reason, their uptake of heat from a flame (Curie wheel) or by (solar) light absorption (Palmy wheel) only on the periphery of a cylinder is very limited. To improve the method, a modification of the principle by introducing a convective heat transport into a porous wheel is discussed. By this the power conversion rate from a heat flux to mechanical and electric power is very much increased. The second part of the article presents results of a theoretical/numerical study on the efficiencies of magnetic power conversion plants operating with porous wheels. Furthermore, these efficiencies—which are promising—are compared with those of existing power conversion plants, as e.g. geothermal binary cycle power plants.

Gravitating Q-balls in the Affleck-Dine mechanism

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

Tamaki, Takashi; Sakai, Nobuyuki; Department of Education, Yamagata University, Yamagata 990-8560

2011-04-15

We investigate how gravity affects ''Q-balls'' with the Affleck-Dine potential V{sub AD}({phi}):=(m{sup 2}/2){phi}{sup 2} [1+Kln(({phi}/M)){sup 2}]. Contrary to the flat case, in which equilibrium solutions exist only if K<0, we find three types of gravitating solutions as follows. In the case that K<0, ordinary Q-ball solutions exist; there is an upper bound of the charge due to gravity. In the case that K=0, equilibrium solutions called (mini-)boson stars appear due to gravity; there is an upper bound of the charge, too. In the case that K>0, equilibrium solutions appear, too. In this case, these solutions are not asymptotically flat butmore » surrounded by Q-matter. These solutions might be important in considering a dark matter scenario in the Affleck-Dine mechanism.« less

Two-Dimensional Study of Mass Outflow from Central Gravitational Astrophysical Object. Analytical 2-D solutions for thermo-radiatively driven stellar winds.

NASA Astrophysics Data System (ADS)

Kakouris, A.

The present PhD Thesis deals with the two-dimensional description of the plasma outflow from central astrophysical objects. The concept of stellar winds was originated by Eugene Parker 1958, and has become a very hot area of research the last decade. Mass outflow from all types of stars, as well as AGNs, quasars or planetary nebulae are observed in all astrophysical scales indicating at least two-dimensional (2-D) features (e.g. Hughes (editor), 1991, Beams and jets in astrophysics, Cambridge University Press). In a first stage, the flows are modeled empirically but their origin has to be in accordance with the fluid mechanics and the conservation laws. So, self-consistent 2-D models are needed (i.e. full solutions of the total set of equations which conserve mass, momentum and energy). The main mechanisms of ejecting plasma from an astrophysical object are the thermal (similar to solar wind), the radiative and the magnetic. Self consistent analytical 2-D steady hydrodynamic (HD) solutions for stellar winds have been presented by Tsinganos & Vlastou 1988, Tsinganos & Trussoni 1990, Tsinganos & Sauty 1992 and Lima & Priest 1993. Following their description we derive a new set of solutions in the present work. Our main assumptions are steady state (\\partial/\\partial t = 0), axisymmetry to the rotational axis (\\partial/\\partial \\phi = 0) and helicoidal geometry for the streamlines (meridional velocity {\\vec u}_{\\theta} = {\\vec 0} ). Besides, the fluid is assumed to be a nonmagnetized fully ionized hydrogen. The model could be named as non polytropic since we do not follow the polytropic assumption with a constant polytropic exponent but we evaluate the total external energy needed by the 1st law of Thermodynamics. Also, the solutions are \\theta-self similar since the dependence to the colatitude is given from the beginning. The generalized differential rotation of the fluid is taken into account considering a dependence of the rotational velocity of (V\\phi \\propto \\sin\\mu \\theta / R ) where \\mu is a parameter and R the radial distance. Using these assumptions we derive fully analytical (only a Simpson integration is needed) 2-D solutions of four types (with velocity maximum either along the equator or the polar axis of the central astrophysical object). One of them (named as solution in Range I) exhibits suitable features for stellar wind interpretation with velocity maximum along the equator because the outflow starts subsonic at the stellar surface and terminates supersonic at infinity. The other solutions are subsonic (breeze) or they could be examined only as inflows. The Range I solution is applied to real astrophysical objects. Moreover, the thermally driven 2 - D solutions are extended including the radiative force due to the absorption of the stellar light in the fluid. So, the 2-D solutions represent thermally and radiatively driven flows. The assumptions for the radiative force inclusion are that the radiative acceleration is radial and it is a function of radial distance solely (i.e. it is independent of the velocity). The first radiatively driven wind model was presented in 1975 by Castor, Abbott & Klein and was applied to O5f main sequence stars. In order to describe the radiative origin of the massive winds from early and late spectral type stars, the radiative force is separated into its continuum, thick lines and thin lines parts. The mechanism of the continuous absorption is the Thomson scattering of the photons by the free plasma electrons and it is always present. If the line contribution corresponds to the thick absorption spectral lines the model is named as 'thick line driven' otherwise the atmosphere is thought 'optically thin'. In this Thesis we consider an optically thin atmosphere and in this case the radiative force is written as a power law of distance (Chen & Marlborough 1994, Lamers 1986). Moreover, we examine the exponential dependence of the radiative acceleration upon the radial distance and exponential deviations from power laws. We apply to supergiant B stars and we obtain results in agreement with observations (Underhill & i oazan 1982). In the first chapter of the Thesis, the reader is introduced in the concept of the astrophysical flows. I show some observational data for outflows and the basic mechanisms of the outflows are reported. In chapter 2, the basic hydrodynamic equations are presented. In chapter 3, some 1-D or 2-D models (relevant to this Thesis) are reported. The new results appear in chapters 4, 5, 6 which posses the 3/4 of the Thesis. In chapter 4, the basic assumptions are presented and the full mathematical derivation and deduction of the solutions are given. The inclusion of the radiative force is also given. In chapter 5, the thermally driven solution is applied to astrophysical objects. We first apply to Sun and to young T Tauri stars and to late type supergiant stars. The 2-D nature of the solutions is presented. We note that the model fails to describe the outflow at the stellar surface because it needs relatively high initial velocities. In that area the magnetic field plays probably an important role. I deduce the role of the centrifugal force in the solutions comparing it with the thermal pressure force, the radiative force and gravity. The result is that the influence of the centrifugal force is negligible. Moreover, I apply the thermally and radiatively driven solution in Range I to B type supergiants. The problem of the high initial velocity at the stellar surface is waved when the radiative force is important. The results coincide with observations. In chapter 6, the haracteristics of the model are summarized and compared with previous models.

Validation of a finite element method framework for cardiac mechanics applications

NASA Astrophysics Data System (ADS)

Danan, David; Le Rolle, Virginie; Hubert, Arnaud; Galli, Elena; Bernard, Anne; Donal, Erwan; Hernández, Alfredo I.

2017-11-01

Modeling cardiac mechanics is a particularly challenging task, mainly because of the poor understanding of the underlying physiology, the lack of observability and the complexity of the mechanical properties of myocardial tissues. The choice of cardiac mechanic solvers, especially, implies several difficulties, notably due to the potential instability arising from the nonlinearities inherent to the large deformation framework. Furthermore, the verification of the obtained simulations is a difficult task because there is no analytic solutions for these kinds of problems. Hence, the objective of this work is to provide a quantitative verification of a cardiac mechanics implementation based on two published benchmark problems. The first problem consists in deforming a bar whereas the second problem concerns the inflation of a truncated ellipsoid-shaped ventricle, both in the steady state case. Simulations were obtained by using the finite element software GETFEM++. Results were compared to the consensus solution published by 11 groups and the proposed solutions were indistinguishable. The validation of the proposed mechanical model implementation is an important step toward the proposition of a global model of cardiac electro-mechanical activity.

Fuel optimal maneuvers for spacecraft with fixed thrusters

NASA Technical Reports Server (NTRS)

Carter, T. C.

1982-01-01

Several mathematical models, including a minimum integral square criterion problem, were used for the qualitative investigation of fuel optimal maneuvers for spacecraft with fixed thrusters. The solutions consist of intervals of "full thrust" and "coast" indicating that thrusters do not need to be designed as "throttleable" for fuel optimal performance. For the primary model considered, singular solutions occur only if the optimal solution is "pure translation". "Time optimal" singular solutions can be found which consist of intervals of "coast" and "full thrust". The shape of the optimal fuel consumption curve as a function of flight time was found to depend on whether or not the initial state is in the region admitting singular solutions. Comparisons of fuel optimal maneuvers in deep space with those relative to a point in circular orbit indicate that qualitative differences in the solutions can occur. Computation of fuel consumption for certain "pure translation" cases indicates that considerable savings in fuel can result from the fuel optimal maneuvers.

Diffusion anisotropy of poor metal solute atoms in hcp-Ti

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

Scotti, Lucia, E-mail: lxs234@bham.ac.uk; Mottura, Alessandro, E-mail: a.mottura@bham.ac.uk

2015-05-28

Atom migration mechanisms influence a wide range of phenomena: solidification kinetics, phase equilibria, oxidation kinetics, precipitation of phases, and high-temperature deformation. In particular, solute diffusion mechanisms in α-Ti alloys can help explain their excellent high-temperature behaviour. The purpose of this work is to study self- and solute diffusion in hexagonal close-packed (hcp)-Ti, and its anisotropy, from first-principles using the 8-frequency model. The calculated diffusion coefficients show that diffusion energy barriers depend more on bonding characteristics of the solute rather than the size misfit with the host, while the extreme diffusion anisotropy of some solute elements in hcp-Ti is a resultmore » of the bond angle distortion.« less

Closed-form solutions for linear regulator-design of mechanical systems including optimal weighting matrix selection

NASA Technical Reports Server (NTRS)

Hanks, Brantley R.; Skelton, Robert E.

1991-01-01

This paper addresses the restriction of Linear Quadratic Regulator (LQR) solutions to the algebraic Riccati Equation to design spaces which can be implemented as passive structural members and/or dampers. A general closed-form solution to the optimal free-decay control problem is presented which is tailored for structural-mechanical systems. The solution includes, as subsets, special cases such as the Rayleigh Dissipation Function and total energy. Weighting matrix selection is a constrained choice among several parameters to obtain desired physical relationships. The closed-form solution is also applicable to active control design for systems where perfect, collocated actuator-sensor pairs exist. Some examples of simple spring mass systems are shown to illustrate key points.

Non-GPS full position and angular orientation onboard sensors for moving and stationary platforms

NASA Astrophysics Data System (ADS)

Dhadwal, Harbans S.; Rastegar, Jahangir; Feng, Dake; Kwok, Philip; Pereira, Carlos M.

2016-05-01

Angular orientation of both mobile and stationary objects continues to be an ongoing topic of interest for guidance and control as well as for non-GPS based solutions for geolocations of assets in any environment. Currently available sensors, which include inertia devices such as accelerometers and gyros; magnetometers; surface mounted antennas; radars; GPS; and optical line of sight devices, do not provide an acceptable solution for many applications, particularly for gun-fired munitions and for all-weather and all environment scenarios. A robust onboard full angular orientation sensor solution, based on a scanning polarized reference source and a polarized geometrical cavity orientation sensor, is presented. The full position of the object, in the reference source coordinate system, is determined by combining range data obtained using established time-of-flight techniques, with the angular orientation information.

A comparative study of full Navier-Stokes and Reduced Navier-Stokes analyses for separating flows within a diffusing inlet S-duct

NASA Technical Reports Server (NTRS)

Anderson, B. H.; Reddy, D. R.; Kapoor, K.

1993-01-01

A three-dimensional implicit Full Navier-Stokes (FNS) analysis and a 3D Reduced Navier-Stokes (RNS) initial value space marching solution technique has been applied to a class of separate flow problems within a diffusing S-duct configuration characterized as vortex-liftoff. Both Full Navier-Stokes and Reduced Navier-Stokes solution techniques were able to capture the overall flow physics of vortex lift-off, however more consideration must be given to the development of turbulence models for the prediction of the locations of separation and reattachment. This accounts for some of the discrepancies in the prediction of the relevant inlet distortion descriptors, particularly circumferential distortion. The 3D RNS solution technique adequately described the topological structure of flow separation associated with vortex lift-off.

Exploring the Counteracting Mechanism of Trehalose on Urea Conferred Protein Denaturation: A Molecular Dynamics Simulation Study.

PubMed

Paul, Subrata; Paul, Sandip

2015-07-30

To provide the underlying mechanism of the inhibiting effect of trehalose on the urea denatured protein, we perform classical molecular dynamics simulations of N-methylacetamide (NMA) in aqueous urea and/or trehalose solution. The site-site radial distribution functions and hydrogen bond properties indicate in binary urea solution the replacement of NMA-water hydrogen bonds by NMA-urea hydrogen bonds. On the other hand, in ternary urea and trehalose solution, trehalose does not replace the NMA-urea hydrogen bonds significantly; rather, it forms hydrogen bonds with the NMA molecule. The calculation of a preferential interaction parameter shows that, at the NMA surface, trehalose molecules are preferred and the preference for urea decreases slightly in ternary solution with respect to the binary solution. The exclusion of urea molecules in the ternary urea-NMA-trehalose system causes alleviation in van der Waals interaction energy between urea and NMA molecules. Our findings also reveal the following: (a) trehalose and urea induced second shell collapse of water structure, (b) a reduction in the mean trehalose cluster size in ternary solution, and (c) slowing down of translational motion of solution species in the presence of osmolytes. Implications of these results for the molecular explanations of the counteracting mechanism of trehalose on urea induced protein denaturation are discussed.

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

Xie, Miao; Mohammadi, Reza; Turner, Christopher L.

In this paper, we explore the hardening mechanisms in WB4-based solid solutions upon addition of Ta, Mn, and Cr using in situ radial X-ray diffraction techniques under nonhydrostatic pressure. By examining the lattice-supported differential strain, we provide insights into the mechanism for hardness increase in binary solid solutions at low dopant concentrations. Speculations on the combined effects of electronic structure and atomic size in ternary WB 4 solid solutions containing Ta with Mn or Cr are also included to understand the extremely high hardness of these materials.

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

Xie, Miao; Turner, Christopher L.; Mohammadi, Reza

In this work, we explore the hardening mechanisms in WB{sub 4}-based solid solutions upon addition of Ta, Mn, and Cr using in situ radial X-ray diffraction techniques under non-hydrostatic pressure. By examining the lattice-supported differential strain, we provide insights into the mechanism for hardness increase in binary solid solutions at low dopant concentrations. Speculations on the combined effects of electronic structure and atomic size in ternary WB{sub 4} solid solutions containing Ta with Mn or Cr are also included to understand the extremely high hardness of these materials.

Fluorimetric study of the mechanism of molecular association in aqueous solutions of polymethacrylic acid and sodium dodecylbenzenesulfonate

NASA Astrophysics Data System (ADS)

Sachko, A. V.; Zakordonskii, V. P.; Voloshinovskii, A. S.

2013-03-01

Fluorescent spectroscopy is used to investigate the processes of intermolecular association in mixed solutions of polymethacrylic acid (PMAA) and anionic sodium dodecylbenzenesulfonate (SDBS). We propose a model for describing the stage-by-stage mechanism of association processes and conclude that the nature of intermolecular associates depends on the PMAA-SDBS concentration ratio in the solution. Studying the kinetics of fluorescence decay reveals the simultaneous existence of two types of formations capable of pyrene solubilization.

Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.

PubMed

Li, Hui

2009-11-14

Linear response and variational treatment are formulated for Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) methods and combined discrete-continuum solvation models that incorporate self-consistently induced dipoles and charges. Due to the variational treatment, analytic nuclear gradients can be evaluated efficiently for these discrete and continuum solvation models. The forces and torques on the induced point dipoles and point charges can be evaluated using simple electrostatic formulas as for permanent point dipoles and point charges, in accordance with the electrostatic nature of these methods. Implementation and tests using the effective fragment potential (EFP, a polarizable force field) method and the conductorlike polarizable continuum model (CPCM) show that the nuclear gradients are as accurate as those in the gas phase HF and DFT methods. Using B3LYP/EFP/CPCM and time-dependent-B3LYP/EFP/CPCM methods, acetone S(0)-->S(1) excitation in aqueous solution is studied. The results are close to those from full B3LYP/CPCM calculations.

Modeling of Noise and Resistance of Semimetal Hg1-xCdxTe Quantum Well used as a Channel for THz Hot-Electron Bolometer.

PubMed

Melezhik, E O; Gumenjuk-Sichevska, J V; Sizov, F F

2016-12-01

Noise characteristics and resistance of semimetal-type mercury-cadmium-telluride quantum wells (QWs) at the liquid nitrogen temperature are studied numerically, and their dependence on the QW parameters and on the electron concentration is established. The QW band structure calculations are based on the full 8-band k.p Hamiltonian. The electron mobility is simulated by the direct iterative solution of the Boltzmann transport equation, which allows us to include correctly all the principal scattering mechanisms, elastic as well as inelastic.We find that the generation-recombination noise is strongly suppressed due to the very fast recombination processes in semimetal QWs. Hence, the thermal noise should be considered as a main THz sensitivity-limiting mechanism in those structures. Optimization of a semimetal Hg1-xCdxTe QW to make it an efficient THz bolometer channel should include the increase of electron concentration in the well and tuning the molar composition x close to the gapless regime.

Fructose-maltodextrin ratio in a carbohydrate-electrolyte solution differentially affects exogenous carbohydrate oxidation rate, gut comfort, and performance.

PubMed

O'Brien, Wendy J; Rowlands, David S

2011-01-01

Solutions containing multiple carbohydrates utilizing different intestinal transporters (glucose and fructose) show enhanced absorption, oxidation, and performance compared with single-carbohydrate solutions, but the impact of the ratio of these carbohydrates on outcomes is unknown. In a randomized double-blind crossover, 10 cyclists rode 150 min at 50% peak power, then performed an incremental test to exhaustion, while ingesting artificially sweetened water or one of three carbohydrate-salt solutions comprising fructose and maltodextrin in the respective following concentrations: 4.5 and 9% (0.5-Ratio), 6 and 7.5% (0.8-Ratio), and 7.5 and 6% (1.25-Ratio). The carbohydrates were ingested at 1.8 g/min and naturally (13)C-enriched to permit evaluation of oxidation rate by mass spectrometry and indirect calorimetry. Mean exogenous carbohydrate oxidation rates were 1.04, 1.14, and 1.05 g/min (coefficient of variation 20%) in 0.5-, 0.8-, and 1.25-Ratios, respectively, representing likely small increases in 0.8-Ratio of 11% (90% confidence limits; ± 4%) and 10% (± 4%) relative to 0.5- and 1.25-Ratios, respectively. Comparisons of fat and total and endogenous carbohydrate oxidation rates between solutions were unclear. Relative to 0.5-Ratio, there were moderate improvements to peak power with 0.8- (3.6%; 99% confidence limits ± 3.5%) and 1.25-Ratio (3.0%; ± 3.7%) but unclear with water (0.4%; ± 4.4%). Increases in stomach fullness, abdominal cramping, and nausea were lowest with the 0.8- followed by the 1.25-Ratio solution. At high carbohydrate-ingestion rate, greater benefits to endurance performance may result from ingestion of 0.8- to 1.25-Ratio fructose-maltodextrin solutions. Small perceptible improvements in gut comfort favor the 0.8-Ratio and provide a clearer suggestion of mechanism than the relationship with exogenous carbohydrate oxidation.

FULL-SCALE VIBRATING PERVAPORATION MEMBRANE UNIT: VOC REMOVAL FROM WATER AND SURFACTANT SOLUTIONS

EPA Science Inventory

A commercial-scale vibrating membrane system was evaluated for the separation of volatile organic compounds (VOCs) from aqueous solutions by pervaporation. Experiments with surrogate solutions of up to five VOCs in the presence and absence of a surfactant were performed to compar...

Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes

PubMed Central

Hu, Hao; Yang, Weitao

2013-01-01

Determining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simulation method to provide an accurate and efficient theoretical description of the molecular system. The computational costs of ab initio QM methods, however, have limited the application of ab initio QM/MM methods. Recent advances in ab initio QM/MM methods allowed the accurate simulation of the free energies for reactions in solution and in enzymes and thus paved the way for broader application of the ab initio QM/MM methods. We review here the theoretical developments and applications of the ab initio QM/MM methods, focusing on the determination of reaction path and the free energies of the reaction processes in solution and enzymes. PMID:24146439

Dimensional synthesis of a leg mechanism

NASA Astrophysics Data System (ADS)

Pop, F.; Lovasz, E.-Ch; Pop, C.; Dolga, V.

2016-08-01

An eight bar leg mechanism dimensional synthesis is presented. The mathematical model regarding the synthesis is described and the results obtained after computation are verified with help of 2D mechanism simulation in Matlab. This mechanism, inspired from proposed solution of Theo Jansen, is integrated into the structure of a 2 DOF quadruped robot. With help of the kinematic synthesis method described, it is tried to determine new dimensions for the mechanism, based on a set of initial conditions. These are established by taking into account the movement of the end point of the leg mechanism, which enters in contact with the ground, during walking. An optimization process based on the results obtained can be conducted further in order to find a better solution for the leg mechanism.

Exploring Communication Challenges Between Nurses and Mechanically Ventilated Patients in the Intensive Care Unit: A Structured Review.

PubMed

Dithole, Kefalotse; Sibanda, Sambulelwe; Moleki, Mary M; Thupayagale-Tshweneagae, Gloria

2016-06-01

Mechanical ventilation is a necessary procedure for patients with a range of illnesses and conditions. Mechanical ventilation affects voice production, leaving patients unable to communicate their needs with nurses and family. The communication difficulty causes distress, frustration, and anger if not attended to. This structured review sought to identify communication challenges which exist between nurses and mechanically ventilated patients in intensive care units (ICU) and hence explore possible solutions to improve these communication challenges. A electronic search of MEDLINE, CINAHL, and PsycINFO was conducted to identify relevant literature on nurse-patient communication challenges in the ICU published between January 2005 and December 2014. Studies meeting the inclusion criteria were retrieved in full, reviewed, and study quality assessed. Six studies were identified for inclusion in the review. Analysis identified five core influences on communication in the ICU: patient's consciousness level, nature of nurse-patient interactions, communication methods, staff skills and perceptions, and the intensive care physical environment. An evidence-based and multifactorial communication intervention encompassing staff skills development and training, development of relevant patient materials or devices and collaborations with relevant health professionals like speech and language therapists has the potential to improve nurse-patient communication in the ICU and hence improve patient outcomes. © 2016 Sigma Theta Tau International.

Focal mechanisms and moment magnitudes of micro-earthquakes in central Brazil by waveform inversion with quality assessment and inference of the local stress field

NASA Astrophysics Data System (ADS)

Carvalho, Juraci; Barros, Lucas Vieira; Zahradník, Jiří

2016-11-01

This paper documents an investigation on the use of full waveform inversion to retrieve focal mechanisms of 11 micro-earthquakes (Mw 0.8 to 1.4). The events represent aftershocks of a 5.0 mb earthquake that occurred on October 8, 2010 close to the city of Mara Rosa in the state of Goiás, Brazil. The main contribution of the work lies in demonstrating the feasibility of waveform inversion of such weak events. The inversion was made possible thanks to recordings available at 8 temporary seismic stations in epicentral distances of less than 8 km, at which waveforms can be successfully modeled at relatively high frequencies (1.5-2.0 Hz). On average, the fault-plane solutions obtained are in agreement with a composite focal mechanism previously calculated from first-motion polarities. They also agree with the fault geometry inferred from precise relocation of the Mara Rosa aftershock sequence. The focal mechanisms provide an estimate of the local stress field. This paper serves as a pilot study for similar investigations in intraplate regions where the stress-field investigations are difficult due to rare earthquake occurrences, and where weak events must be studied with a detailed quality assessment.

Characterization of Silk/Poly 3-Hydroxybutyrate-chitosan-multi-walled Carbon Nanotube Micro-nano Scaffold: A New Hybrid Scaffold for Tissue Engineering Applications.

PubMed

Mirmusavi, Mohammad Hossein; Karbasi, Saeed; Semnani, Dariush; Kharazi, Anousheh Zargar

2018-01-01

Long-term healing tissue engineering scaffolds must hold its full mechanical strength at least for 12 weeks. Nano-micro scaffolds consist of electrospinning nanofibers and textile microfibers to support cell behavior and mechanical strength, respectively. The new nano-micro hybrid scaffold was fabricated by electrospinning poly 3-hydroxybutyrate-chitosan-multi-walled carbon nanotube (MWNT functionalized by COOH) solution on knitted silk in a random manner with different amounts of MWNT. The physical, mechanical, and biodegradation properties were assessed through scanning electron microscopy, Fourier-transform infrared (FTIR) spectroscopy, water contact angle test, tensile strength test, and weight loss test. The scaffold without MWNT was chosen as control sample. An increase in the amount of MWNT up to 1 wt% leads to better fiber diameter distribution, more hydrophilicity, biodegradation rate, and higher tensile strength in comparison with other samples. The porosity percentage of all scaffolds is more than 80%. According to FTIR spectra, the nanofibrous coat on knitted silk did not have any effect on silk fibroin crystallinity structures, and according to tensile strength test, the coat had a significant effect on tensile strength in comparison with pure knitted silk ( P ≤ 0.05). The average fiber diameter decreased due to an increase in electrical conductivity of the solution and fiber stretch in electrical field due to MWNTs. The scaffold containing 1 wt% MWNT was more hydrophilic due to the presence of many COOH groups of functionalized MWNT, thus an increase in the hydrolysis and degradation rate of this sample. High intrinsic tensile strength of MWNTs and improvement of nano-micro interface connection lead to an increase in tensile strength in scaffolds containing MWNT.

Characterization of Silk/Poly 3-Hydroxybutyrate-chitosan-multi-walled Carbon Nanotube Micro-nano Scaffold: A New Hybrid Scaffold for Tissue Engineering Applications

PubMed Central

Mirmusavi, Mohammad Hossein; Karbasi, Saeed; Semnani, Dariush; Kharazi, Anousheh Zargar

2018-01-01

Background: Long-term healing tissue engineering scaffolds must hold its full mechanical strength at least for 12 weeks. Nano-micro scaffolds consist of electrospinning nanofibers and textile microfibers to support cell behavior and mechanical strength, respectively. Methods: The new nano-micro hybrid scaffold was fabricated by electrospinning poly 3-hydroxybutyrate-chitosan-multi-walled carbon nanotube (MWNT functionalized by COOH) solution on knitted silk in a random manner with different amounts of MWNT. The physical, mechanical, and biodegradation properties were assessed through scanning electron microscopy, Fourier-transform infrared (FTIR) spectroscopy, water contact angle test, tensile strength test, and weight loss test. The scaffold without MWNT was chosen as control sample. Results: An increase in the amount of MWNT up to 1 wt% leads to better fiber diameter distribution, more hydrophilicity, biodegradation rate, and higher tensile strength in comparison with other samples. The porosity percentage of all scaffolds is more than 80%. According to FTIR spectra, the nanofibrous coat on knitted silk did not have any effect on silk fibroin crystallinity structures, and according to tensile strength test, the coat had a significant effect on tensile strength in comparison with pure knitted silk (P ≤ 0.05). The average fiber diameter decreased due to an increase in electrical conductivity of the solution and fiber stretch in electrical field due to MWNTs. The scaffold containing 1 wt% MWNT was more hydrophilic due to the presence of many COOH groups of functionalized MWNT, thus an increase in the hydrolysis and degradation rate of this sample. Conclusions: High intrinsic tensile strength of MWNTs and improvement of nano-micro interface connection lead to an increase in tensile strength in scaffolds containing MWNT. PMID:29535924

Solute Transport of Negatively Charged Contrast Agents Across Articular Surface of Injured Cartilage.

PubMed

Kokkonen, H T; Chin, H C; Töyräs, J; Jurvelin, J S; Quinn, T M

2017-04-01

Solute transport through the extracellular matrix (ECM) is crucial to chondrocyte metabolism. Cartilage injury affects solute transport in cartilage due to alterations in ECM structure and solute-matrix interactions. Therefore, cartilage injury may be detected by using contrast agent-based clinical imaging. In the present study, effects of mechanical injury on transport of negatively charged contrast agents in cartilage were characterized. Using cartilage plugs injured by mechanical compression protocol, effective partition coefficients and diffusion fluxes of iodine- and gadolinium-based contrast agents were measured using high resolution microCT imaging. For all contrast agents studied, effective diffusion fluxes increased significantly, particularly at early times during the diffusion process (38 and 33% increase after 4 min, P < 0.05 for iodine and Gd-DTPA; and 76% increase after 10 min for diatrizoate, P < 0.05). Effective partition coefficients were unaffected in mechanically injured cartilage. Mechanical injury reduced PG content and collagen integrity in cartilage superficial zone. This study suggests that alterations in contrast agent diffusion flux, a non-equilibrium transport parameter, provides a more sensitive indicator for assessment of cartilage matrix integrity than partition coefficient and the equilibrium distribution of solute. These findings may help in developing clinical methods of contrast agent-based imaging to detect cartilage injury.

Effect of glycerol concentrations on the mechanical properties of additive manufactured porous calcium polyphosphate structures for bone substitute applications.

PubMed

Sheydaeian, Esmat; Vlasea, Mihaela; Woo, Ami; Pilliar, Robert; Hu, Eugene; Toyserkani, Ehsan

2017-05-01

This article addresses the effects of glycerol (GLY) concentrations on the mechanical properties of calcium polyphosphate (CPP) bone substitute structures manufactured using binder jetting additive manufacturing. To achieve this goal, nine types of water-based binder solutions were prepared with 10, 12.5, and 15 wt % GLY liquid-binding agent, mixed, respectively, with 0, 0.75, and 1.5 wt % ethylene glycol diacetate (EGD) flow enhancer. The print quality of each of the solutions was established quantitatively using an image processing algorithm. The print quality analysis narrowed down the solutions to three batches containing 1.5 wt % EGD and variable amount of GLY. These solutions were used to manufacture porous CPP bone substitute samples, which were characterized physically to determine shrinkage, porosity, microstructure, and compression strength. The 12.5 wt % GLY, 1.5 wt % EGD solution resulted in the highest mechanical strength after sintering (34.6 ± 5.8 MPa), illustrating similar mechanical properties when compared to previous studies (33.9 ± 6.3 MPa) of additively manufactured CPP bone substitutes using a commercially available binder. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 105B: 828-835, 2017. © 2016 Wiley Periodicals, Inc.

Theoretical Modeling of Hydrogen Bonding in omolecular Solutions: The Combination of Quantum Mechanics and Molecular Mechanics

NASA Astrophysics Data System (ADS)

Ma, Jing; Jiang, Nan; Li, Hui

Hydrogen bonding interaction takes an important position in solutions. The non-classic nature of hydrogen bonding requires the resource-demanding quantum mechanical (QM) calculations. The molecular mechanics (MM) method, with much lower computational load, is applicable to the large-sized system. The combination of QM and MM is an efficient way in the treatment of solution. Taking advantage of the low-cost energy-based fragmentation QM approach (in which the o-molecule is divided into several subsystems, and QM calculation is carried out on each subsystem that is embedded in the environment of background charges of distant parts), the fragmentation-based QM/MM and polarization models have been implemented for the modeling of o-molecule in aqueous solutions, respectively. Within the framework of the fragmentation-based QM/MM hybrid model, the solute is treated by the fragmentation QM calculation while the numerous solvent molecules are described by MM. In the polarization model, the polarizability is considered by allowing the partial charges and fragment-centered dipole moments to be variables, with values coming from the energy-based fragmentation QM calculations. Applications of these two methods to the solvated long oligomers and cyclic peptides have demonstrated that the hydrogen bonding interaction affects the dynamic change in chain conformations of backbone.

Decomposition mechanism of chromite in sulfuric acid-dichromic acid solution

NASA Astrophysics Data System (ADS)

Zhao, Qing; Liu, Cheng-jun; Li, Bao-kuan; Jiang, Mao-fa

2017-12-01

The sulfuric acid leaching process is regarded as a promising, cleaner method to prepare trivalent chromium products from chromite; however, the decomposition mechanism of the ore is poorly understood. In this work, binary spinels of Mg-Al, Mg-Fe, and Mg-Cr in the powdered and lump states were synthesized and used as raw materials to investigate the decomposition mechanism of chromite in sulfuric acid-dichromic acid solution. The leaching yields of metallic elements and the changes in morphology of the spinel were studied. The experimental results showed that the three spinels were stable in sulfuric acid solution and that dichromic acid had little influence on the decomposition behavior of the Mg-Al spinel and Mg-Fe spinel because Mg2+, Al3+, and Fe3+ in spinels cannot be oxidized by Cr6+. However, in the case of the Mg-Cr spinel, dichromic acid substantially promoted the decomposition efficiency and functioned as a catalyst. The decomposition mechanism of chromite in sulfuric acid-dichromic acid solution was illustrated on the basis of the findings of this study.

Spatial evolution of quantum mechanical states

NASA Astrophysics Data System (ADS)

Christensen, N. D.; Unger, J. E.; Pinto, S.; Su, Q.; Grobe, R.

2018-02-01

The time-dependent Schrödinger equation is solved traditionally as an initial-time value problem, where its solution is obtained by the action of the unitary time-evolution propagator on the quantum state that is known at all spatial locations but only at t = 0. We generalize this approach by examining the spatial evolution from a state that is, by contrast, known at all times t, but only at one specific location. The corresponding spatial-evolution propagator turns out to be pseudo-unitary. In contrast to the real energies that govern the usual (unitary) time evolution, the spatial evolution can therefore require complex phases associated with dynamically relevant solutions that grow exponentially. By introducing a generalized scalar product, for which the spatial generator is Hermitian, one can show that the temporal integral over the probability current density is spatially conserved, in full analogy to the usual norm of the state, which is temporally conserved. As an application of the spatial propagation formalism, we introduce a spatial backtracking technique that permits us to reconstruct any quantum information about an atom from the ionization data measured at a detector outside the interaction region.

An experimental design approach for modeling As(V) adsorption from aqueous solution by activated carbon.

PubMed

Bakkal Gula, C; Bilgin Simsek, E; Duranoglu, D; Beker, U

2015-01-01

The present paper discusses response surface methodology as an efficient approach for predictive model building and optimization of As(V) adsorption on activated carbon derived from a food industry waste: peach stones. The objectives of the study are application of a three-factor 2³ full factorial and central composite design technique for maximizing As(V) removal by produced activated carbon, and examination of the interactive effects of three independent variables (i.e., solution pH, temperature, and initial concentration) on As(V) adsorption capacity. Adsorption equilibrium was investigated by using Langmuir, Freundlich, and Dubinin-Radushkevich isotherm models. First-order and second-order kinetic equations were used for modeling of adsorption kinetics. Thermodynamic parameters (ΔG °, ΔH °, and ΔS °) were calculated and used to explain the As(V) adsorption mechanism. The negative value of ΔH (-7.778 kJ mol⁻¹) supported the exothermic nature of the sorption process and the Gibbs free energy values (ΔG°) were found to be negative, which indicates that the As(V) adsorption is feasible and spontaneous.

Distributed storage and cloud computing: a test case

NASA Astrophysics Data System (ADS)

Piano, S.; Delia Ricca, G.

2014-06-01

Since 2003 the computing farm hosted by the INFN Tier3 facility in Trieste supports the activities of many scientific communities. Hundreds of jobs from 45 different VOs, including those of the LHC experiments, are processed simultaneously. Given that normally the requirements of the different computational communities are not synchronized, the probability that at any given time the resources owned by one of the participants are not fully utilized is quite high. A balanced compensation should in principle allocate the free resources to other users, but there are limits to this mechanism. In fact, the Trieste site may not hold the amount of data needed to attract enough analysis jobs, and even in that case there could be a lack of bandwidth for their access. The Trieste ALICE and CMS computing groups, in collaboration with other Italian groups, aim to overcome the limitations of existing solutions using two approaches: sharing the data among all the participants taking full advantage of GARR-X wide area networks (10 GB/s) and integrating the resources dedicated to batch analysis with the ones reserved for dynamic interactive analysis, through modern solutions as cloud computing.

Influence of DMPS on the water retention capacity of electroporated stratum corneum: ATR-FTIR study.

PubMed

Sckolnick, Maria; Hui, Sek-Wen; Sen, Arindam

2008-02-28

Anionic lipids like phosphatidylserine are known to significantly enhance electroporation mediated transepidermal transport of polar solutes of molecular weights up to 10kDa. The underlying mechanism of the effect of anionic lipids on transdermal transport is not fully understood. The main barrier to transdermal transport lies within the intercellular lipid matrix (ILM) of the stratum corneum (SC) and our previous studies indicate that dimyristoyl phosphatidylserine (DMPS) can perturb the packing of this lipid matrix. Here we report on our investigation on water retention in the SC following electroporation in the presence and the absence of DMPS. The water content in the outer most layers of the SC of full thickness porcine skin was determined using ATR-FTIR-spectroscopy. The results show that in the presence of DMPS, the SC remains in a state of enhanced hydration for longer periods after electroporation. This increase in water retention in the SC by DMPS is likely to play an important role in trans-epidermal transport, since improved hydration of the skin barrier can be expected to increase the partitioning of polar solutes and possibly the permeability.

The era of micro and nano systems in the biomedical area: bridging the research and innovation gap.

PubMed

Lymberis, A

2011-01-01

The area of Micro and Nano systems (MNS) focuses on heterogeneous integration of technologies (e.g. electronics, mechanics and biotechnology) and implementation of multiple functionalities (e.g. sensing, processing, communication, energy and actuation) into small systems. A significant amount of MNS activities targets development and testing of systems enabling biomedicine and personal health solutions. Convergence of micro-nano-bio and Information & communication technologies is being leading to enabling innovative solutions e.g. for in-vitro testing and in vivo interaction with the human body for early diagnosis and minimally invasive therapy. Of particular interest are smart wearable systems such as smart textiles aiming at the full integration of sensors/actuators, energy sources, processing and communication within the clothes to enable non-invasive personal health, lifestyle, safety and emergency applications. The paper presents on going major R&D activities on micro-nano-bio systems (MNBS) and wearable systems for pHealth under the European Union R&D Programs, Information and Communication Technologies (ICT) priority; it also identifies gaps and discusses key challenges for the future.

Structural Solutions for Low-Cost Bamboo Frames: Experimental Tests and Constructive Assessments

PubMed Central

Sassu, Mauro; De Falco, Anna; Giresini, Linda; Puppio, Mario Lucio

2016-01-01

Experimental tests and constructive assessments are presented for a simple bamboo framed structure with innovative low-cost and low technology joints, specifically conceived for small buildings in developing countries. Two full scale one-storey bamboo frames have been designed by using the simplest joints solution among three different tested typologies. The entire building process is based on low-technology and natural materials: bamboo canes, wooden cylinders, plywood plates and canapé rods. The first full scale specimen (Unit A) is a one-storey single deck truss structure subjected to monotonic collapse test; the second full scale specimen (Unit B) is a one-storey double deck truss structure used to evaluate the construction time throughout assembling tests. The first full scale specimen showed ductility in collapse and ease in strengthening; the second one showed remarkable ease and speed in assembling structural elements. Finally several constructive solutions are suggested for the design of simple one-storey buildings; they are addressed to four purposes (housing, school, chapel, health center) by the composition of the proposed full scale bamboo frames. Ease of use and maintenance with a low level of technology contribute to application in developing countries although not exclusively. PMID:28773472

Mechanism of oxygen reduction reaction on Pt(111) in alkaline solution: Importance of chemisorbed water on surface

DOE PAGES

Liu, Shizhong; White, Michael G.; Liu, Ping

2016-06-30

Here, we report a detailed mechanistic study of the oxygen reduction reaction (ORR) on Pt(111) in alkaline solution, combining density functional theory and kinetic Monte Carlo simulations. A complex reaction network including four possible pathways via either 2e – or 4e – transfer is established and is able to reproduce the experimental measured polarization curve at both low- and high-potential regions. Our results show that it is essential to account for solvation by water and the dynamic coverage of *OH to describe the reaction kinetics well. In addition, a chemisorbed water (*H 2O)-mediated mechanism including 4e – transfers is identified,more » where the reduction steps via *H 2O on the surface are potential-independent and only the final removal of *OH from the surface in the form of OH –(aq) contributes to the current. For the ORR in alkaline solutions, such a mechanism is more competitive than the associative and dissociative mechanisms typically used to describe the ORR in acid solution. Finally, *OH and **O 2 intermediates are found to be critically important for tuning the ORR activity of Pt in alkaline solution. To enhance the activity, the binding of Pt should be tuned in such a way that *OH binding is weak enough to release more surface sites under working conditions, while **O 2 binding is strong enough to enable the ORR via the 4e – transfer mechanism.« less

FULL-SCALE VIBRATING PERVAPORATION MEMBRANE UNIT: VOC REMOVAL FROM WATER AND SURFACTANT SOLUTIONS

EPA Science Inventory

A commercial-scale vibrating membrane system with 10 square meters of membrane area was evaluated for the separation of volatile organic compounds (VOCs) from aqueous solutions by pervaporation. Experiments with surrogate solutions of up to five VOCs in the presence and absence o...

Short-time Lyapunov exponent analysis and the transition to chaos in Taylor-Couette flow

NASA Technical Reports Server (NTRS)

Vastano, John A.; Moser, Robert D.

1991-01-01

The physical mechanism driving the weakly chaotic Taylor-Couette flow is investigated using the short-time Liapunov exponent analysis. In this procedure, the transition from quasi-periodicity to chaos is studied using direct numerical 3D simulations of axially periodic Taylor-Couette flow, and a partial Liapunov exponent spectrum for the flow is computed by simultaneously advancing the full solution and a set of perturbations. It is shown that the short-time Liapunov exponent analysis yields more information on the exponents and dimension than that obtained from the common Liapunov exponent calculations. Results show that the chaotic state studied here is caused by a Kelvin-Helmholtz-type instability of the outflow boundary jet of Taylor vortices.

INTERNATIONAL CONFERENCE ON SEMICONDUCTOR INJECTION LASERS SELCO-87: Metal-organic vapor phase epitaxy of (GaAl)As for 0.85-μm laser diodes

NASA Astrophysics Data System (ADS)

Jacobs, K.; Bugge, F.; Butzke, G.; Lehmann, L.; Schimko, R.

1988-11-01

Metal-organic vapor phase epitaxy was used to grow stripe heterolaser diodes that were hitherto fabricated by liquid phase epitaxy. The main relationships between the growth parameters (partial input pressures, temperatures) and the properties of materials (thicknesses, solid-solution compositions, carrier densities) were investigated. The results were in full agreement with the mechanism of growth controlled by a vapor-phase diffusion. The results achieved routinely in the growth of GaAs are reported. It is shown that double heterostructure laser diodes fabricated by metal-organic vapor phase epitaxy compete favorably with those grown so far by liquid phase epitaxy, including their degradation and reliability.

Retention of pesticide Endosulfan by nanofiltration: influence of organic matter-pesticide complexation and solute-membrane interactions.

PubMed

De Munari, Annalisa; Semiao, Andrea Joana Correia; Antizar-Ladislao, Blanca

2013-06-15

Nanofiltration (NF) is a well-established process used in drinking water production to effectively remove Natural Organic Matter (NOM) and organic micropollutants. The presence of NOM has been shown to have contrasting results on micropollutant retention by NF membranes and removal mechanisms are to date poorly understood. The permeate water quality can therefore vary during operation and its decrease would be an undesired outcome for potable water treatment. It is hence important to establish the mechanisms involved in the removal of organic micropollutants by NF membranes in the presence of NOM. In this study, the retention mechanisms of pesticide Endosulfan (ES) in the presence of humic acids (HA) by two NF membranes, TFC-SR2 and TFC-SR3, a "loose" and a "tight" membrane, respectively, were elucidated. The results showed that two mechanisms were involved: (1) the formation of ES-HA complexes (solute-solute interactions), determined from solid-phase micro-extraction (SPME), increased ES retention, and (2) the interactions between HA and the membrane (solute-membrane interactions) increased membrane molecular weight cut-off (MWCO) and decreased ES retention. HA concentration, pH, and the ratio between micropollutant molecular weight (MW) and membrane MWCO were shown to influence ES retention mechanisms. In the absence of HA-membrane interactions at pH 4, an increase of HA concentration increased ES retention from 60% to 80% for the TFC-SR2 and from 80% to 95% for the TFC-SR3 due to ES-HA complex formation. At pH 8, interactions between HA and the loose TFC-SR2 increased the membrane MWCO from 460 to 496 g/mol and ES retention decreased from 55% to 30%, as HA-membrane interactions were the dominant mechanism for ES retention. In contrast, for the "tight" TFC-SR3 membrane the increase in the MWCO (from 165 to 179 g/mol), was not sufficient to decrease ES retention which was dominated by ES-HA interactions. Quantification of the contribution of both solute-solute interactions and solute-membrane interactions is hence fundamental in understanding the removal mechanisms of micropollutant by NF membranes in the presence of NOM in order to optimize the treatment process. Copyright © 2013 Elsevier Ltd. All rights reserved.

Effect of Water on the Thermo-Mechanical Behavior of Carbon Cloth Phenolic

NASA Technical Reports Server (NTRS)

Sullivan, Roy M.; Stokes, Eric; Baker, Eric H.

2011-01-01

The results of thermo-mechanical experiments, which were conducted previously by one of the authors, are reviewed. The strain in the direction normal to the fabric plane was measured as a function of temperature for a variety of initial moisture contents and heating rates. In this paper, the general features of the thermo-mechanical response are discussed and the effect of heating rate and initial moisture content are highlighted. The mechanical interaction between the phenolic polymer and water trapped within its free volumes as the polymer is heated to high temperatures is discussed. An equation for the internal stresses which are generated within the polymer due to trapped water is obtained from the total stress expression for a binary mixture of polymer and water. Numerical solutions for moisture diffusion in the thermo-mechanical experiments were performed and the results of these solutions are presented. The results of the moisture diffusion solutions help to explain the effects of heating rate and moisture content on the strain behavior normal to the fabric plane.

Validation of the enthalpy method by means of analytical solution

NASA Astrophysics Data System (ADS)

Kleiner, Thomas; Rückamp, Martin; Bondzio, Johannes; Humbert, Angelika

2014-05-01

Numerical simulations moved in the recent year(s) from describing the cold-temperate transition surface (CTS) towards an enthalpy description, which allows avoiding incorporating a singular surface inside the model (Aschwanden et al., 2012). In Enthalpy methods the CTS is represented as a level set of the enthalpy state variable. This method has several numerical and practical advantages (e.g. representation of the full energy by one scalar field, no restriction to topology and shape of the CTS). The proposed method is rather new in glaciology and to our knowledge not verified and validated against analytical solutions. Unfortunately we are still lacking analytical solutions for sufficiently complex thermo-mechanically coupled polythermal ice flow. However, we present two experiments to test the implementation of the enthalpy equation and corresponding boundary conditions. The first experiment tests particularly the functionality of the boundary condition scheme and the corresponding basal melt rate calculation. Dependent on the different thermal situations that occur at the base, the numerical code may have to switch to another boundary type (from Neuman to Dirichlet or vice versa). The main idea of this set-up is to test the reversibility during transients. A former cold ice body that run through a warmer period with an associated built up of a liquid water layer at the base must be able to return to its initial steady state. Since we impose several assumptions on the experiment design analytical solutions can be formulated for different quantities during distinct stages of the simulation. The second experiment tests the positioning of the internal CTS in a parallel-sided polythermal slab. We compare our simulation results to the analytical solution proposed by Greve and Blatter (2009). Results from three different ice flow-models (COMIce, ISSM, TIMFD3) are presented.

Semianalytical Solution for the Deformation of an Elastic Layer under an Axisymmetrically Distributed Power-Form Load: Application to Fluid-Jet-Induced Indentation of Biological Soft Tissues.

PubMed

Lu, Minhua; Huang, Shuai; Yang, Xianglong; Yang, Lei; Mao, Rui

2017-01-01

Fluid-jet-based indentation is used as a noncontact excitation technique by systems measuring the mechanical properties of soft tissues. However, the application of these devices has been hindered by the lack of theoretical solutions. This study developed a mathematical model for testing the indentation induced by a fluid jet and determined a semianalytical solution. The soft tissue was modeled as an elastic layer bonded to a rigid base. The pressure of the fluid jet impinging on the soft tissue was assumed to have a power-form function. The semianalytical solution was verified in detail using finite-element modeling, with excellent agreement being achieved. The effects of several parameters on the solution behaviors are reported, and a method for applying the solution to determine the mechanical properties of soft tissues is suggested.

Structural, thermodynamic, and mechanical properties of WCu solid solutions

NASA Astrophysics Data System (ADS)

Liang, C. P.; Wu, C. Y.; Fan, J. L.; Gong, H. R.

2017-11-01

Various properties of Wsbnd Cu solid solutions are systematically investigated through a combined use of first-principles calculation, cluster expansion, special quasirandom structures (SQS), and lattice dynamics. It is shown that SQS are effective to unravel the intrinsic nature of solid solutions, and that BCC and FCC W100-xCux solid solutions are energetically more stable when 0 ≤ x ≤ 70 and 70 < x ≤ 100, respectively. Calculations also reveal that the Debye model should be appropriate to derive thermodynamic properties of Wsbnd Cu, and that the coefficients of thermal expansion of W100-xCux solid solutions are much lower than those of corresponding mechanical mixtures. In addition, the G/B values of W100-xCux solid solutions reach a minimum at x = 50, which is fundamentally due to the softening of phonons as well as strong chemical bonding between W and Cu with a mainly metallic feature.

A new generation of IC based beam steering devices for free-space optical communication

NASA Astrophysics Data System (ADS)

Bedi, Vijit

Free Space Optical (FSO) communication has tremendously advanced within the last decade to meet the ever increasing demand for higher communication bandwidth. Advancement in laser technology since its invention in the 1960's [1] attracted them to be the dominant source in FSO communication modules. The future of FSO systems lay in implementing semiconductor lasers due to their small size, power efficiency and mass fabrication abilities. In the near future, these systems are very likely to be used in space and ground based applications and revolutionary beam steering technologies will be required for distant communications in free-space. The highly directional characteristic inherent to a laser beam challenges and calls for new beam pointing and steering technologies for such type of communication. In this dissertation, research is done on a novel FSO communication device based on semiconductor lasers for high bandwidth communication. The "Fly eye transceiver" is an extremely wide steering bandwidth, completely non-mechanical FSO laser communication device primarily designed to replace traditional mechanical beam steering optical systems. This non-mechanical FSO device possesses a full spherical steering range and a very high tracking bandwidth. Inspired by the evolutionary model of a fly's eye, the full spherical steering range is assured by electronically controlled switching of its sub-eyes. Non mechanical technologies used in the past for beam steering such as acousto-optic Bragg cells, liquid crystal arrays or piezoelectric elements offer the wide steering bandwidth and fast response time, but are limited in their angular steering range. Mechanical gimbals offer a much greater steering range but face a much slower response time or steering bandwidth problem and often require intelligent adaptive controls with bulky driver amplifiers to feed their actuators. As a solution to feed both the fast and full spherical steering, the Fly-eye transceiver is studied as part of my PhD work. The design tool created for the research of the fly eye is then used to study different applications that may be implemented with the concept. Research is done on the mathematical feasibility, modeling, design, application of the technology, and its characterization in a simulation environment. In addition, effects of atmospheric turbulence on beam propagation in free space, and applying data security using optical encryption are also researched.

Accuracy of AFM force distance curves via direct solution of the Euler-Bernoulli equation

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

Eppell, Steven J., E-mail: steven.eppell@case.edu; Liu, Yehe; Zypman, Fredy R.

2016-03-15

In an effort to improve the accuracy of force-separation curves obtained from atomic force microscope data, we compare force-separation curves computed using two methods to solve the Euler-Bernoulli equation. A recently introduced method using a direct sequential forward solution, Causal Time-Domain Analysis, is compared against a previously introduced Tikhonov Regularization method. Using the direct solution as a benchmark, it is found that the regularization technique is unable to reproduce accurate curve shapes. Using L-curve analysis and adjusting the regularization parameter, λ, to match either the depth or the full width at half maximum of the force curves, the two techniquesmore » are contrasted. Matched depths result in full width at half maxima that are off by an average of 27% and matched full width at half maxima produce depths that are off by an average of 109%.« less

Neuro-mechanics of muscle coordination during recumbent pedaling in post-acute stroke patients.

PubMed

De Marchis, C; Ambrosini, E; Schmid, M; Monticone, M; Pedrocchi, A; Ferrigno, G; D'Alessio, T; Conforto, S; Ferrante, S

2015-01-01

Motor impairment after stroke has been hypothesized to be related, among others, to impairments in the modular control of movement. In this study we analyzed muscle coordination and pedal forces during a recumbent pedaling exercise from a sample of post-acute stroke patients (n=5) and a population of age-matched healthy individuals (n=4). Healthy subjects and the less impaired patients showed a shared modular organization of pedaling based on 4 similar muscle synergies. The most impaired patient, characterized by a Motricity Index of 52/100, showed a reduced complexity (only 2 muscle synergies for the affected side). Differences between healthy subjects and post-stroke patients in the execution of the task were identified in terms of unbalance in mechanical work production, which well corresponded to the level of impairment. This pedaling unbalance could be traced back to different activation strategies of the 4 identified modules. Investigation on a more representative sample will provide a full characterization of the neuro-mechanics of pedaling after stroke, helping our understandings of the disruption of motor coordination at central level after stroke and of the most effective solutions for functional recovery.

Concept and realization of unmanned aerial system with different modes of operation

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

Czyba, Roman; Szafrański, Grzegorz; Janusz, Wojciech

2014-12-10

In this paper we describe the development process of unmanned aerial system, its mechanical components, electronics and software solutions. During the stage of design, we have formulated some necessary requirements for the multirotor vehicle and ground control station in order to build an optimal system which can be used for the reconnaissance missions. Platform is controlled by use of the ground control station (GCS) and has possibility of accomplishing video based observation tasks. In order to fulfill this requirement the on-board payload consists of mechanically stabilized camera augmented with machine vision algorithms to enable object tracking tasks. Novelty of themore » system are four modes of flight, which give full functionality of the developed UAV system. Designed ground control station is consisted not only of the application itself, but also a built-in dedicated components located inside the chassis, which together creates an advanced UAV system supporting the control and management of the flight. Mechanical part of quadrotor is designed to ensure its robustness while meeting objectives of minimizing weight of the platform. Finally the designed electronics allows for implementation of control and estimation algorithms without the needs for their excessive computational optimization.« less

Test particles dynamics in the JOREK 3D non-linear MHD code and application to electron transport in a disruption simulation

NASA Astrophysics Data System (ADS)

Sommariva, C.; Nardon, E.; Beyer, P.; Hoelzl, M.; Huijsmans, G. T. A.; van Vugt, D.; Contributors, JET

2018-01-01

In order to contribute to the understanding of runaway electron generation mechanisms during tokamak disruptions, a test particle tracker is introduced in the JOREK 3D non-linear MHD code, able to compute both full and guiding center relativistic orbits. Tests of the module show good conservation of the invariants of motion and consistency between full orbit and guiding center solutions. A first application is presented where test electron confinement properties are investigated in a massive gas injection-triggered disruption simulation in JET-like geometry. It is found that electron populations initialised before the thermal quench (TQ) are typically not fully deconfined in spite of the global stochasticity of the magnetic field during the TQ. The fraction of ‘survivors’ decreases from a few tens down to a few tenths of percent as the electron energy varies from 1 keV to 10 MeV. The underlying mechanism for electron ‘survival’ is the prompt reformation of closed magnetic surfaces at the plasma core and, to a smaller extent, the subsequent reappearance of a magnetic surface at the edge. It is also found that electrons are less deconfined at 10 MeV than at 1 MeV, which appears consistent with a phase averaging effect due to orbit shifts at high energy.

Dynamically controlled crystallization method and apparatus and crystals obtained thereby

NASA Technical Reports Server (NTRS)

Arnowitz, Leonard (Inventor); Steinberg, Emanuel (Inventor)

2003-01-01

A method and apparatus for dynamically controlling the crystallization of molecules including a crystallization chamber (14) or chambers for holding molecules in a precipitant solution, one or more precipitant solution reservoirs (16, 18), communication passages (17, 19) respectively coupling the crystallization chamber(s) with each of the precipitant solution reservoirs, and transfer mechanisms (20, 21, 22, 24, 26, 28) configured to respectively transfer precipitant solution between each of the precipitant solution reservoirs and the crystallization chamber(s). The transfer mechanisms are interlocked to maintain a constant volume of precipitant solution in the crystallization chamber(s). Precipitant solutions of different concentrations are transferred into and out of the crystallization chamber(s) to adjust the concentration of precipitant in the crystallization chamber(s) to achieve precise control of the crystallization process. The method and apparatus can be used effectively to grow crystals under reduced gravity conditions such as microgravity conditions of space, and under conditions of reduced or enhanced effective gravity as induced by a powerful magnetic field.

Focal mechanism determination for induced seismicity using the neighbourhood algorithm

NASA Astrophysics Data System (ADS)

Tan, Yuyang; Zhang, Haijiang; Li, Junlun; Yin, Chen; Wu, Furong

2018-06-01

Induced seismicity is widely detected during hydraulic fracture stimulation. To better understand the fracturing process, a thorough knowledge of the source mechanism is required. In this study, we develop a new method to determine the focal mechanism for induced seismicity. Three misfit functions are used in our method to measure the differences between observed and modeled data from different aspects, including the waveform, P wave polarity and S/P amplitude ratio. We minimize these misfit functions simultaneously using the neighbourhood algorithm. Through synthetic data tests, we show the ability of our method to yield reliable focal mechanism solutions and study the effect of velocity inaccuracy and location error on the solutions. To mitigate the impact of the uncertainties, we develop a joint inversion method to find the optimal source depth and focal mechanism simultaneously. Using the proposed method, we determine the focal mechanisms of 40 stimulation induced seismic events in an oil/gas field in Oman. By investigating the results, we find that the reactivation of pre-existing faults is the main cause of the induced seismicity in the monitored area. Other observations obtained from the focal mechanism solutions are also consistent with earlier studies in the same area.

Scanning electron microscope fine tuning using four-bar piezoelectric actuated mechanism

NASA Astrophysics Data System (ADS)

Hatamleh, Khaled S.; Khasawneh, Qais A.; Al-Ghasem, Adnan; Jaradat, Mohammad A.; Sawaqed, Laith; Al-Shabi, Mohammad

2018-01-01

Scanning Electron Microscopes are extensively used for accurate micro/nano images exploring. Several strategies have been proposed to fine tune those microscopes in the past few years. This work presents a new fine tuning strategy of a scanning electron microscope sample table using four bar piezoelectric actuated mechanisms. The introduced paper presents an algorithm to find all possible inverse kinematics solutions of the proposed mechanism. In addition, another algorithm is presented to search for the optimal inverse kinematic solution. Both algorithms are used simultaneously by means of a simulation study to fine tune a scanning electron microscope sample table through a pre-specified circular or linear path of motion. Results of the study shows that, proposed algorithms were able to minimize the power required to drive the piezoelectric actuated mechanism by a ratio of 97.5% for all simulated paths of motion when compared to general non-optimized solution.

Transcellular Pathways in Lymphatic Endothelial Cells Regulate Changes in Solute Transport by Fluid Stress.

PubMed

Triacca, Valentina; Güç, Esra; Kilarski, Witold W; Pisano, Marco; Swartz, Melody A

2017-04-28

The transport of interstitial fluid and solutes into lymphatic vessels is important for maintaining interstitial homeostasis and delivering antigens and soluble factors to the lymph node for immune surveillance. Transendothelial transport across lymphatic endothelial cells (LECs) is commonly considered to occur paracellularly, or between cell-cell junctions, and driven by local pressure and concentration gradients. However, emerging evidence suggests that LECs also play active roles in regulating interstitial solute balance and can scavenge and store antigens, raising the possibility that vesicular or transcellular pathways may be important in lymphatic solute transport. The aim of this study was to determine the relative importance of transcellular (vesicular) versus paracellular transport pathways by LECs and how mechanical stress (ie, fluid flow conditioning) alters either pathway. We demonstrate that transcellular transport mechanisms substantially contribute to lymphatic solute transport and that solute uptake occurs in both caveolae- and clathrin-coated vesicles. In vivo, intracelluar uptake of fluorescently labeled albumin after intradermal injection by LECs was similar to that of dermal dendritic cells. In vitro, we developed a method to differentially quantify intracellular solute uptake versus transendothelial transport by LECs. LECs preconditioned to 1 µm/s transmural flow demonstrated increased uptake and basal-to-apical solute transport, which could be substantially reversed by blocking dynamin-dependent vesicle formation. These findings reveal the importance of intracellular transport in steady-state lymph formation and suggest that LECs use transcellular mechanisms in parallel to the well-described paracellular route to modulate solute transport from the interstitium according to biomechanical cues. © 2017 American Heart Association, Inc.

The Double-Well Potential in Quantum Mechanics: A Simple, Numerically Exact Formulation

ERIC Educational Resources Information Center

Jelic, V.; Marsiglio, F.

2012-01-01

The double-well potential is arguably one of the most important potentials in quantum mechanics, because the solution contains the notion of a state as a linear superposition of "classical" states, a concept which has become very important in quantum information theory. It is therefore desirable to have solutions to simple double-well potentials…

Strong mechanical adhesion of gold electroless contacts on CdZnTe deposited by alcoholic solutions

NASA Astrophysics Data System (ADS)

Benassi, G.; Nasi, L.; Bettelli, M.; Zambelli, N.; Calestani, D.; Zappettini, A.

2017-02-01

CdZnTe crystals are nowadays employed as X-ray detectors for a number of applications, such as medical imaging, security, and environmental monitoring. One of the main difficulties connected with CdZnTe-based detector processing is the poor contact adhesion that affect bonding procedures and device long term stability. We have shown that it is possible to obtain mechanically stable contacts by common electroless deposition using alcoholic solutions instead of water solutions. The contacts show blocking current-voltage characteristic that is required for obtaining spectroscopic detectors. Nanoscale-resolved chemical analysis indicated that the improved mechanical adhesion is due to a better control of the stoichiometry of the CdZnTe layer below the contact.

An evolutionary strategy based on partial imitation for solving optimization problems

NASA Astrophysics Data System (ADS)

Javarone, Marco Alberto

2016-12-01

In this work we introduce an evolutionary strategy to solve combinatorial optimization tasks, i.e. problems characterized by a discrete search space. In particular, we focus on the Traveling Salesman Problem (TSP), i.e. a famous problem whose search space grows exponentially, increasing the number of cities, up to becoming NP-hard. The solutions of the TSP can be codified by arrays of cities, and can be evaluated by fitness, computed according to a cost function (e.g. the length of a path). Our method is based on the evolution of an agent population by means of an imitative mechanism, we define 'partial imitation'. In particular, agents receive a random solution and then, interacting among themselves, may imitate the solutions of agents with a higher fitness. Since the imitation mechanism is only partial, agents copy only one entry (randomly chosen) of another array (i.e. solution). In doing so, the population converges towards a shared solution, behaving like a spin system undergoing a cooling process, i.e. driven towards an ordered phase. We highlight that the adopted 'partial imitation' mechanism allows the population to generate solutions over time, before reaching the final equilibrium. Results of numerical simulations show that our method is able to find, in a finite time, both optimal and suboptimal solutions, depending on the size of the considered search space.

Fluid mechanics in the perivascular space.

PubMed

Wang, Peng; Olbricht, William L

2011-04-07

Perivascular space (PVS) within the brain is an important pathway for interstitial fluid (ISF) and solute transport. Fluid flowing in the PVS can affect these transport processes and has significant impacts on physiology. In this paper, we carry out a theoretical analysis to investigate the fluid mechanics in the PVS. With certain assumptions and approximations, we are able to find an analytical solution to the problem. We discuss the physical meanings of the solution and particularly examine the consequences of the induced fluid flow in the context of convection-enhanced delivery (CED). We conclude that peristaltic motions of the blood vessel walls can facilitate fluid and solute transport in the PVS. Copyright © 2011 Elsevier Ltd. All rights reserved.

Single-Molecule Studies of Hyaluronic Acid Conformation

NASA Astrophysics Data System (ADS)

Innes-Gold, Sarah; Berezney, John; Saleh, Omar

Hyaluronic acid (HA) is a charged linear polysaccharide abundant in extracellular spaces. Its solution conformation and mechanical properties help define the environment outside of cells, play key roles in cell motility and adhesion processes, and are of interest for the development of HA biomaterials. Intra-chain hydrogen bonds and electrostatic repulsion contribute to HAs physical structure, but the nature of this structure, as well as its dependence on solution electrostatics, are not well-understood. To address this problem, we have investigated HA conformation and mechanical properties under a range of solution conditions systematically designed to affect charge screening or hydrogen bonding. We used magnetic tweezers to apply biological-scale stretching forces to individual HA chains under varying solution conditions.

Application of Hamilton's law of varying action

NASA Technical Reports Server (NTRS)

Bailey, C. D.

1975-01-01

The law of varying action enunciated by Hamilton in 1834-1835 permits the direct analytical solution of the problems of mechanics, both stationary and nonstationary, without consideration of force equilibrium and the theory of differential equations associated therewith. It has not been possible to obtain direct analytical solutions to nonstationary systems through the use of energy theory, which has been limited for 140 years to the principle of least action and to Hamilton's principle. It is shown here that Hamilton's law permits the direct analytical solution to nonstationary, initial value systems in the mechanics of solids without any knowledge or use of the theory of differential equations. Solutions are demonstrated for nonconservative, nonstationary particle motion, both linear and nonlinear.

Hydrothermal Cold Sintering

NASA Astrophysics Data System (ADS)

Kang, Xiaoyu

Solid state sintering transforms particle compact to a physically robust and dense polycrystalline monolith driven by reduction of surface energy and curvature. Since bulk diffusion is required for neck formation and pore elimination, sintering temperature about 2/3 of melting point is needed. It thus places limitations for materials synthesis and integration, and contributes to significant energy consumption in ceramic processing. Furthermore, since surface transport requires lower temperature than bulk processes, grain growth is often rapid and can be undesired for physical properties. For these reasons, several techniques have been developed including Liquid Phase Sintering (LPS), Hot Pressing (HP) and Field Assisted Sintering Technique (FAST), which introduce either viscous melt, external pressure or electric field to speed up densification rates at lower temperature. However, because of their inherent reliability on bulk diffusion, temperatures required are often too high for integrating polymers and non-noble metals. Reduction of sintering temperature below 400 °C would require a different densification mechanism that is based on surface transport with external forces to drive volume shrinkage. Densification method combining uniaxial pressure and solution under hydrothermal condition was first demonstrated by Kanahara's group at Kochi University in 1986 and was brought to our attention by the work of Kahari, etc, from University of Oulu on densification of Li2MoO 4 in 2015. This relatively new process showed promising ultra-low densification temperature below 300 °C, however little was known about its fundamental mechanism and scope of applications, which became the main focus of this dissertation. In this work, a uniaxial hydraulic press, a standard stainless steel 1/2 inch diameter die with heating band were utilized in densifying metal oxides. Applied pressure and sintering temperature were between 100 MPa and 700 MPa and from room temperature to 300 °C, respectively. Process variables were defined and effects of individual parameters were studied systematically through control variable method with Li2MoO4-water system. Crystalline structure, fractured surface morphology and chemical bonding information of the cold sintered pellets were studied with X-ray diffraction (XRD), field effect scanning electron microscopy (FE-SEM) and Raman spectroscopy, etc. Densification mechanism studies were conducted on ZnO. Through comparison experiments, it was found that the Zn2+ concentration in the solution is critical for densification, while dissolution of grains only serves as a means to the former. Through pressure dependent studies, a critical value was found, which correlated well with the hydrostatic pressure keeping liquid water from thermal expansion. These results confirmed establishment of hydrothermal condition that would be important for mass transport in densification. Densification rate variations with process time was estimated and similar time dependence to Kingery's model was found. The densification process was proposed to be consist of three consecutive stages, which are quick initial compaction, grain rearrangement and dissolution-reprecipitation events. Binary metal oxides with different acidities were subjected to cold sintering with various aqueous solutions in establishing a criteria for material selection. It was found that in general materials with high solubility at around neutral pH, high dissolution kinetics and similar free energy to their hydroxides or hydrates at ambient would be more likely for full densification with high phase purity. The anions in solution should also be wisely selected to avoid stable compound or complex formation. To extend the applicable material list for full densification, non-aqueous solvent of dimethyl sulfoxide (DMSO) based solution was studied for cold sintering. Both improvement of pellet density and suppression of hydroxide formation were achieved for MnO by using DMSO-HOAc solution. With this strategy, densification of other metal oxides with strong hydroxide formation may also be improved, for example oxides of alkaline earth and many transition metals. Finally, the author's previous work on Zn1-xMg xO thin films is included in Chapter 7.

Charge effects on the hindered transport of macromolecules across the endothelial surface glycocalyx layer.

PubMed

Sugihara-Seki, Masako; Akinaga, Takeshi; O-Tani, Hideyuki

2012-01-01

A fluid mechanical and electrostatic model for the transport of solute molecules across the vascular endothelial surface glycocalyx layer (EGL) was developed to study the charge effect on the diffusive and convective transport of the solutes. The solute was assumed to be a spherical particle with a constant surface charge density, and the EGL was represented as an array of periodically arranged circular cylinders of like charge, with a constant surface charge density. By combining the fluid mechanical analyses for the flow around a solute suspended in an electrolyte solution and the electrostatic analyses for the free energy of the interaction between the solute and cylinders based on a mean field theory, we estimated the transport coefficients of the solute across the EGL. Both of diffusive and convective transports are reduced compared to those for an uncharged system, due to the stronger exclusion of the solute that results from the repulsive electrostatic interaction. The model prediction for the reflection coefficient for serum albumin agreed well with experimental observations if the charge density in the EGL is ranged from approximately -10 to -30 mEq/l.

Diffusion of a Highly-Charged Supramolecular Assembly: Direct Observation of Ion-Association in Water

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

University of California, Berkeley; Lawrence Berkeley National Laboratory; Raymond, Kenneth

2007-10-22

Understanding the solution behavior of supramolecular assemblies is essential for a full understanding of the formation and chemistry of synthetic host-guest systems. While the interaction between host and guest molecules is generally the focus of mechanistic studies of host-guest complexes, the interaction of the host-guest complex with other species in solution remains largely unknown, although in principle accessible by diffusion studies. Several NMR techniques are available to monitor diffusion and have recently been reviewed. Pulsed gradient spin-echo (PGSE) NMR methods have attracted increasing interest, since they allow diffusion coefficients to be measured with high accuracy; they have been successfully usedmore » with observation of {sup 7}Li and {sup 31}P nuclei as well as with {sup 1}H NMR. We report here the direct measurement of diffusion coefficients to observe ion-association interactions by counter cations with a highly-charged supramolecular assembly. Raymond and coworkers have described the design and chemistry of a class of metal-ligand supramolecular assemblies over the past decade. The [Ga{sub 4}L{sub 6}]{sup 12-} (L = 1,5-bis(2,3-dihydroxybenzamido)naphthalene) (1) (Figure 1) assembly has garnered the most attention, with the exploration of the dynamics and mechanism of guest exchange as well as the ability of 1 to achieve either stoichiometric or catalytic reactions inside its interior cavity. Recent studies have revealed the importance of counter cations in solution on the chemistry of 1. During the mechanistic study of the C-H bond activation of aldehydes by [Cp*Ir(PMe{sub 3})(olefin){sup +} {contained_in} 1]{sup 11-} a stepwise guest dissociation mechanism with an ion-paired intermediate was proposed. Similarly, in the mechanism for the hydrolysis of iminium cations generated from the 3-aza Cope rearrangement of enammonium cations in 1, the presence of an exterior ion association was part of the kinetic model. To further substantiate the indirect kinetic evidence for such ion-paired species, we sought to explore the solution behavior of 1 by studying the diffusion of 1 with varying alkali and tetraalkyl ammonium cations. For large molecules in solution, such as synthetic supramolecular assemblies, the diffusion behavior of host and guest molecules can provide valuable information on host-guest interaction. One characteristic feature of a stable host-guest complex is that the host and guest molecules diffuse at the same rate in solution; this has been observed in a number of supramolecular systems. In order to confirm that this system was suitable for study by diffusion NMR spectroscopy, a PGSE-DOSY spectrum was acquired of [NEt{sub 4} {contained_in} 1]{sup 11-} (Figure 2), which shows that the host and guest molecules diffuse at the same rate. Quantitative analysis of the data, from monitoring the integral of host and guest resonances as a function of applied gradient strength, gave identical diffusion coefficients, confirming that the host and guest molecules diffuse together.« less

Analytical solutions of Landau (1+1)-dimensional hydrodynamics

DOE PAGES

Wong, Cheuk-Yin; Sen, Abhisek; Gerhard, Jochen; ...

2014-12-17

To help guide our intuition, summarize important features, and point out essential elements, we review the analytical solutions of Landau (1+1)-dimensional hydrodynamics and exhibit the full evolution of the dynamics from the very beginning to subsequent times. Special emphasis is placed on the matching and the interplay between the Khalatnikov solution and the Riemann simple wave solution at the earliest times and in the edge regions at later times.

Reliability of Source Mechanisms for a Hydraulic Fracturing Dataset

NASA Astrophysics Data System (ADS)

Eyre, T.; Van der Baan, M.

2016-12-01

Non-double-couple components have been inferred for induced seismicity due to fluid injection, yet these components are often poorly constrained due to the acquisition geometry. Likewise non-double-couple components in microseismic recordings are not uncommon. Microseismic source mechanisms provide an insight into the fracturing behaviour of a hydraulically stimulated reservoir. However, source inversion in a hydraulic fracturing environment is complicated by the likelihood of volumetric contributions to the source due to the presence of high pressure fluids, which greatly increases the possible solution space and therefore the non-uniqueness of the solutions. Microseismic data is usually recorded on either 2D surface or borehole arrays of sensors. In many cases, surface arrays appear to constrain source mechanisms with high shear components, whereas borehole arrays tend to constrain more variable mechanisms including those with high tensile components. The abilities of each geometry to constrain the true source mechanisms are therefore called into question.The ability to distinguish between shear and tensile source mechanisms with different acquisition geometries is investigated using synthetic data. For both inversions, both P- and S- wave amplitudes recorded on three component sensors need to be included to obtain reliable solutions. Surface arrays appear to give more reliable solutions due to a greater sampling of the focal sphere, but in reality tend to record signals with a low signal to noise ratio. Borehole arrays can produce acceptable results, however the reliability is much more affected by relative source-receiver locations and source orientation, with biases produced in many of the solutions. Therefore more care must be taken when interpreting results.These findings are taken into account when interpreting a microseismic dataset of 470 events recorded by two vertical borehole arrays monitoring a horizontal treatment well. Source locations and mechanisms are calculated and the results discussed, including the biases caused by the array geometry. The majority of the events are located within the target reservoir, however a small, seemingly disconnected cluster of events appears 100 m above the reservoir.

Shedding Light on the Oxygen Reduction Reaction Mechanism in Ether-Based Electrolyte Solutions: A Study Using Operando UV-Vis Spectroscopy.

PubMed

Hirshberg, Daniel; Sharon, Daniel; Afri, Michal; Lavi, Ronit; Frimer, Aryeh A; Metoki, Noa; Eliaz, Noam; Kwak, Won-Jin; Sun, Yang-Kook; Aurbach, Doron

2018-04-04

Using UV-vis spectroscopy in conjunction with various electrochemical techniques, we have developed a new effective operando methodology for investigating the oxygen reduction reactions (ORRs) and their mechanisms in nonaqueous solutions. We can follow the in situ formation and presence of superoxide moieties during ORR as a function of solvent, cations, anions, and additives in the solution. Thus, using operando UV-vis spectroscopy, we found evidence for the formation of superoxide radical anions during oxygen reduction in LiTFSI/diglyme electrolyte solutions. Nitro blue tetrazolium (NBT) was used to indicate the presence of superoxide moieties based on its unique spectral response. Indeed, the spectral response of NBT containing solutions undergoing ORR could provide a direct indication for the level of association of the Li cations with the electrolyte anions.

[Effects of several low-molecular-weight organic acids on the release kinetic of endosulfan from red soil].

PubMed

Zhao, Zhen-hua; Wu, Yu; Jiang, Xin; Xia, Li-ling; Ni, Li-xiao

2009-10-15

The kinetic release behaviors of a-endosulfan from red soil with three kinds of low-molecular-weight organic acids (LMWOA: oxalate, tartrate and citrate) solution and water leaching were investigated by kinetic device designed by ourselves and batch method. The results show that: the release percentage of endosulfan from red soil by tartrate and citrate solution (10 mmol/L) can increase by 7%-18% more than that by distilled water and oxalate solution, especially for tartrate solution. There is no significant difference between distilled water and oxalate solution for the release percentage of endosulfan (p > 0.05). There are two stages of quick and slow for the release of endosulfan from red soil, and the leaching speed is quicker especially for the initial 200 mL leaching solution. When using distilled water or oxalate solution as leaching solution, the best equations that described the kinetic release behavior of endosulfan from red soil were parabola diffuse equation and double constant equation, and weren't the apparent first dynamics equation that represented the simple surface diffusion mechanism. The kinetic release behavior of endosulfan in tartrate or citrate leaching system can be described by Elovich equation (R2 > 0.99, p < 0.0001), it implied that the simple surface diffusion mechanism is not the primary factor that effected the release of endosulfan, which three-dimensional molecule structure is complex, from red soil in aqueous phase leaching systems, and it maybe related to the outward diffuse mechanism from soil particle, activation and deactivation function of soil particles surface, the dissolution of soil mineral surface and structure change of inherent organic matter that coating onto the soil mineral surface induced by LMW organic acid. It suggested that the tartrate and citrate induced the complication of the release mechanisms of the pesticides from red soil.

Attractor mechanism as a distillation procedure

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

Levay, Peter; Szalay, Szilard

2010-07-15

In a recent paper it was shown that for double extremal static spherical symmetric BPS black hole solutions in the STU model the well-known process of moduli stabilization at the horizon can be recast in a form of a distillation procedure of a three-qubit entangled state of a Greenberger-Horne-Zeilinger type. By studying the full flow in moduli space in this paper we investigate this distillation procedure in more detail. We introduce a three-qubit state with amplitudes depending on the conserved charges, the warp factor, and the moduli. We show that for the recently discovered non-BPS solutions it is possible tomore » see how the distillation procedure unfolds itself as we approach the horizon. For the non-BPS seed solutions at the asymptotically Minkowski region we are starting with a three-qubit state having seven nonequal nonvanishing amplitudes and finally at the horizon we get a Greenberger-Horne-Zeilinger state with merely four nonvanishing ones with equal magnitudes. The magnitude of the surviving nonvanishing amplitudes is proportional to the macroscopic black hole entropy. A systematic study of such attractor states shows that their properties reflect the structure of the fake superpotential. We also demonstrate that when starting with the very special values for the moduli corresponding to flat directions the uniform structure at the horizon deteriorates due to errors generalizing the usual bit flips acting on the qubits of the attractor states.« less

Antidiabetic Bis-Maltolato-OxoVanadium(IV): Conversion of inactive trans- to bioactive cis-BMOV for possible binding to target PTP-1B

PubMed Central

Scior, Thomas; Mack, Hans-Georg; García, José Antonio Guevara; Koch, Wolfhard

2008-01-01

The postulated transition of Bis-Maltolato-OxoVanadium(IV) (BMOV) from its inactive trans- into its cis-aquo-BMOV isomeric form in solution was simulated by means of computational molecular modeling. The rotational barrier was calculated with DFT – B3LYP under a stepwise optimization protocol with STO-3G, 3-21G, 3-21G*, and 6-31G ab initio basis sets. Our computed results are consistent with reports on the putative molecular mechanism of BMOV triggering the insulin-like cellular response (insulin mimetic) as a potent inhibitor of the protein tyrosine phosphatase-1B (PTP-1B). Initially, trans-BMOV is present in its solid dosage form but in aqueous solution, and during oral administration, it is readily converted into a mixture of “open-type” and “closed-type” complexes of cis-aquo-BMOV under equilibrium conditions. However, in the same measure as the “closed-type” complex binds to the cytosolic PTP-1B, it disappears from solution, and the equilibrium shifts towards the “closed-type” species. In full accordance, the computed binding mode of cis-BMOV is energetically favored over sterically hindered trans-BMOV. In view of our earlier report on prodrug hypothesis of vanadium organic compounds the present results suggest that cis-BMOV is the bioactive species. PMID:19920909

Mechanical properties of moso bamboo treated with chemical agents

Treesearch

Benhua Fei; Zhijia Liu; Zehui Jiang; Zhiyong Cai

2013-01-01

Bamboo is a type of biomass material and has great potential as a bioenergy resource for the future in China. Surface chemical and thermal–mechanical behavior play an important role in the manufacturing process of bamboo composites and pellets. In this study, moso bamboo was treated by sodium hydrate solution and acetic acid solution. Surface chemical and dynamic...

Rapid analytical assessment of the mechanical perturbations induced by non-isothermal injection into a subsurface formation.

NASA Astrophysics Data System (ADS)

De Simone, Silvia; Carrera, Jesús; María Gómez Castro, Berta

2016-04-01

Fluid injection into geological formations is required for several engineering operations, e.g. geothermal energy production, hydrocarbon production and storage, CO2 storage, wastewater disposal, etc. Non-isothermal fluid injection causes alterations of the pressure and temperature fields, which affect the mechanical stability of the reservoir. This coupled thermo-hydro-mechanical behavior has become a matter of special interest because of public concern about induced seismicity. The response is complex and its evaluation often requires numerical modeling. Nevertheless, analytical solutions are useful in improving our understanding of interactions, identifying the controlling parameters, testing codes and in providing a rapid assessment of the system response to an alteration. We present an easy-to-use solution to the transient advection-conduction heat transfer problem for parallel and radial flow. The solution is then applied to derive analytical expressions for hydraulic and thermal driven displacements and stresses. The validity is verified by comparison with numerical simulations and yields fairly accurate results. The solution is then used to illustrate some features of the poroelastic and thermoelastic response and, in particular, the sensitivity to the external mechanical constraints and to the reservoir dimension.

Free-energy analysis of the electron-density fluctuation in the quantum-mechanical/molecular-mechanical simulation combined with the theory of energy representation.

PubMed

Matubayasi, Nobuyuki; Takahashi, Hideaki

2012-01-28

The relationship is investigated for QM/MM (quantum-mechanical/molecular-mechanical) systems between the fluctuations of the electronic state of the QM subsystem and of the solvation effect due to the QM-MM interaction. The free-energy change due to the electron-density fluctuation around its average is highlighted, and is evaluated through an approximate functional formulated in terms of distribution functions of the many-body coupling (pairwise non-additive) part of the QM-MM interaction energy. A set of QM/MM simulations are conducted in MM water solvent for QM water solute in ambient and supercritical conditions and for QM glycine solute in the neutral and zwitterionic forms. The variation of the electronic distortion energy of the QM solute in the course of QM/MM simulation is then shown to be compensated by the corresponding variation of the free energy of solvation. The solvation free energy conditioned by the electronic distortion energy is further analyzed with its components. It is found that the many-body contribution is essentially equal between the free energy and the average sum of solute-solvent interaction energy. © 2012 American Institute of Physics

Formation Mechanism and Control of Perovskite Films from Solution to Crystalline Phase Studied by in Situ Synchrotron Scattering.

PubMed

Chang, Chun-Yu; Huang, Yu-Ching; Tsao, Cheng-Si; Su, Wei-Fang

2016-10-12

Controlling the crystallization and morphology of perovskite films is crucial for the fabrication of high-efficiency perovskite solar cells. For the first time, we investigate the formation mechanism of the drop-cast perovskite film from its precursor solution, PbCl 2 and CH 3 NH 3 I in N,N-dimethylformamide, to a crystalline CH 3 NH 3 PbI 3-x Cl x film at different substrate temperatures from 70 to 180 °C in ambient air and humidity. We employed an in situ grazing-incidence wide-angle X-ray scattering (GIWAXS) technique for this study. When the substrate temperature is at or below 100 °C, the perovskite film is formed in three stages: the initial solution stage, transition-to-solid film stage, and transformation stage from intermediates into a crystalline perovskite film. In each stage, the multiple routes for phase transformations are preceded concurrently. However, when the substrate temperature is increased from 100 to 180 °C, the formation mechanism of the perovskite film is changed from the "multistage formation mechanism" to the "direct formation mechanism". The proposed mechanism has been applied to understand the formation of a perovskite film containing an additive. The result of this study provides a fundamental understanding of the functions of the solvent and additive in the solution and transition states to the crystalline film. It provides useful knowledge to design and fabricate crystalline perovskite films for high-efficiency solar cells.

Ionic liquid as a potential solvent for preparation of collagen-alginate-hydroxyapatite beads as bone filler.

PubMed

Iqbal, Bushra; Sarfaraz, Zenab; Muhammad, Nawshad; Ahmad, Pervaiz; Iqbal, Jibran; Khan, Zia Ul Haq; Gonfa, Girma; Iqbal, Farasat; Jamal, Arshad; Rahim, Abdur

2018-07-01

In this study, collagen/alginate/hydroxyapatite beads having different proportions were prepared as bone fillers for the restoration of osteological defects. Ionic liquid was used to dissolve the collagen and subsequently the solution was mixed with sodium alginate solution. Hydroxyapatite was added in different proportions, with the rationale to enhance mechanical as well as biological properties. The prepared solutions were given characteristic bead shapes by dropwise addition into calcium chloride solution. The prepared beads were characterized using FTIR, XRD, TGA and SEM analysis. Microhardness testing was used to evaluate the mechanical properties. The prepared beads were investigated for water adsorption behavior to ascertain its ability for body fluid uptake and adjusted accordingly to the bone cavity. Drug loading and subsequently the antibacterial activity was investigated for the prepared beads. The biocompatibility was assessed using the hemolysis testing and cell proliferation assay. The prepared collagen-alginate-HA beads, having biocompatibility and good mechanical properties, have showed an option of promising biologically active bone fillers for bone regeneration.

Generation mechanism of hydroxyl radical species and its lifetime prediction during the plasma-initiated ultraviolet (UV) photolysis

PubMed Central

Attri, Pankaj; Kim, Yong Hee; Park, Dae Hoon; Park, Ji Hoon; Hong, Young J.; Uhm, Han Sup; Kim, Kyoung-Nam; Fridman, Alexander; Choi, Eun Ha

2015-01-01

Through this work, we have elucidated the mechanism of hydroxyl radicals (OH•) generation and its life time measurements in biosolution. We observed that plasma-initiated ultraviolet (UV) photolysis were responsible for the continues generation of OH• species, that resulted in OH• to be major reactive species (RS) in the solution. The density and lifetime of OH• species acted inversely proportional to each other with increasing depth inside the solution. The cause of increased lifetime of OH• inside the solution is predicted using theoretical and semiempirical calculations. Further, to predict the mechanism of conversion of hydroxide ion (OH−) to OH• or H2O2 (hydrogen peroxide) and electron, we determined the current inside the solution of different pH. Additionally, we have investigated the critical criterion for OH• interaction on cancer cell inducing apoptosis under effective OH• exposure time. These studies are innovative in the field of plasma chemistry and medicine. PMID:25790968

Neural control of renal tubular solute and water transport.

PubMed

DiBona, G F

1989-01-01

The neural control of renal tubular solute and water transport is recognized as an important physiological mechanism in the overall regulation of solute and water homeostasis by the mammalian organism. Recent studies have expanded the understanding of this mechanism concerning the transport of diverse solutes with beginning insight into the precise nature of the cellular transport processes involved. The modulatory roles of both circulating and intrarenal hormonal systems on the responses to alterations in the magnitude of efferent renal sympathetic nerve activity are being understood from the nerve terminal release of neurotransmitter to influences on cellular transport processes which determine the overall effect. When dietary sodium intake is normal or only modestly reduced, intact renal innervation is not essential for normal renal sodium conservation. However, when dietary sodium intake is severely restricted, there is maximum engagement of all mechanisms known to participate in renal sodium conservation and, under these conditions, intact renal innervation is essential for normal renal sodium conservation.

A study of crystal growth by solution technique

NASA Technical Reports Server (NTRS)

Lal, R. B.

1981-01-01

The mechanism of crystal growth by solution technique was studied. A low temperature solution crystal growth setup was developed. Crystals of triglycine sulfate (TGS) were grown using this arrangement. Some additional tasks were performed toward fabrication of experiments for future space flight.

Effects of Earth's curvature in full-wave modeling of VLF propagation

NASA Astrophysics Data System (ADS)

Qiu, L.; Lehtinen, N. G.; Inan, U. S.; Stanford VLF Group

2011-12-01

We show how to include curvature in the full-wave finite element approach to calculate ELF/VLF wave propagation in horizontally stratified earth-ionosphere waveguide. A general curvilinear stratified system is considered, and the numerical solutions of full-wave method in curvilinear system are compared with the analytic solutions in the cylindrical and spherical waveguides filled with an isotropic medium. We calculate the attenuation and height gain for modes in the Earth-ionosphere waveguide, taking into account the anisotropicity of ionospheric plasma, for different assumptions about the Earth's curvature, and quantify the corrections due to the curvature. The results are compared with the results of previous models, such as LWPC, as well as with ground and satellite observations, and show improved accuracy compared with full-wave method without including the curvature effect.

Novel insights into structure–function mechanism and tissue-specific expression profiling of full-length dxr gene from Cymbopogon winterianus

PubMed Central

Devi, Kamalakshi; Dehury, Budheswar; Phukon, Munmi; Modi, Mahendra Kumar; Sen, Priyabrata

2015-01-01

The 1-deoxy-d-xylulose-5-phosphate reductoisomerase (DXR; EC1.1.1.267), an NADPH-dependent reductase, plays a pivotal role in the methylerythritol 4-phosphate pathway (MEP), in the conversion of 1-deoxy-d-xylulose-5-phosphate (DXP) into MEP. The sheath and leaf of citronella (Cymbopogon winterianus) accumulates large amount of terpenes and sesquiterpenes with proven medicinal value and economic uses. Thus, sequencing of full length dxr gene and its characterization seems to be a valuable resource in metabolic engineering to alter the flux of isoprenoid active ingredients in plants. In this study, full length DXR from citronella was characterized through in silico and tissue-specific expression studies to explain its structure–function mechanism, mode of cofactor recognition and differential expression. The modelled DXR has a three-domain architecture and its active site comprised of a cofactor (NADPH) binding pocket and the substrate-binding pocket. Molecular dynamics simulation studies indicated that DXR model retained most of its secondary structure during 10 ns simulation in aqueous solution. The modelled DXR superimposes well with its closest structural homolog but subtle variations in the charge distribution over the cofactor recognition site were noticed. Molecular docking study revealed critical residues aiding tight anchoring NADPH within the active pocket of DXR. Tissue-specific differential expression analysis using semi-quantitative RT-PCR and qRT-PCR in various tissues of citronella plant revealed distinct differential expression of DXR. To our knowledge, this is the first ever report on DXR from the important medicinal plant citronella and further characterization of this gene will open up better avenues for metabolic engineering of secondary metabolite pathway genes from medicinal plants in the near future. PMID:25941629

The Mechanism of Isotonic Water Transport

PubMed Central

Diamond, Jared M.

1964-01-01

The mechanism by which active solute transport causes water transport in isotonic proportions across epithelial membranes has been investigated. The principle of the experiments was to measure the osmolarity of the transported fluid when the osmolarity of the bathing solution was varied over an eightfold range by varying the NaCl concentration or by adding impermeant non-electrolytes. An in vitro preparation of rabbit gall bladder was suspended in moist oxygen without an outer bathing solution, and the pure transported fluid was collected as it dripped off the serosal surface. Under all conditions the transported fluid was found to approximate an NaCl solution isotonic to whatever bathing solution used. This finding means that the mechanism of isotonic water transport in the gall bladder is neither the double membrane effect nor co-diffusion but rather local osmosis. In other words, active NaCl transport maintains a locally high concentration of solute in some restricted space in the vicinity of the cell membrane, and water follows NaCl in response to this local osmotic gradient. An equation has been derived enabling one to calculate whether the passive water permeability of an organ is high enough to account for complete osmotic equilibration of actively transported solute. By application of this equation, water transport associated with active NaCl transport in the gall bladder cannot go through the channels for water flow under passive conditions, since these channels are grossly too impermeable. Furthermore, solute-linked water transport fails to produce the streaming potentials expected for water flow through these passive channels. Hence solute-linked water transport does not occur in the passive channels but instead involves special structures in the cell membrane, which remain to be identified. PMID:14212146

Euler solutions for an unbladed jet engine configuration

NASA Technical Reports Server (NTRS)

Stewart, Mark E. M.

1991-01-01

A Euler solution for an axisymmetric jet engine configuration without blade effects is presented. The Euler equations are solved on a multiblock grid which covers a domain including the inlet, bypass duct, core passage, nozzle, and the far field surrounding the engine. The simulation is verified by considering five theoretical properties of the solution. The solution demonstrates both multiblock grid generation techniques and a foundation for a full jet engine throughflow calculation.

A new mechanism for selective adsorption of rubber on carbon black surface caused by nano-confinement in SBR/NBR solution

NASA Astrophysics Data System (ADS)

Kawazoe, Masayuki

A novel mechanism of selective adsorption of rubber molecules onto carbon black surface in a binary immiscible rubber blend solution has been proposed in this dissertation. The phenomenon leads to uneven distribution of carbon black to the specific polymer in the blend and the obtained electrically conductive composite showed drastic reduction of percolation threshold concentration (PTC). The mechanism and the feature of conductive network formation have much potential concerning both fundamental understanding and industrial application to improve conductive polymer composites. In chapter I, carbon black filled conductive polymer composites are briefly reviewed. Then, in chapter II, a mechanism of rubber molecular confinement into carbon black aggregate structure is introduced to explain the selective adsorption of a specific rubber onto carbon black surface in an immiscible rubber solution blend (styrene butadiene rubber (SBR) and acrylonitrile butadiene rubber (NBR) with toluene or chloroform). Next, in chapters III and IV, polymers with various radius of gyration (Rg) and carbon blacks with various aggregate structure are examined to verify the selective adsorption mechanism. Finally, in chapter V, the novel mechanism was applied to create unique meso-/micro-unit conductive network in carbon black dispersed SBR/NBR composites.

Implicit versus explicit momentum relaxation time solution for semiconductor nanowires

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

Marin, E. G., E-mail: egmarin@ugr.es; Ruiz, F. G., E-mail: franruiz@ugr.es; Godoy, A., E-mail: agodoy@ugr.es

2015-07-14

We discuss the necessity of the exact implicit Momentum Relaxation Time (MRT) solution of the Boltzmann transport equation in order to achieve reliable carrier mobility results in semiconductor nanowires. Firstly, the implicit solution for a 1D electron gas with a isotropic bandstructure is presented resulting in the formulation of a simple matrix system. Using this solution as a reference, the explicit approach is demonstrated to be inaccurate for the calculation of inelastic anisotropic mechanisms such as polar optical phonons, characteristic of III-V materials. Its validity for elastic and isotropic mechanisms is also evaluated. Finally, the implications of the MRT explicitmore » approach inaccuracies on the total mobility of Si and III-V NWs are studied.« less

Supergravity backgrounds for deformations of AdS n × S n supercoset string models

DOE PAGES

Lunin, O.; Roiban, R.; Tseytlin, A. A.

2014-12-11

We considermore » type IIB supergravity backgrounds corresponding to the deformed AdS n × S n × T 10 - 2 n supercoset string models of the type constructed in arXiv:1309.5850[2] which depend on one deformation parameter κ. In AdS 2 × S 2 case we find that the deformed metric can be extended to a full supergravity solution with non-trivial dilaton, RR scalar and RR 5-form strength. The solution depends on a free parameter a that should be chosen as a particular function of κ to correspond to the deformed supercoset model. In AdS 3 × S 3 case the full solution supported by the dilaton, RR scalar and RR 3-form strength exists only in the two special cases, a = 0 and a = 1 . We conjecture that there may be a more general one-parameter solution supported by several RR fields that for particular a = a ( κ ) corresponds to the supercoset model. In the most complicated deformed AdS 5 × S 5 case we were able to find only the expressions for the dilaton and the RR scalar. The full solution is likely to be supported by a combination of the 5-form and 3-form field strengths. We comment on the singularity structure of the resulting metric and exact dilaton field.« less

Supergravity backgrounds for deformations of AdS n × S n supercoset string models

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

Lunin, O.; Roiban, R.; Tseytlin, A. A.

We considermore » type IIB supergravity backgrounds corresponding to the deformed AdS n × S n × T 10 - 2 n supercoset string models of the type constructed in arXiv:1309.5850[2] which depend on one deformation parameter κ. In AdS 2 × S 2 case we find that the deformed metric can be extended to a full supergravity solution with non-trivial dilaton, RR scalar and RR 5-form strength. The solution depends on a free parameter a that should be chosen as a particular function of κ to correspond to the deformed supercoset model. In AdS 3 × S 3 case the full solution supported by the dilaton, RR scalar and RR 3-form strength exists only in the two special cases, a = 0 and a = 1 . We conjecture that there may be a more general one-parameter solution supported by several RR fields that for particular a = a ( κ ) corresponds to the supercoset model. In the most complicated deformed AdS 5 × S 5 case we were able to find only the expressions for the dilaton and the RR scalar. The full solution is likely to be supported by a combination of the 5-form and 3-form field strengths. We comment on the singularity structure of the resulting metric and exact dilaton field.« less

Theoretic Study on Dispersion Mechanism of Boron Nitride Nanotubes by Polynucleotides

PubMed Central

Liang, Lijun; Hu, Wei; Zhang, Zhisen; Shen, Jia-Wei

2016-01-01

Due to the unique electrical and mechanical properties of boron nitride nanotubes (BNNT), BNNT has been a promising material for many potential applications, especially in biomedical field. Understanding the dispersion of BNNT in aqueous solution by biomolecules is essential for its use in biomedical applications. In this study, BNNT wrapped by polynucleotides in aqueous solution was investigated by molecular dynamics (MD) simulations. Our results demonstrated that the BNNT wrapped by polynucleotides could greatly hinder the aggregation of BNNTs and improve the dispersion of BNNTs in aqueous solution. Dispersion of BNNTs with the assistance of polynucleotides is greatly affected by the wrapping manner of polynucleotides on BNNT, which mainly depends on two factors: the type of polynucleotides and the radius of BNNT. The interaction between polynucleotides and BNNT(9, 9) is larger than that between polynucleotides and BNNT(5, 5), which leads to the fact that dispersion of BNNT(9, 9) is better than that of BNNT(5, 5) with the assistance of polynucleotides in aqueous solution. Our study revealed the molecular-level dispersion mechanism of BNNT with the assistance of polynucleotides in aqueous solution. It shades a light on the understanding of dispersion of single wall nanotubes by biomolecules. PMID:28004832

The mechanics of delamination in fiber-reinforced composite materials. Part 2: Delamination behavior and fracture mechanics parameters

NASA Technical Reports Server (NTRS)

Wang, S. S.; Choi, I.

1983-01-01

Based on theories of laminate anisotropic elasticity and interlaminar fracture, the complete solution structure associated with a composite delamination is determined. Fracture mechanics parameters characterizing the interlaminar crack behavior are defined from asymptotic stress solutions for delaminations with different crack-tip deformation configurations. A numerical method employing singular finite elements is developed to study delaminations in fiber composites with any arbitrary combinations of lamination, material, geometric, and crack variables. The special finite elements include the exact delamination stress singularity in its formulation. The method is shown to be computationally accurate and efficient, and operationally simple. To illustrate the basic nature of composite delamination, solutions are shown for edge-delaminated (0/-0/-0/0) and (+ or - 0/+ or - 0/90/90 deg) graphite-epoxy systems under uniform axial extenstion. Three-dimensional crack-tip stress intensity factors, associated energy release rates, and delamination crack-closure are determined for each individual case. The basic mechanics and mechanisms of composite delamination are studied, and fundamental characteristics unique to recently proposed tests for interlaminar fracture toughness of fiber composite laminates are examined.

Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach.

PubMed

Liu, Yang; Fan, Xiaoli; Jin, Yingdi; Hu, Xiangqian; Hu, Hao

2013-09-10

Accurate computation of the pKa value of a compound in solution is important but challenging. Here, a new mixing quantum mechanical/molecular mechanical (QM/MM) Hamiltonian method is developed to simulate the free-energy change associated with the protonation/deprotonation processes in solution. The mixing Hamiltonian method is designed for efficient quantum mechanical free-energy simulations by alchemically varying the nuclear potential, i.e., the nuclear charge of the transforming nucleus. In pKa calculation, the charge on the proton is varied in fraction between 0 and 1, corresponding to the fully deprotonated and protonated states, respectively. Inspired by the mixing potential QM/MM free energy simulation method developed previously [H. Hu and W. T. Yang, J. Chem. Phys. 2005, 123, 041102], this method succeeds many advantages of a large class of λ-coupled free-energy simulation methods and the linear combination of atomic potential approach. Theory and technique details of this method, along with the calculation results of the pKa of methanol and methanethiol molecules in aqueous solution, are reported. The results show satisfactory agreement with the experimental data.

Studies on the controllable transformation of ferrihydrite

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

Liu Hui, E-mail: liuhuicn@126.co; Ma, Miaorui; Qin, Mei

2010-09-15

Ferrihydrite was prepared by two different procedures. Ferrihydrite-1 was prepared by dropping NaOH solution into Fe(III) solution. Ferrihydrite-2 was prepared by adding Fe(III) and NaOH solutions into a certain volume of water simultaneously. Our earlier results obtained at {approx}100 {sup o}C have shown that the structure of ferrihydrite-2 favors its solid state transformation mechanism. Further research reveals that the structure of ferrihydrite-2 favors its dissolution re-crystallization mechanism at a temperature of {<=}60 {sup o}C. Based on the transformation mechanism of ferrihydrite at different temperatures, the controllable transformation from ferrihydrite to various iron (hydr)oxides such as lepidocrocite, goethite, hematite and magnetitemore » can be achieved by adjusting the pH, transformation temperature, transformation time, the amount of Fe(II) as well as the preparation procedures of ferrihydrite. The results in the present paper give a nice example that the transformation of a precursor can be controlled with the help of mechanism. - Graphical abstract: The transformations from ferrihydrite to lepidocrocite, goethite, hematite or magnetite can be controlled with the help of mechanism.« less

Knowledge Retrieval Solutions.

ERIC Educational Resources Information Center

Khan, Kamran

1998-01-01

Excalibur RetrievalWare offers true knowledge retrieval solutions. Its fundamental technologies, Adaptive Pattern Recognition Processing and Semantic Networks, have capabilities for knowledge discovery and knowledge management of full-text, structured and visual information. The software delivers a combination of accuracy, extensibility,…

A Class of Exact Solutions of the Boussinesq Equation for Horizontal and Sloping Aquifers

NASA Astrophysics Data System (ADS)

Bartlett, M. S.; Porporato, A.

2018-02-01

The nonlinear equation of Boussinesq (1877) is a foundational approach for studying groundwater flow through an unconfined aquifer, but solving the full nonlinear version of the Boussinesq equation remains a challenge. Here, we present an exact solution to the full nonlinear Boussinesq equation that not only applies to sloping aquifers but also accounts for source and sink terms such as bedrock seepage, an often significant flux in headwater catchments. This new solution captures the hysteretic relationship (a loop rating curve) between the groundwater flow rate and the water table height, which may be used to provide a more realistic representation of streamflow and groundwater dynamics in hillslopes. In addition, the solution provides an expression where the flow recession varies based on hillslope parameters such as bedrock slope, bedrock seepage, aquifer recharge, plant transpiration, and other factors that vary across landscape types.

Fluid Mechanical Properties of Silkworm Fibroin Solutions

NASA Astrophysics Data System (ADS)

Matsumoto, Akira

2005-11-01

The aqueous solution behavior of silk fibroin is of interest due to the assembly and processing of this protein related to the spinning of protein fibers that exhibit remarkable mechanical properties. To gain insight into the origins of this functional feature, it is desired to determine how the protein behaves under a range of solution conditions. Pure fibroin at different concentrations in water was studied for surface tension, as a measure of surfactancy. In addition, shear induced changes on these solutions in terms of structure and morphology was also determined. Fibroin solutions exhibited shear rate-sensitive viscosity changes and precipitated at a critical shear rate where a dramatic increase of 75-150% of the initial value was observed along with a decrease in viscosity. In surface tension measurements, critical micelle concentrations were in the range of 3-4% w/v. The influence of additional factors, such as sericin protein, divalent and monovalent cations, and pH on the solution behavior in relation to structural and morphological features will also be described.

Elasticity solutions for a class of composite laminate problems with stress singularities

NASA Technical Reports Server (NTRS)

Wang, S. S.

1983-01-01

A study on the fundamental mechanics of fiber-reinforced composite laminates with stress singularities is presented. Based on the theory of anisotropic elasticity and Lekhnitskii's complex-variable stress potentials, a system of coupled governing partial differential equations are established. An eigenfunction expansion method is introduced to determine the orders of stress singularities in composite laminates with various geometric configurations and material systems. Complete elasticity solutions are obtained for this class of singular composite laminate mechanics problems. Homogeneous solutions in eigenfunction series and particular solutions in polynomials are presented for several cases of interest. Three examples are given to illustrate the method of approach and the basic nature of the singular laminate elasticity solutions. The first problem is the well-known laminate free-edge stress problem, which has a rather weak stress singularity. The second problem is the important composite delamination problem, which has a strong crack-tip stress singularity. The third problem is the commonly encountered bonded composite joints, which has a complex solution structure with moderate orders of stress singularities.

Histological study of the effect of some irrigating solutions on bacterial endotoxin in dogs.

PubMed

Silva, Léa Assed Bezerra da; Leonardo, Mario Roberto; Assed, Sada; Tanomaru Filho, Mário

2004-01-01

The aim of this study was to evaluate, histopathologically, the effectiveness of mechanical preparation of root canals using different irrigating solutions in dog teeth filled with LPS after pulpectomy. A total of 120 root canals of 6 mongrel dogs were filled with a solution of LPS after pulpectomy. The irrigating solutions used were saline, 1, 2.5, and 5% sodium hypochlorite, and 2% chlorhexidine. No irrigation was used in the control group. The animals were sacrificed after 60 days and the teeth were fixed and demineralized. Subsequently, serial 6-microm sections were stained with hematoxylin and eosin and Mallory's trichrome for histopathological analysis and Brown-Brenn for verification of bacterial contamination. Analysis showed that the inflammatory infiltrate was statistically less intense in the groups in which the root canals were irrigated with 5% sodium hypochlorite and 2% chlorhexidine. However, none of the irrigating solutions completely inactivated the harmful effects of LPS. Mechanical preparation associated with different irrigating solutions did not completely inactivate LPS.

On the anomaly of velocity-pressure decoupling in collocated mesh solutions

NASA Technical Reports Server (NTRS)

Kim, Sang-Wook; Vanoverbeke, Thomas

1991-01-01

The use of various pressure correction algorithms originally developed for fully staggered meshes can yield a velocity-pressure decoupled solution for collocated meshes. The mechanism that causes velocity-pressure decoupling is identified. It is shown that the use of a partial differential equation for the incremental pressure eliminates such a mechanism and yields a velocity-pressure coupled solution. Example flows considered are a three dimensional lid-driven cavity flow and a laminar flow through a 90 deg bend square duct. Numerical results obtained using the collocated mesh are in good agreement with the measured data and other numerical results.

The 42nd Aerospace Mechanism Symposium

NASA Technical Reports Server (NTRS)

Boesiger, Edward A. (Editor); Hakun, Claef (Editor)

2014-01-01

The Aerospace Mechanisms Symposium (AMS) provides a unique forum for those active in the design, production, and use of aerospace mechanisms. A major focus is the reporting of problems and solutions associated with the development, and flight certification of new mechanisms.

44th Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

Boesiger, Edward A. (Compiler)

2018-01-01

The Aerospace Mechanisms Symposium (AMS) provides a unique forum for those active in the design, production and use of aerospace mechanisms. A major focus is the reporting of problems and solutions associated with the development and flight certification of new mechanisms.

Mechanisms of Texture Development in Lead-Free Piezoelectric Ceramics with Perovskite Structure Made by the Templated Grain Growth Process

PubMed Central

Kimura, Toshio; Yi, Yuan; Sakurai, Fumito

2010-01-01

The mechanisms of texture development were examined for BaTiO3 and a (K,Na,Li)(Nb,Ta)O3 solid solution made by the templated grain growth method, and compared with the mechanism in Bi0.5(Na,K)0.5TiO3. The dominant mechanism was different in each material; grain boundary migration in BaTiO3, solid state spreading in Bi0.5(Na,K)0.5TiO3, and abnormal grain growth in the (K,Na,Li)(Nb,Ta)O3 solid solution. The factor determining the dominant mechanism is the degree of smoothness of surface structure at an atomic level. PMID:28883364

A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation.

PubMed

Li, Yongxiu; Gao, Ya; Zhang, Xuqiang; Wang, Xingyu; Mou, Lirong; Duan, Lili; He, Xiao; Mei, Ye; Zhang, John Z H

2013-09-01

Main chain torsions of alanine dipeptide are parameterized into coupled 2-dimensional Fourier expansions based on quantum mechanical (QM) calculations at M06 2X/aug-cc-pvtz//HF/6-31G** level. Solvation effect is considered by employing polarizable continuum model. Utilization of the M06 2X functional leads to precise potential energy surface that is comparable to or even better than MP2 level, but with much less computational demand. Parameterization of the 2D expansions is against the full main chain torsion space instead of just a few low energy conformations. This procedure is similar to that for the development of AMBER03 force field, except unique weighting factor was assigned to all the grid points. To avoid inconsistency between quantum mechanical calculations and molecular modeling, the model peptide is further optimized at molecular mechanics level with main chain dihedral angles fixed before the calculation of the conformational energy on molecular mechanical level at each grid point, during which generalized Born model is employed. Difference in solvation models at quantum mechanics and molecular mechanics levels makes this parameterization procedure less straightforward. All force field parameters other than main chain torsions are taken from existing AMBER force field. With this new main chain torsion terms, we have studied the main chain dihedral distributions of ALA dipeptide and pentapeptide in aqueous solution. The results demonstrate that 2D main chain torsion is effective in delineating the energy variation associated with rotations along main chain dihedrals. This work is an implication for the necessity of more accurate description of main chain torsions in the future development of ab initio force field and it also raises a challenge to the development of quantum mechanical methods, especially the quantum mechanical solvation models.

QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole

NASA Astrophysics Data System (ADS)

Liu, Xiang-Yang; Fang, Ye-Guang; Xie, Bin-Bin; Fang, Wei-Hai; Cui, Ganglong

2017-06-01

The photoinduced rearrangement reaction mechanism of 1,2,3-thiadiazole remains experimentally elusive. Two possible mechanisms have been proposed to date. The first is a stepwise mechanism via a thiocarbene intermediate; the second is an excited-state concerted rearrangement mechanism. Herein we have adopted both the electronic structure calculations and nonadiabatic dynamics simulations to study the photoinduced rearrangement reactions of 1,2,3-thiadiazole in the S2, S1, and S0 states in solution. On the basis of QM(CASPT2)/MM [quantum mechanics(complete active space self-consistent field second-order perturbation theory)/molecular mechanics] calculations, we have found that (1) the thiocarbene intermediate is not stable; thus, the stepwise mechanism should be unfavorable; (2) the excited-state decay from the S2 via S1 to S0 state is ultrafast and completed within ca. 200 fs; therefore, both the S2 and S1 states should not have a long enough time for the excited-state rearrangements. Instead, we have computationally proposed a modified photoinduced rearrangement mechanism. Upon irradiation, the S2 state is first populated (114.0 kcal/mol), followed by an ultrafast S2 → S1 → S0 excited-state decay along the S-N bond fission, which eventually leads to a very "hot" intermediate with the S-N bond broken (18.3 kcal/mol). Then, thermal rearrangements to thioketene, thiirene, and ethynethiol occur in a concerted asynchronous way. This mechanistic scenario has been verified by full-dimensional trajectory-based nonadiabatic dynamics simulations at the QM(CASPT2)/MM level. Finally, our present computational work provides experimentally interesting mechanistic insights into the photoinduced rearrangement reactions of cyclic and acyclic diazo compounds.

Lubrication of space systems: Challenges and potential solutions

NASA Technical Reports Server (NTRS)

Fusaro, Robert L.

1992-01-01

Future space missions will all require advanced mechanical moving components which will require wear protection and lubrication. The tribology practices used today are primarily based upon a technology base that is more than 20 years old. This paper will discuss NASA's future space missions and some of the mechanism tribology challenges that will be encountered. Potential solutions to these challenges using coatings technology will be assessed.

Exact soliton of (2 + 1)-dimensional fractional Schrödinger equation

NASA Astrophysics Data System (ADS)

Rizvi, S. T. R.; Ali, K.; Bashir, S.; Younis, M.; Ashraf, R.; Ahmad, M. O.

2017-07-01

The nonlinear fractional Schrödinger equation is the basic equation of fractional quantum mechanics introduced by Nick Laskin in 2002. We apply three tools to solve this mathematical-physical model. First, we find the solitary wave solutions including the trigonometric traveling wave solutions, bell and kink shape solitons using the F-expansion and Improve F-expansion method. We also obtain the soliton solution, singular soliton solutions, rational function solution and elliptic integral function solutions, with the help of the extended trial equation method.

Digital Image Correlation from Commercial to FOS Software: a Mature Technique for Full-Field Displacement Measurements

NASA Astrophysics Data System (ADS)

Belloni, V.; Ravanelli, R.; Nascetti, A.; Di Rita, M.; Mattei, D.; Crespi, M.

2018-05-01

In the last few decades, there has been a growing interest in studying non-contact methods for full-field displacement and strain measurement. Among such techniques, Digital Image Correlation (DIC) has received particular attention, thanks to its ability to provide these information by comparing digital images of a sample surface before and after deformation. The method is now commonly adopted in the field of civil, mechanical and aerospace engineering and different companies and some research groups implemented 2D and 3D DIC software. In this work a review on DIC software status is given at first. Moreover, a free and open source 2D DIC software is presented, named py2DIC and developed in Python at the Geodesy and Geomatics Division of DICEA of the University of Rome "La Sapienza"; its potentialities were evaluated by processing the images captured during tensile tests performed in the Structural Engineering Lab of the University of Rome "La Sapienza" and comparing them to those obtained using the commercial software Vic-2D developed by Correlated Solutions Inc, USA. The agreement of these results at one hundredth of millimetre level demonstrate the possibility to use this open source software as a valuable 2D DIC tool to measure full-field displacements on the investigated sample surface.

Repair of full-thickness articular cartilage defect using stem cell-encapsulated thermogel.

PubMed

Zhang, Yanbo; Zhang, Jin; Chang, Fei; Xu, Weiguo; Ding, Jianxun

2018-07-01

Cartilage defect repair by hydrogel-based tissue engineering is becoming one of the most potential treatment strategies. In this work, a thermogel of triblock copolymer poly(lactide-co-glycolide)-block-poly(ethylene glycol)-block-poly(lactide-co-glycolide) (PLGA-PEG-PLGA) was prepared as scaffold of bone marrow mesenchymal stem cells (BMMSCs) for repair of full-thickness articular cartilage defect. At first, the copolymer solution showed a reversible sol-gel transition at physiological temperature range, and the mechanical properties of such thermogel were high enough to support the repair of cartilage. Additionally, excellent biodegradability and biocompatibility of the thermogel were demonstrated. By implanting the BMMSC-encapsulated thermogel into the full-thickness articular cartilage defect (5.0 mm in diameter and 4.0 mm in depth) in the rabbit, it was found that the regenerated cartilage integrated well with the surrounding normal cartilage and subchondral bone at 12 weeks post-surgery. The upregulated expression of glycosaminoglycan and type II collagen in the repaired cartilage, and the comparable biomechanical properties with normal cartilage suggested that the cell-encapsulated PLGA-PEG-PLGA thermogel had great potential in serving as the promising scaffold for cartilage regeneration. Copyright © 2018 Elsevier B.V. All rights reserved.

Advanced Optics for a Full Quasi-Optical Front Steering ECRH Upper Launcher for ITER

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

Moro, A.; Alessi, E.; Bruschi, A.

2009-11-26

A full quasi-optical setup for the internal optics of the Front Steering Electron Cyclotron Resonance Heating (ECRH) Upper Launcher for ITER was designed, proving to be feasible and favorable in terms of additional flexibility and cost reduction with respect to the former design. This full quasi-optical solution foresees the replacement of the mitre-bends in the final section of the launcher with dedicated free-space mirrors to realize the last changes of directions in the launcher. A description of the launcher is given and its advantages presented. The parameters of the expected output beams as well as preliminary evaluations of truncation effectsmore » with the physical optics GRASP code are shown. Moreover, a study of mitre-bends replacement with single mirrors for multiple beams is described. In principle it could allow the beams to be larger at the mirror locations (with a further decrease of the peak power density due to partial overlapping) and has the additional advantage to get a larger opening with compressed beams to avoid conflicts with side-walls port. Constraints on the setup, arising both from the resulting beam characteristics in the space of free parameters and from mechanical requirements are taken into account in the analysis.« less

Simple and exact approach to the electronic polarization effect on the solvation free energy: formulation for quantum-mechanical/molecular-mechanical system and its applications to aqueous solutions.

PubMed

Takahashi, Hideaki; Omi, Atsushi; Morita, Akihiro; Matubayasi, Nobuyuki

2012-06-07

We present a simple and exact numerical approach to compute the free energy contribution δμ in solvation due to the electron density polarization and fluctuation of a quantum-mechanical solute in the quantum-mechanical/molecular-mechanical (QM/MM) simulation combined with the theory of the energy representation (QM/MM-ER). Since the electron density fluctuation is responsible for the many-body QM-MM interactions, the standard version of the energy representation method cannot be applied directly. Instead of decomposing the QM-MM polarization energy into the pairwise additive and non-additive contributions, we take sum of the polarization energies in the QM-MM interaction and adopt it as a new energy coordinate for the method of energy representation. Then, it is demonstrated that the free energy δμ can be exactly formulated in terms of the energy distribution functions for the solution and reference systems with respect to this energy coordinate. The benchmark tests were performed to examine the numerical efficiency of the method with respect to the changes in the individual properties of the solvent and the solute. Explicitly, we computed the solvation free energy of a QM water molecule in ambient and supercritical water, and also the free-energy change associated with the isomerization reaction of glycine from neutral to zwitterionic structure in aqueous solution. In all the systems examined, it was demonstrated that the computed free energy δμ agrees with the experimental value, irrespective of the choice of the reference electron density of the QM solute. The present method was also applied to a prototype reaction of adenosine 5'-triphosphate hydrolysis where the effect of the electron density fluctuation is substantial due to the excess charge. It was demonstrated that the experimental free energy of the reaction has been accurately reproduced with the present approach.

A perfect Fresnel acoustic reflector implemented by a Fano-resonant metascreen

NASA Astrophysics Data System (ADS)

Amin, M.; Siddiqui, O.; Farhat, M.; Khelif, A.

2018-04-01

We propose a perfectly reflecting acoustic metasurface which is designed by replacing the curved segments of the traditional Fresnel reflector by flat Fano-resonant sub-wavelength unit cells. To preserve the original Fresnel focusing mechanism, the unit cell phase follows a specific phase profile which is obtained by applying the generalized Snell's law and Fermat's principle. The reflected curved phase fronts are thus created at the air-metasurface boundary by tailoring the metasurface dispersion as dictated by Huygens' principle. Since the unit cells are implemented by sub-wavelength double slit-shaped cavity resonators, the impinging sound waves are perfectly reflected producing acoustic focusing with negligible absorption. We use plane-wave solution and full-wave simulations to demonstrate the focusing effects. The simulation results closely follow the analytical predictions.

Controllable asymmetric transmission via gap-tunable acoustic metasurface

NASA Astrophysics Data System (ADS)

Liu, Bingyi; Jiang, Yongyuan

2018-04-01

In this work, we utilize the acoustic gradient metasurface (AGM) of a bilayer configuration to realize the controllable asymmetric transmission. Relying on the adjustable gap between the two composing layers, the metasurface could switch from symmetric transmission to asymmetric transmission at a certain gap value. The underlying mechanism is attributed to the interference between the forward diffracted waves scattered by the surface bound waves at two air-AGM interfaces, which is apparently influenced by the interlayer distance. We further utilize the hybrid acoustic elements to construct the desired gradient metasurface with a tunable gap and validate the controllable asymmetric transmission with full-wave simulations. Our work provides the solution for actively controlling the transmission property of an acoustic element, which shows potential application in acoustic communication as a dynamic tunable acoustic diode.

Brain-machine interfacing control of whole-body humanoid motion

PubMed Central

Bouyarmane, Karim; Vaillant, Joris; Sugimoto, Norikazu; Keith, François; Furukawa, Jun-ichiro; Morimoto, Jun

2014-01-01

We propose to tackle in this paper the problem of controlling whole-body humanoid robot behavior through non-invasive brain-machine interfacing (BMI), motivated by the perspective of mapping human motor control strategies to human-like mechanical avatar. Our solution is based on the adequate reduction of the controllable dimensionality of a high-DOF humanoid motion in line with the state-of-the-art possibilities of non-invasive BMI technologies, leaving the complement subspace part of the motion to be planned and executed by an autonomous humanoid whole-body motion planning and control framework. The results are shown in full physics-based simulation of a 36-degree-of-freedom humanoid motion controlled by a user through EEG-extracted brain signals generated with motor imagery task. PMID:25140134

Superior Adsorption and Regenerable Dye Adsorbent Based on Flower-Like Molybdenum Disulfide Nanostructure

NASA Astrophysics Data System (ADS)

Han, Sancan; Liu, Kerui; Hu, Linfeng; Teng, Feng; Yu, Pingping; Zhu, Yufang

2017-03-01

Herein we report superior dye-adsorption performance for flower-like nanostructure composed of two dimensional (2D) MoS2 nanosheets by a facile hydrothermal method, more prominent adsorption of cationic dye compared with anodic dye indicates the dye adsorption performance strongly depends on surface charge of MoS2 nanosheets. The adsorption mechanism of dye is analyzed, the kinetic data of dye adsorption fit well with the pseudo-second-order model, meanwhile adsorption capability at different equilibrium concentrations follows Langmuir model, indicating the favorability and feasibility of dye adsorption. The regenerable property for MoS2 with full adsorption of dye molecules by using alkaline solution were demonstrated, showing the feasibility of reuse for the MoS2, which is promising in its practical water treatment application.

Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries.

PubMed

Sun, Qiming; Chan, Garnet Kin-Lic

2014-09-09

Motivated by recent work in density matrix embedding theory, we define exact link orbitals that capture all quantum mechanical (QM) effects across arbitrary quantum mechanics/molecular mechanics (QM/MM) boundaries. Exact link orbitals are rigorously defined from the full QM solution, and their number is equal to the number of orbitals in the primary QM region. Truncating the exact set yields a smaller set of link orbitals optimal with respect to reproducing the primary region density matrix. We use the optimal link orbitals to obtain insight into the limits of QM/MM boundary treatments. We further analyze the popular general hybrid orbital (GHO) QM/MM boundary across a test suite of molecules. We find that GHOs are often good proxies for the most important optimal link orbital, although there is little detailed correlation between the detailed GHO composition and optimal link orbital valence weights. The optimal theory shows that anions and cations cannot be described by a single link orbital. However, expanding to include the second most important optimal link orbital in the boundary recovers an accurate description. The second optimal link orbital takes the chemically intuitive form of a donor or acceptor orbital for charge redistribution, suggesting that optimal link orbitals can be used as interpretative tools for electron transfer. We further find that two optimal link orbitals are also sufficient for boundaries that cut across double bonds. Finally, we suggest how to construct "approximately" optimal link orbitals for practical QM/MM calculations.

Effects of preparation methods on the structure and mechanical properties of wet conditioned starch/montmorillonite nanocomposite films.

PubMed

Müller, Péter; Kapin, Éva; Fekete, Erika

2014-11-26

TPS/Na-montmorillonite nanocomposite films were prepared by solution and melt blending. Clay content changed between 0 and 25 wt% based on the amount of dry starch. Structure, tensile properties, and water content of wet conditioned films were determined as a function of clay content. Intercalated structure and VH-type crystallinity of starch were found for all the nanocomposites independently of clay and plasticizer content or preparation method, but at larger than 10 wt% clay content nanocomposites prepared by melt intercalation contained aggregated particles as well. In spite of the incomplete exfoliation clay reinforces TPS considerably. Preparation method has a strong influence on mechanical properties of wet conditioned films. Mechanical properties of the conditioned samples prepared by solution homogenization are much better than those of nanocomposites prepared by melt blending. Water, which was either adsorbed or bonded in the composites in conditioning or solution mixing process, respectively, has different effect on mechanical properties. Copyright © 2014 Elsevier Ltd. All rights reserved.

Reflections on the mechanical structure of the base of the skull and on the face. Part 1: Classical theories, observed structures.

PubMed

Ferré, J C; Chevalier, C; Robert, R; Degrez, J; Le Cloarec, A Y; Legoux, R; Orio, E; Barbin, J Y

1989-01-01

Using thick sections of the base of the skull and face their mechanical structure is viewed from the engineering aspect and the anatomic solutions evolved are compared with those selected by Aerospatiale engineers for the concept and development of the Airbus. It is concluded that the anterior and middle cranial fossae, together with the face, constitute an inseparable mechanical assembly each of whose component units participate in the rigidity of the others. Since this mechanical assembly must provide maximal rigidity for minimal weight, this suggests that aeronautical solutions should throw much light on the detail of construction of the skull and face. Indeed, the rigidity and lightness of the latter are obtained by means of solutions familiar in aeronautics: the reliance on thin-shelled beams with a honeycomb filling, the diploe analogous to a preconstrained composite or sandwich structure, a system of frames, struts and stiffeners, and the use of fillets at the sites of junction of struts.

Eshelby problem of polygonal inclusions in anisotropic piezoelectric full- and half-planes

NASA Astrophysics Data System (ADS)

Pan, E.

2004-03-01

This paper presents an exact closed-form solution for the Eshelby problem of polygonal inclusion in anisotropic piezoelectric full- and half-planes. Based on the equivalent body-force concept of eigenstrain, the induced elastic and piezoelectric fields are first expressed in terms of line integral on the boundary of the inclusion with the integrand being the Green's function. Using the recently derived exact closed-form line-source Green's function, the line integral is then carried out analytically, with the final expression involving only elementary functions. The exact closed-form solution is applied to a square-shaped quantum wire within semiconductor GaAs full- and half-planes, with results clearly showing the importance of material orientation and piezoelectric coupling. While the elastic and piezoelectric fields within the square-shaped quantum wire could serve as benchmarks to other numerical methods, the exact closed-form solution should be useful to the analysis of nanoscale quantum-wire structures where large strain and electric fields could be induced by the misfit strain.

The Method of Fundamental Solutions using the Vector Magnetic Dipoles for Calculation of the Magnetic Fields in the Diagnostic Problems Based on Full-Scale Modelling Experiment

NASA Astrophysics Data System (ADS)

Bakhvalov, Yu A.; Grechikhin, V. V.; Yufanova, A. L.

2016-04-01

The article describes the calculation of the magnetic fields in the problems diagnostic of technical systems based on the full-scale modeling experiment. Use of gridless fundamental solution method and its variants in combination with grid methods (finite differences and finite elements) are allowed to considerably reduce the dimensionality task of the field calculation and hence to reduce calculation time. When implementing the method are used fictitious magnetic charges. In addition, much attention is given to the calculation accuracy. Error occurs when wrong choice of the distance between the charges. The authors are proposing to use vector magnetic dipoles to improve the accuracy of magnetic fields calculation. Examples of this approacharegiven. The article shows the results of research. They are allowed to recommend the use of this approach in the method of fundamental solutions for the full-scale modeling tests of technical systems.

Instant Insanity II

ERIC Educational Resources Information Center

Richmond, Tom; Young, Aaron

2013-01-01

"Instant Insanity II" is a sliding mechanical puzzle whose solution requires the special alignment of 16 colored tiles. We count the number of solutions of the puzzle's classic challenge and show that the more difficult ultimate challenge has, up to row permutation, exactly two solutions, and further show that no…

Optimal mechanical design of anatomical post-systems for endodontic restoration.

PubMed

Maceri, Franco; Martignoni, Marco; Vairo, Giuseppe

2009-02-01

This paper analyses the mechanical behaviour of a new reinforced anatomical post-systems (RAPS) for endodontic restoration. The composite restorative material (CRM) completely fills the root canal (as do the commonly used cast metal posts) and multiple prefabricated composite posts (PCPs) are employed as reinforcements. Numerical simulations based on 3D linearly elastic finite element models under parafunctional loads were performed in order to investigate the influence of the stiffness of the CRM and of the number of PCPs. Periodontal ligament effects were taken into account using a discretised anisotropic nonlinearly elastic spring system, and the full discrete model was validated by comparing the resulting stress fields with those obtained with conventional restorations (cast gold-alloy post, homogeneous anatomical post and cemented single PCP) and with the natural tooth. Analysis of the results shows that stresses at the cervical/middle region decrease as CRM stiffness increases and, for large and irregular root cavities that apical stress peaks disappear when multiple PCPs are used. Accordingly, from a mechanical point of view, an optimal RAPS will use multiple PCPs when CRM stiffness is equal to or at most twice that of the dentin. This restorative solution minimises stress differences with respect to the natural tooth, mechanical inhomogeneities, stress concentrations on healthy tissues, volumes subject to shrinkage phenomena, fatigue effects and risks of both root fracture and adhesive/cohesive interfacial failure.

Dynamic adaptive chemistry with operator splitting schemes for reactive flow simulations

NASA Astrophysics Data System (ADS)

Ren, Zhuyin; Xu, Chao; Lu, Tianfeng; Singer, Michael A.

2014-04-01

A numerical technique that uses dynamic adaptive chemistry (DAC) with operator splitting schemes to solve the equations governing reactive flows is developed and demonstrated. Strang-based splitting schemes are used to separate the governing equations into transport fractional substeps and chemical reaction fractional substeps. The DAC method expedites the numerical integration of reaction fractional substeps by using locally valid skeletal mechanisms that are obtained using the directed relation graph (DRG) reduction method to eliminate unimportant species and reactions from the full mechanism. Second-order temporal accuracy of the Strang-based splitting schemes with DAC is demonstrated on one-dimensional, unsteady, freely-propagating, premixed methane/air laminar flames with detailed chemical kinetics and realistic transport. The use of DAC dramatically reduces the CPU time required to perform the simulation, and there is minimal impact on solution accuracy. It is shown that with DAC the starting species and resulting skeletal mechanisms strongly depend on the local composition in the flames. In addition, the number of retained species may be significant only near the flame front region where chemical reactions are significant. For the one-dimensional methane/air flame considered, speed-up factors of three and five are achieved over the entire simulation for GRI-Mech 3.0 and USC-Mech II, respectively. Greater speed-up factors are expected for larger chemical kinetics mechanisms.

Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions.

PubMed

Acevedo, Orlando; Jorgensen, William L

2010-01-19

Application of combined quantum and molecular mechanical (QM/MM) methods focuses on predicting activation barriers and the structures of stationary points for organic and enzymatic reactions. Characterization of the factors that stabilize transition structures in solution and in enzyme active sites provides a basis for design and optimization of catalysts. Continued technological advances allowed for expansion from prototypical cases to mechanistic studies featuring detailed enzyme and condensed-phase environments with full integration of the QM calculations and configurational sampling. This required improved algorithms featuring fast QM methods, advances in computing changes in free energies including free-energy perturbation (FEP) calculations, and enhanced configurational sampling. In particular, the present Account highlights development of the PDDG/PM3 semi-empirical QM method, computation of multi-dimensional potentials of mean force (PMF), incorporation of on-the-fly QM in Monte Carlo (MC) simulations, and a polynomial quadrature method for efficient modeling of proton-transfer reactions. The utility of this QM/MM/MC/FEP methodology is illustrated for a variety of organic reactions including substitution, decarboxylation, elimination, and pericyclic reactions. A comparison to experimental kinetic results on medium effects has verified the accuracy of the QM/MM approach in the full range of solvents from hydrocarbons to water to ionic liquids. Corresponding results from ab initio and density functional theory (DFT) methods with continuum-based treatments of solvation reveal deficiencies, particularly for protic solvents. Also summarized in this Account are three specific QM/MM applications to biomolecular systems: (1) a recent study that clarified the mechanism for the reaction of 2-pyrone derivatives catalyzed by macrophomate synthase as a tandem Michael-aldol sequence rather than a Diels-Alder reaction, (2) elucidation of the mechanism of action of fatty acid amide hydrolase (FAAH), an unusual Ser-Ser-Lys proteolytic enzyme, and (3) the construction of enzymes for Kemp elimination of 5-nitrobenzisoxazole that highlights the utility of QM/MM in the design of artificial enzymes.

Evaluation of proposed precipitation mechanisms for Mississippi Valley-type deposits

USGS Publications Warehouse

Spirakis, C.S.; Heyl, A.V.

1996-01-01

The mechanism of precipitation is an important aspect of any genetic model for Mississippi Valley-type deposits. Yet most of the precipitation mechanisms for minerals in the Mississippi Valley-type association have serious flaws. Solution mixing would require an unlikely series of solutions to account for the various minerals in the ores, and it does not account for the universal occurrence of organic matter in the ores nor for the oxidation state of sulfur in pyrite in the ores. Sulfate reduction addresses some of these problems, but is inconsistent with kinetic data and could not be reversed to account for the oscillations between precipitation and dissolution of sulfide minerals in the ores. Carbon dioxide effervescence does not address the precipitation of most minerals in the ores, and all of the evidence for effervescence may be explained in other ways. Cooling of the mineralizing solution could precipitate many minerals, but fluid inclusion data suggest that, in many deposits, the solution did not cool significantly as any particular stage formed. A credible genetic model also must explain why all of the minerals precipitated at the same sites; any combination of the above mechanisms which suggests that unrelated mechanisms occurred at the same sites by coincidence is unlikely. The most reasonable scenario is that a hot, thiosulfate-bearing mineralizing solution reacted in various ways with organic matter at the sites of mineralization to precipitate the ore minerals. The organic matter acted as a reductant, source of carbon dioxide, source of organic acids, and a substrate for bacterial metabolism of thiosulfate in various stages of mineralization. Thus organic matter links all stages of the mineralization to the same sites. ?? 1995 Elsevier Science B.V.

Exploring the molecular mechanism of trimethylamine-N-oxide's ability to counteract the protein denaturing effects of urea.

PubMed

Sarma, Rahul; Paul, Sandip

2013-05-09

Protein denaturation in highly concentrated urea solution is a well-known phenomenon. The counteracting effect of a naturally occurring osmolyte, trimethylamine-N-oxide (TMAO), against urea-conferred protein denaturation is also well-established. However, what is largely unknown is the mechanism by which TMAO counteracts this denaturation. To provide a molecular level understanding of how TMAO protects proteins in highly concentrated urea solution, we report here the structural, energetic, and dynamical properties of N-methylacetamide (NMA) solutions that also contain urea and/or TMAO. The solute NMA is of interest mainly because it contains the peptide linkage in addition to hydrophobic sites and represents the typical solvent-exposed state of proteins. Molecular dynamics computer simulation technique is employed in this study. Analysis of solvation characteristics reveals dehydration of NMA and reduction in hydrogen bond number between NMA oxygen and water upon addition of TMAO. The effect of TMAO on NMA-urea interaction is found to be insignificant. Because TMAO cannot donate its hydrogen to NMA oxygen, the total number of hydrogen bonds formed by NMA oxygen with solution species decreases in the presence of TMAO. In solution, TMAO is found to interact strongly with water and urea. Solvation of TMAO makes the water hydrogen bonding network relatively stronger and reduces relaxation of urea-water hydrogen bonds. Implications of these results for counteracting mechanism of TMAO are discussed.

Trading a Problem-solving Task

NASA Astrophysics Data System (ADS)

Matsubara, Shigeo

This paper focuses on a task allocation problem, especially cases where the task is to find a solution in a search problem or a constraint satisfaction problem. If the search problem is hard to solve, a contractor may fail to find a solution. Here, the more computational resources such as the CPU time the contractor invests in solving the search problem, the more a solution is likely to be found. This brings about a new problem that a contractee has to find an appropriate level of the quality in a task achievement as well as to find an efficient allocation of a task among contractors. For example, if the contractee asks the contractor to find a solution with certainty, the payment from the contractee to the contractor may exceed the contractee's benefit from obtaining a solution, which discourages the contractee from trading a task. However, solving this problem is difficult because the contractee cannot ascertain the contractor's problem-solving ability such as the amount of available resources and knowledge (e.g. algorithms, heuristics) or monitor what amount of resources are actually invested in solving the allocated task. To solve this problem, we propose a task allocation mechanism that is able to choose an appropriate level of the quality in a task achievement and prove that this mechanism guarantees that each contractor reveals its true information. Moreover, we show that our mechanism can increase the contractee's utility compared with a simple auction mechanism by using computer simulation.

Conical singularities and the Vainshtein screening in full GLPV theories

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

Kase, Ryotaro; Tsujikawa, Shinji; Felice, Antonio De, E-mail: r.kase@rs.tus.ac.jp, E-mail: shinji@rs.kagu.tus.ac.jp, E-mail: antonio.defelice@yukawa.kyoto-u.ac.jp

In Gleyzes-Langlois-Piazza-Vernizzi (GLPV) theories, it is known that the conical singularity arises at the center of a spherically symmetric body (r = 0) in the case where the parameter α{sub H}4 characterizing the deviation from the Horndeski Lagrangian L{sub 4} approaches a non-zero constant as r → 0. We derive spherically symmetric solutions around the center in full GLPV theories and show that the GLPV Lagrangian L{sub 5} does not modify the divergent property of the Ricci scalar R induced by the non-zero α{sub H}4. Provided that α{sub H}4 = 0, curvature scalar quantities can remain finite at r = 0 even in the presence of L{sub 5}more » beyond the Horndeski domain. For the theories in which the scalar field φ is directly coupled to R, we also obtain spherically symmetric solutions inside/outside the body to study whether the fifth force mediated by φ can be screened by non-linear field self-interactions. We find that there is one specific model of GLPV theories in which the effect of L{sub 5} vanishes in the equations of motion. We also show that, depending on the sign of a L{sub 5}-dependent term in the field equation, the model can be compatible with solar-system constraints under the Vainshtein mechanism or it is plagued by the problem of a divergence of the field derivative in high-density regions.« less

Poly(L-lactide)/halloysite nanotube electrospun mats as dual-drug delivery systems and their therapeutic efficacy in infected full-thickness burns.

PubMed

Zhang, Xiazhi; Guo, Rui; Xu, Jiqing; Lan, Yong; Jiao, Yanpeng; Zhou, Changren; Zhao, Yaowu

2015-11-01

In this study, poly(L-lactide) (PLLA)/halloysite nanotube (HNT) electrospun mats were prepared as a dual-drug delivery system. HNTs were used to encapsulate polymyxin B sulphate (a hydrophilic drug). Dexamethasone (a hydrophobic drug) was directly dissolved in the PLLA solution. The drug-loaded HNTs with optimised encapsulation efficiency were then mixed with the PLLA solution for subsequent electrospinning to form composite dual-drug-loaded fibre mats. The structure, morphology, degradability and mechanical properties of the electrospun composite mats were characterised in detail. The results showed that the HNTs were uniformly distributed in the composite PLLA mats. The HNTs content in the mats could change the morphology and average diameter of the electrospun fibres. The HNTs improved both the tensile strength of the PLLA electrospun mats and their degradation ratio. The drug-release kinetics of the electrospun mats were investigated using ultraviolet-visible spectrophotometry. The HNTs/PLLA ratio could be varied to adjust the release of polymyxin B sulphate and dexamethasone. The antibacterial activity in vitro of the mats was evaluated using agar diffusion and turbidimetry tests, which indicated the antibacterial efficacy of the dual-drug delivery system against Gram-positive and -negative bacteria. Healing in vivo of infected full-thickness burns and infected wounds was investigated by macroscopic observation, histological observation and immunohistochemical staining. The results indicated that the electrospun mats were capable of co-loading and co-delivering hydrophilic and hydrophobic drugs, and could potentially be used as novel antibacterial wound dressings. © The Author(s) 2015.

Physics of lithium bromide (LiBr) solution dewatering through vapor venting membranes

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

Isfahani, RN; Fazeli, A; Bigham, S

2014-01-01

The physics of water desorption from a lithium bromide (LiBr) solution flow through an array of microchannels capped by a porous membrane is studied. The membrane allows the vapor to exit the flow and retains the liquid. Effects of different parameters such as wall temperature, solution and vapor pressures, and solution mass flux on the desorption rate were studied. Two different mechanisms of desorption are analyzed. These mechanisms consisted of: (1) direct diffusion of water molecules out of the solution and their subsequent flow through the membrane and (2) formation of water vapor bubbles within the solution and their ventingmore » through the membrane. Direct diffusion was the dominant desorption mode at low surface temperatures and its magnitude was directly related to the vapor pressure, the solution concentration, and the heated wall temperature. Desorption at the boiling regime was predominantly controlled by the solution flow pressure and mass flux. Microscale visualization studies suggested that at a critical mass flux, some bubbles are carried out of the desorber through the solution microchannels rather than being vented through the membrane. Overall, an order of magnitude higher desorption rate compare to a previous study on a membrane-based desorber was achieved. Published by Elsevier Ltd.« less

Frictional healing of quartz gouge under hydrothermal conditions: 2. Quantitative interpretation with a physical model

NASA Astrophysics Data System (ADS)

Nakatani, Masao; Scholz, Christopher H.

2004-07-01

The companion paper by [2004] shows that a hydrothermal frictional healing mechanism results from local solution transfer. Here we evaluate this mechanism with the model of [1994], which assumes that the healing occurs by stress-driven asperity creep. The absence of a clear temperature dependence of the healing parameter b in the narrow tested range of 100-200°C is consistent with the model's prediction. The analysis also indicates that the mechanism involves a high stress assist parameter Ωσ = 200 kJ/mol, which is consistent with the contact stress being the indentation hardness, σ ˜ 10 GPa, and the activation volume Ω being the molar volume, both of which are reasonable. For this to be consistent with the observed temperature enhanced kinetics of healing also requires that the activation energy exceed 200 kJ/mol. This is much higher than the 20-70 kJ/mol known for low contact stress pressure solution. The analysis of several previously published studies of hydrothermal healing of hard silicates yielded the same results. Hence, if the underlying process is stress driven, it must have a different mechanism at high stress than at low stress. Alternatively, a solution transfer mechanism driven by something other than stress could be the underlying mechanism, but this is inconsistent with other aspects of our experimental results. On the other hand, the same analysis of phenomena that are independently inferred to proceed under relatively low contact stress yielded the parameter values consistent with low-stress pressure solution.

Macroscopic experimental and modeling evaluation of selenite and selenate adsorption mechanisms on gibbsite

USDA-ARS?s Scientific Manuscript database

Selenite Se(IV) and selenate Se(VI) selenium adsorption behavior was investigated on gibbsite as a function of solution pH and solution ionic strength. Adsorption of both Se redox states decreased with increasing solution pH. Electrophoretic mobility measurements showed downward shifts in point of...

Investigation of Ion Transport Mechanisms in NAFION in the Presence of Water and Methanol

DTIC Science & Technology

1996-01-01

uptakes. Zawodzinski et al have determined that the electroosmotic drag coefficient (defined by Zawodzinski as the number of water molecules per H...from the pure water and methanol solutions for comparison to the mixed solutions. These graphs show that solutions with more methanol present have

Physical understanding of complex multiscale biochemical models via algorithmic simplification: Glycolysis in Saccharomyces cerevisiae

NASA Astrophysics Data System (ADS)

Kourdis, Panayotis D.; Steuer, Ralf; Goussis, Dimitris A.

2010-09-01

Large-scale models of cellular reaction networks are usually highly complex and characterized by a wide spectrum of time scales, making a direct interpretation and understanding of the relevant mechanisms almost impossible. We address this issue by demonstrating the benefits provided by model reduction techniques. We employ the Computational Singular Perturbation (CSP) algorithm to analyze the glycolytic pathway of intact yeast cells in the oscillatory regime. As a primary object of research for many decades, glycolytic oscillations represent a paradigmatic candidate for studying biochemical function and mechanisms. Using a previously published full-scale model of glycolysis, we show that, due to fast dissipative time scales, the solution is asymptotically attracted on a low dimensional manifold. Without any further input from the investigator, CSP clarifies several long-standing questions in the analysis of glycolytic oscillations, such as the origin of the oscillations in the upper part of glycolysis, the importance of energy and redox status, as well as the fact that neither the oscillations nor cell-cell synchronization can be understood in terms of glycolysis as a simple linear chain of sequentially coupled reactions.

Performance and reliability enhancement of linear coolers

NASA Astrophysics Data System (ADS)

Mai, M.; Rühlich, I.; Schreiter, A.; Zehner, S.

2010-04-01

Highest efficiency states a crucial requirement for modern tactical IR cryocooling systems. For enhancement of overall efficiency, AIM cryocooler designs where reassessed considering all relevant loss mechanisms and associated components. Performed investigation was based on state-of-the-art simulation software featuring magnet circuitry analysis as well as computational fluid dynamics (CFD) to realistically replicate thermodynamic interactions. As a result, an improved design for AIM linear coolers could be derived. This paper gives an overview on performance enhancement activities and major results. An additional key-requirement for cryocoolers is reliability. In recent time, AIM has introduced linear coolers with full Flexure Bearing suspension on both ends of the driving mechanism incorporating Moving Magnet piston drive. In conjunction with a Pulse-Tube coldfinger these coolers are capable of meeting MTTF's (Mean Time To Failure) in excess of 50,000 hours offering superior reliability for space applications. Ongoing development also focuses on reliability enhancement, deriving space technology into tactical solutions combining both, excelling specific performance with space like reliability. Concerned publication will summarize the progress of this reliability program and give further prospect.

Structural basis for the mutual antagonism of cAMP and TRIP8b in regulating HCN channel function

PubMed Central

Saponaro, Andrea; Pauleta, Sofia R.; Cantini, Francesca; Matzapetakis, Manolis; Hammann, Christian; Donadoni, Chiara; Hu, Lei; Thiel, Gerhard; Banci, Lucia; Santoro, Bina; Moroni, Anna

2014-01-01

cAMP signaling in the brain mediates several higher order neural processes. Hyperpolarization-activated cyclic nucleotide-gated (HCN) channels directly bind cAMP through their cytoplasmic cyclic nucleotide binding domain (CNBD), thus playing a unique role in brain function. Neuronal HCN channels are also regulated by tetratricopeptide repeat-containing Rab8b interacting protein (TRIP8b), an auxiliary subunit that antagonizes the effects of cAMP by interacting with the channel CNBD. To unravel the molecular mechanisms underlying the dual regulation of HCN channel activity by cAMP/TRIP8b, we determined the NMR solution structure of the HCN2 channel CNBD in the cAMP-free form and mapped on it the TRIP8b interaction site. We reconstruct here the full conformational changes induced by cAMP binding to the HCN channel CNBD. Our results show that TRIP8b does not compete with cAMP for the same binding region; rather, it exerts its inhibitory action through an allosteric mechanism, preventing the cAMP-induced conformational changes in the HCN channel CNBD. PMID:25197093

Mechanism of water oxidation by [Ru(bda)(L)₂]: The return of the "blue dimer"

DOE PAGES

Concepcion, Javier J.; Zhong, Diane K.; Szalda, David J.; ...

2015-02-05

We describe here a combined solution-surface-DFT calculations study for complexes of the type [Ru(bda)(L)₂] including X-ray structure of intermediates, their reactivity, as well as pH-dependent electrochemistry and spectroelectrochemistry. These studies shed light on the mechanism of water oxidation by [Ru(bda)(L)₂], revealing key features unavailable from solution studies with sacrificial oxidants.

Mechanism of water oxidation by [Ru(bda)(L)2]: the return of the "blue dimer".

PubMed

Concepcion, Javier J; Zhong, Diane K; Szalda, David J; Muckerman, James T; Fujita, Etsuko

2015-03-07

We describe here a combined solution-surface-DFT calculations study for complexes of the type [Ru(bda)(L)2] including X-ray structure of intermediates and their reactivity, as well as pH-dependent electrochemistry and spectroelectrochemistry. These studies shed light on the mechanism of water oxidation by [Ru(bda)(L)2], revealing key features unavailable from solution studies with sacrificial oxidants.

Jet fuel instability mechanisms

NASA Technical Reports Server (NTRS)

Daniel, S. R.

1985-01-01

The mechanisms of the formation of fuel-insoluble deposits were studied in several real fuels and in a model fuel consisting of tetralin in dodecane solution. The influence of addition to the fuels of small concentrations of various compounds on the quantities of deposits formed and on the formation and disappearance of oxygenated species in solution was assessed. The effect of temperature on deposit formation was also investigated over the range of 308-453 K.

Discovery Mechanisms for the Sensor Web

PubMed Central

Jirka, Simon; Bröring, Arne; Stasch, Christoph

2009-01-01

This paper addresses the discovery of sensors within the OGC Sensor Web Enablement framework. Whereas services like the OGC Web Map Service or Web Coverage Service are already well supported through catalogue services, the field of sensor networks and the according discovery mechanisms is still a challenge. The focus within this article will be on the use of existing OGC Sensor Web components for realizing a discovery solution. After discussing the requirements for a Sensor Web discovery mechanism, an approach will be presented that was developed within the EU funded project “OSIRIS”. This solution offers mechanisms to search for sensors, exploit basic semantic relationships, harvest sensor metadata and integrate sensor discovery into already existing catalogues. PMID:22574038

Silk Fibroin Degradation Related to Rheological and Mechanical Properties.

PubMed

Partlow, Benjamin P; Tabatabai, A Pasha; Leisk, Gary G; Cebe, Peggy; Blair, Daniel L; Kaplan, David L

2016-05-01

Regenerated silk fibroin has been proposed as a material substrate for biomedical, optical, and electronic applications. Preparation of the silk fibroin solution requires extraction (degumming) to remove contaminants, but results in the degradation of the fibroin protein. Here, a mechanism of fibroin degradation is proposed and the molecular weight and polydispersity is characterized as a function of extraction time. Rheological analysis reveals significant changes in the viscosity of samples while mechanical characterization of cast and drawn films shows increased moduli, extensibility, and strength upon drawing. Fifteen minutes extraction time results in degraded fibroin that generates the strongest films. Structural analysis by wide angle X-ray scattering (WAXS) and Fourier transform infrared spectroscopy (FTIR) indicates molecular alignment in the drawn films and shows that the drawing process converts amorphous films into the crystalline, β-sheet, secondary structure. Most interesting, by using selected extraction times, films with near-native crystallinity, alignment, and molecular weight can be achieved; yet maximal mechanical properties for the films from regenerated silk fibroin solutions are found with solutions subjected to some degree of degradation. These results suggest that the regenerated solutions and the film casting and drawing processes introduce more complexity than native spinning processes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

QM/MM investigation of the concentration effects on the second-order nonlinear optical responses of solutions

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

Hidalgo Cardenuto, Marcelo, E-mail: marcelo.hidalgo@unamur.be, E-mail: benoit.champagne@unamur.be; Instituto de Física, Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP; Champagne, Benoît, E-mail: marcelo.hidalgo@unamur.be, E-mail: benoit.champagne@unamur.be

2014-12-21

A multiscale approach combining quantum mechanics (QM) and molecular mechanics methods has been employed to investigate the effects of solute-solute interactions and therefore of concentration on the first hyperpolarizability of solutions of nitrobenzene in benzene. First, spatial distributions of solute and solvent molecules are generated using Monte Carlo simulations where the intermolecular interactions are described using the Lennard-Jones potentials and Coulomb terms. Then, a reduced number of statistically-uncorrelated configurations are sampled and submitted to time-dependent Hartree-Fock calculations of the first hyperpolarizability. When only one molecule is described quantum-mechanically and is embedded in the electrostatic polarization field of the solution describedmore » by point charges, β{sub HRS} and β{sub //} as well as the depolarization ratio increase in parallel with the concentration in nitrobenzene. This effect is attributed to the increase of the polarization field associated with the presence of polar nitrobenzene molecules in the surrounding. Then, the first solvation shell is considered explicitly in the QM calculation to address solute-solute interactions effects. When the number of nitrobenzenes in the first solvation shell increases, β{sub HRS} and β{sub //} normalized to the number of nitrobenzene molecules decrease and this decrease attains roughly 50% when there are 3 nitrobenzene molecules in the first solvation shell. These drastic reductions of the first hyperpolarizability result from (partial) centro-symmetric arrangements between the nitrobenzene molecules, as supported by the relationship between β and the angle between the nitrobenzene charge transfer axes. Moreover, these β decreases originate mostly from the reduction of the dipolar β component, whereas the octupolar one is rather constant as a function of the nitrobenzene concentration.« less

Back-illuminated large area frame transfer CCDs for space-based hyper-spectral imaging applications

NASA Astrophysics Data System (ADS)

Philbrick, Robert H.; Gilmore, Angelo S.; Schrein, Ronald J.

2016-07-01

Standard offerings of large area, back-illuminated full frame CCD sensors are available from multiple suppliers and they continue to be commonly deployed in ground- and space-based applications. By comparison the availability of large area frame transfers CCDs is sparse, with the accompanying 2x increase in die area no doubt being a contributing factor. Modern back-illuminated CCDs yield very high quantum efficiency in the 290 to 400 nm band, a wavelength region of great interest in space-based instruments studying atmospheric phenomenon. In fast framing (e.g. 10 - 20 Hz), space-based applications such as hyper-spectral imaging, the use of a mechanical shutter to block incident photons during readout can prove costly and lower instrument reliability. The emergence of large area, all-digital visible CMOS sensors, with integrate while read functionality, are an alternative solution to CCDs; but, even after factoring in reduced complexity and cost of support electronics, the present cost to implement such novel sensors is prohibitive to cost constrained missions. Hence, there continues to be a niche set of applications where large area, back-illuminated frame transfer CCDs with high UV quantum efficiency, high frame rate, high full well, and low noise provide an advantageous solution. To address this need a family of large area frame transfer CCDs has been developed that includes 2048 (columns) x 256 (rows) (FT4), 2048 x 512 (FT5), and 2048 x 1024 (FT6) full frame transfer CCDs; and a 2048 x 1024 (FT7) split-frame transfer CCD. Each wafer contains 4 FT4, 2 FT5, 2 FT6, and 2 FT7 die. The designs have undergone radiation and accelerated life qualification and the electro-optical performance of these CCDs over the wavelength range of 290 to 900 nm is discussed.

The Evolving Role of Information Technology in Haemovigilance Systems

PubMed Central

Condeço, Jorge; Escoval, Maria Antónia; Faber, Jean-Claude

2018-01-01

This work provides an overview and appraisal of the general evolution of IS/IT in haemovigilance, from which lessons can be learned for its future strategic management. An electronic survey was conducted among the members of the International Haemovigilance Network to compile information on the mechanisms implemented to gather, process, validate, and store these data, to monitor haemovigilance activity, and to produce analytical reports. Survey responses were analysed by means of descriptive statistics, and comments/observations were considered in the final discussion. The answers received from 23 haemovigilance organizations show a direct relationship between the number of collected notifications (i.e., communication of adverse effects and events) and the technical specifications of the haemovigilance system in use. Notably, IT is used in the notification reception of 17 of these systems, out of which 8 systems are exclusively based on Web solutions. Most assessments of the evolution of IS/IT tend to focus on the scalability and flexibility of data gathering and reporting, considering the ever-changing requirements of haemovigilance. Data validation is poorly implemented, and data reporting has not reached its full potential. Web-based solutions are seen as the most intuitive and flexible for a system-user interaction. PMID:29707185

Cosmology of the closed string tachyon

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

Swanson, Ian

2008-09-15

The spacetime physics of bulk closed string tachyon condensation is studied at the level of a two-derivative effective action. We derive the unique perturbative tachyon potential consistent with a full class of linearized tachyonic deformations of supercritical string theory. The solutions of interest deform a general linear dilaton background by the insertion of purely exponential tachyon vertex operators. In spacetime, the evolution of the tachyon drives an accelerated contraction of the universe and, absent higher-order corrections, the theory collapses to a cosmological singularity in finite time, at arbitrarily weak string coupling. When the tachyon exhibits a null symmetry, the worldsheetmore » dynamics is known to be exact and well defined at tree level. We prove that if the two-derivative effective action is free of nongravitational singularities, higher-order corrections always resolve the spacetime curvature singularity of the null tachyon. The resulting theory provides an explicit mechanism by which tachyon condensation can generate or terminate the flow of cosmological time in string theory. Additional particular solutions can resolve an initial singularity with a tachyonic phase at weak coupling, or yield solitonic configurations that localize the universe along spatial directions.« less

Solution NMR structure and functional analysis of the integral membrane protein YgaP from Escherichia coli.

PubMed

Eichmann, Cédric; Tzitzilonis, Christos; Bordignon, Enrica; Maslennikov, Innokentiy; Choe, Senyon; Riek, Roland

2014-08-22

The solution NMR structure of the α-helical integral membrane protein YgaP from Escherichia coli in mixed 1,2-diheptanoyl-sn-glycerol-3-phosphocholine/1-myristoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) micelles is presented. In these micelles, YgaP forms a homodimer with the two transmembrane helices being the dimer interface, whereas the N-terminal cytoplasmic domain includes a rhodanese-fold in accordance to its sequence homology to the rhodanese family of sulfurtransferases. The enzymatic sulfur transfer activity of full-length YgaP as well as of the N-terminal rhodanese domain only was investigated performing a series of titrations with sodium thiosulfate and potassium cyanide monitored by NMR and EPR. The data indicate the thiosulfate concentration-dependent addition of several sulfur atoms to the catalytic Cys-63, which process can be reversed by the addition of potassium cyanide. The catalytic reaction induces thereby conformational changes within the rhodanese domain, as well as on the transmembrane α-helices of YgaP. These results provide insights into a potential mechanism of YgaP during the catalytic thiosulfate activity in vivo. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

The upgrade of the H.E.S.S. cameras

NASA Astrophysics Data System (ADS)

Giavitto, Gianluca; Ashton, Terry; Balzer, Arnim; Berge, David; Brun, Francois; Chaminade, Thomas; Delagnes, Eric; Fontaine, Gerard; Füßling, Matthias; Giebels, Berrie; Glicenstein, Jean-Francois; Gräber, Tobias; Hinton, Jim; Jahnke, Albert; Klepser, Stefan; Kossatz, Marko; Kretzschmann, Axel; Lefranc, Valentin; Leich, Holger; Lüdecke, Hartmut; Lypova, Iryna; Manigot, Pascal; Marandon, Vincent; Moulin, Emmanuel; de Naurois, Mathieu; Nayman, Patrick; Ohm, Stefan; Penno, Marek; Ross, Duncan; Salek, David; Schade, Markus; Schwab, Thomas; Simoni, Rachel; Stegmann, Christian; Steppa, Constantin; Thornhill, Julian; Toussnel, Francois

2017-01-01

The High Energy Stereoscopic System (H.E.S.S.) is an array of five imaging atmospheric Cherenkov telescopes (IACT) located in Namibia. In order to assure the continuous operation of H.E.S.S. at its full sensitivity until and possibly beyond the advent of CTA, the older cameras, installed in 2003, are currently undergoing an extensive upgrade. Its goals are reducing the system failure rate, reducing the dead time and improving the overall performance of the array. All camera components have been upgraded, except the mechanical structure and the photo-multiplier tubes (PMTs). Novel technical solutions have been introduced: the upgraded readout electronics is based on the NECTAr analog memory chip; the control of the hardware is carried out by an FPGA coupled to an embedded ARM computer; the control software was re-written from scratch and it is based on modern C++ open source libraries. These hardware and software solutions offer very good performance, robustness and flexibility. The first camera was fielded in July 2015 and has been successfully commissioned; the rest is scheduled to be upgraded in September 2016. The present contribution describes the design, the testing and the performance of the new H.E.S.S. camera and its components.

MOBI: Microgravity Observations of Bubble Interactions

NASA Technical Reports Server (NTRS)

Koch, Donald L.; Sangani, Ashok

2004-01-01

One of the greatest uncertainties affecting the design of multiphase flow technologies for space exploration is the spatial distribution of phases that will arise in microgravity or reduced gravity. On Earth, buoyancy-driven motion predominates whereas the shearing of the bubble suspension controls its behavior in microgravity. We are conducting a series of ground-based experiments and a flight experiment spanning the full range of ratios of buoyancy to shear. These include: (1) bubbles rising in a quiescent liquid in a vertical channel; (2) weak shear flow induced by slightly inclining the channel; (3) moderate shear flow in a terrestrial vertical pipe flow; and (4) shearing of a bubble suspension in a cylindrical Couette cell in microgravity. We consider nearly monodisperse suspensions of 1 to 1.8 mm diameter bubbles in aqueous electrolyte solutions. The liquid velocity disturbance produced by bubbles in this size range can often be described using an inviscid analysis. Electrolytic solutions lead to hydrophilic repulsion forces that stabilize the bubble suspension without causing Marangoni stresses. We will discuss the mechanisms that control the flow behavior and phase distribution in the ground-based experiments and speculate on the factors that may influence the suspension flow and bubble volume fraction distribution in the flight experiment.

The Influence of Adnectin Binding on the Extracellular Domain of Epidermal Growth Factor Receptor

NASA Astrophysics Data System (ADS)

Iacob, Roxana E.; Chen, Guodong; Ahn, Joomi; Houel, Stephane; Wei, Hui; Mo, Jingjie; Tao, Li; Cohen, Daniel; Xie, Dianlin; Lin, Zheng; Morin, Paul E.; Doyle, Michael L.; Tymiak, Adrienne A.; Engen, John R.

2014-12-01

The precise and unambiguous elucidation and characterization of interactions between a high affinity recognition entity and its cognate protein provides important insights for the design and development of drugs with optimized properties and efficacy. In oncology, one important target protein has been shown to be the epidermal growth factor receptor (EGFR) through the development of therapeutic anticancer antibodies that are selective inhibitors of EGFR activity. More recently, smaller protein derived from the 10th type III domain of human fibronectin termed an adnectin has also been shown to inhibit EGFR in clinical studies. The mechanism of EGFR inhibition by either an adnectin or an antibody results from specific binding of the high affinity protein to the extracellular portion of EGFR (exEGFR) in a manner that prevents phosphorylation of the intracellular kinase domain of the receptor and thereby blocks intracellular signaling. Here, the structural changes induced upon binding were studied by probing the solution conformations of full length exEGFR alone and bound to a cognate adnectin through hydrogen/deuterium exchange mass spectrometry (HDX MS). The effects of binding in solution were identified and compared with the structure of a bound complex determined by X-ray crystallography.

Regenerated cellulose capsules for controlled drug delivery: Part III. Developing a fabrication method and evaluating extemporaneous utility for controlled-release.

PubMed

Bhatt, Bhavik; Kumar, Vijay

2016-08-25

In this article, we describe a method to utilize cellulose dissolved in dimethyl sulfoxide and paraformaldehyde solvent system to fabricate two-piece regenerated cellulose hard shell capsules for their potential use as an oral controlled drug delivery a priori vehicle. A systematic evaluation of solution rheology as well as resulting capsule mechanical, visual and thermal analysis was performed to develop a suitable method to repeatedly fabricate RC hard shell capsule halves. Because of the viscoelastic nature of the cellulose solution, a combination of dip-coating and casting method, herein referred to as dip-casting method, was developed. The dip-casting method was formalized by utilizing two-stage 2(2) full factorial design approach in order to determine a suitable approach to fabricate capsules with minimal variability. Thermal annealing is responsible for imparting shape rigidity of the capsules. Proof-of-concept analysis for the utility of these capsules in controlled drug delivery was performed by evaluating the release of KCl from them as well as from commercially available USP equivalent formulations. Release of KCl from cellulose capsules was comparable to extended release capsule formulation. Copyright © 2016 Elsevier B.V. All rights reserved.

Full Multigrid Flow Solver

NASA Technical Reports Server (NTRS)

Mineck, Raymond E.; Thomas, James L.; Biedron, Robert T.; Diskin, Boris

2005-01-01

FMG3D (full multigrid 3 dimensions) is a pilot computer program that solves equations of fluid flow using a finite difference representation on a structured grid. Infrastructure exists for three dimensions but the current implementation treats only two dimensions. Written in Fortran 90, FMG3D takes advantage of the recursive subroutine feature, dynamic memory allocation, and structured-programming constructs of that language. FMG3D supports multi-block grids with three types of block-to-block interfaces: periodic, C-zero, and C-infinity. For all three types, grid points must match at interfaces. For periodic and C-infinity types, derivatives of grid metrics must be continuous at interfaces. The available equation sets are as follows: scalar elliptic equations, scalar convection equations, and the pressure-Poisson formulation of the Navier-Stokes equations for an incompressible fluid. All the equation sets are implemented with nonzero forcing functions to enable the use of user-specified solutions to assist in verification and validation. The equations are solved with a full multigrid scheme using a full approximation scheme to converge the solution on each succeeding grid level. Restriction to the next coarser mesh uses direct injection for variables and full weighting for residual quantities; prolongation of the coarse grid correction from the coarse mesh to the fine mesh uses bilinear interpolation; and prolongation of the coarse grid solution uses bicubic interpolation.

Field and laboratory investigations for full depth reclamation projects.

DOT National Transportation Integrated Search

2011-03-01

Full-depth reclamation (FDR) offers a timely, cost-effective solution to restore a pavements condition. : However, FDR represents only one technique in the engineers toolkit available for addressing deteriorating : pavement conditions. The purp...

Microscopic mechanism of nanocrystal formation from solution by cluster aggregation and coalescence

PubMed Central

Hassan, Sergio A.

2011-01-01

Solute-cluster aggregation and particle fusion have recently been suggested as alternative routes to the classical mechanism of nucleation from solution. The role of both processes in the crystallization of an aqueous electrolyte under controlled salt addition is here elucidated by molecular dynamics simulation. The time scale of the simulation allows direct observation of the entire crystallization pathway, from early events in the prenucleation stage to the formation of a nanocrystal in equilibrium with concentrated solution. The precursor originates in a small amorphous aggregate stabilized by hydration forces. The core of the nucleus becomes crystalline over time and grows by coalescence of the amorphous phase deposited at the surface. Imperfections of ion packing during coalescence promote growth of two conjoint crystallites. A parameter of order and calculated cohesive energies reflect the increasing crystalline order and stress relief at the grain boundary. Cluster aggregation plays a major role both in the formation of the nucleus and in the early stages of postnucleation growth. The mechanism identified shares common features with nucleation of solids from the melt and of liquid droplets from the vapor. PMID:21428633

Phenol-Catalyzed Discharge in the Aprotic Lithium-Oxygen Battery.

PubMed

Gao, Xiangwen; Jovanov, Zarko P; Chen, Yuhui; Johnson, Lee R; Bruce, Peter G

2017-06-01

Discharge in the lithium-O 2 battery is known to occur either by a solution mechanism, which enables high capacity and rates, or a surface mechanism, which passivates the electrode surface and limits performance. The development of strategies to promote solution-phase discharge in stable electrolyte solutions is a central challenge for development of the lithium-O 2 battery. Here we show that the introduction of the protic additive phenol to ethers can promote a solution-phase discharge mechanism. Phenol acts as a phase-transfer catalyst, dissolving the product Li 2 O 2 , avoiding electrode passivation and forming large particles of Li 2 O 2 product-vital requirements for high performance. As a result, we demonstrate capacities of over 9 mAh cm -2 areal , which is a 35-fold increase in capacity compared to without phenol. We show that the critical requirement is the strength of the conjugate base such that an equilibrium exists between protonation of the base and protonation of Li 2 O 2 . © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Solution processed aluminum paper for flexible electronics.

PubMed

Lee, Hye Moon; Lee, Ha Beom; Jung, Dae Soo; Yun, Jung-Yeul; Ko, Seung Hwan; Park, Seung Bin

2012-09-11

As an alternative to vacuum deposition, preparation of highly conductive papers with aluminum (Al) features is successfully achieved by the solution process consisting of Al precursor ink (AlH(3){O(C(4)H(9))(2)}) and low temperature stamping process performed at 110 °C without any serious hydroxylation and oxidation problems. Al features formed on several kinds of paper substrates (calendar, magazine, and inkjet printing paper substrates) are less than ~60 nm thick, and their electrical conductivities were found to be as good as thermally evaporated Al film or even better (≤2 Ω/□). Strong adhesion of Al features to paper substrates and their excellent flexibility are also experimentally confirmed by TEM observation and mechanical tests, such as tape and bending tests. The solution processed Al features on paper substrates show different electrical and mechanical performance depending on the paper type, and inkjet printing paper is found to be the best substrate with high and stable electrical and mechanical properties. The Al conductive papers produced by the solution process may be applicable in disposal paper electronics.

Effect of polymers in solution culture on growth and mineral composition of tomatoes. [Lycopersicon esculentum

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

Wallace, A.

Tomato (Lycopersicon esculentum Mill. cv. Tropic) plants were grown for 26 days from transplanting in full nutrient solution with and without polymers in nutrient solution at two different pH values. An aninoic polyacrylamide and a polysaccharide (from guar bean) each at 100 mg L/sup -1/ in solution slightly improved yields at both pH values. A cationic polymer at the same concentration decreased yields. There were no apparent nutritional reasons for the effects. 1 table.

Scattering From the Finite-Length, Dielectric Circular Cylinder. Part 2 - On the Validity of an Analytical Solution for Characterizing Backscattering from Tree Trunks at P-Band

DTIC Science & Technology

2015-09-01

accuracy of an analytical solution for characterizing the backscattering responses of circular cylindrical tree trunks located above a dielectric ground...Figures iv 1. Introduction 1 2. Analytical Solution 2 3. Validation with Full-Wave Solution 4 3.1 Untapered Circular Cylindrical Trunk 5 3.2...Linearly Tapered Circular Cylindrical Trunk 13 3.3 Nonlinearly Tapered Circular Cylindrical Trunk 18 4. Conclusions 22 5. References 23 Appendix

Development and Characterization of a Small Spacecraft Electro-Optic Scanner for Free-Space Laser Communications

NASA Technical Reports Server (NTRS)

Davis, Scott; Lichter, Michael; Raible, Daniel

2016-01-01

Emergent data-intensive missions coupled with dramatic reductions in spacecraft size plus an increasing number of space-based missions necessitates new high performance, compact and low cost communications technology. Free space optical communications offer advantages including orders of magnitude increase for data rate performance, increased security, immunity to jamming and lack of frequency allocation requirements when compared with conventional radio frequency (RF) means. The spatial coherence and low divergence associated with the optical frequencies of laser communications lends themselves to superior performance, but this increased directionality also creates one of the primary technical challenges in establishing a laser communications link by repeatedly and reliably pointing the beam onto the receive aperture. Several solutions have emerged from wide angle (slow) mechanical articulation systems, fine (fast) steering mirrors and rotating prisms, inertial compensation gyros and vibration isolation cancellation systems, but each requires moving components and imparts a measured amount of burden on the host platform. The complexity, cost and size of current mechanically scanned solutions limits their platform applicability, and restricts the feasibility of deploying optical communications payloads on very compact spacecraft employing critical systems. A high speed, wide angle, non-mechanical solution is therefore desirable. The purpose of this work is to share the development, testing, and demonstration of a breadboard prototype electro-optic (EO) scanned laser-communication link (see Figure 1). This demonstration is a step toward realizing ultra-low Size, Weight and Power (SWaP) SmallSat/MicroSat EO non-mechanical laser beam steering modules for high bandwidth ( greater than Gbps) free-space data links operating in the 1550 nm wavelength bands. The elimination of all moving parts will dramatically reduce SWaP and cost, increase component lifetime and reliability, and simplify the system design of laser communication modules. This paper describes the target mission architectures and requirements (few cubic centimeters of volume, 10's of grams of weight with milliwatts of power) and design of the beam steering module. Laboratory metrology is used to determine the component performance including horizontal and vertical resolution (20urad) as a function of control voltage (see Figure 2), transition time (0.1-1ms), pointing repeatability and optic insertion loss. A test bed system demonstration, including a full laser communications link, is conducted. The capabilities of this new EO beam steerer provide an opportunity to dramatically improve space communications through increased utilization of laser technology on smaller platforms than were previously attainable.

Kinematics and design of a class of parallel manipulators

NASA Astrophysics Data System (ADS)

Hertz, Roger Barry

1998-12-01

This dissertation is concerned with the kinematic analysis and design of a class of three degree-of-freedom, spatial parallel manipulators. The class of manipulators is characterized by two platforms, between which are three legs, each possessing a succession of revolute, spherical, and revolute joints. The class is termed the "revolute-spherical-revolute" class of parallel manipulators. Two members of this class are examined. The first mechanism is a double-octahedral variable-geometry truss, and the second is termed a double tripod. The history the mechanisms is explored---the variable-geometry truss dates back to 1984, while predecessors of the double tripod mechanism date back to 1869. This work centers on the displacement analysis of these three-degree-of-freedom mechanisms. Two types of problem are solved: the forward displacement analysis (forward kinematics) and the inverse displacement analysis (inverse kinematics). The kinematic model of the class of mechanism is general in nature. A classification scheme for the revolute-spherical-revolute class of mechanism is introduced, which uses dominant geometric features to group designs into 8 different sub-classes. The forward kinematics problem is discussed: given a set of independently controllable input variables, solve for the relative position and orientation between the two platforms. For the variable-geometry truss, the controllable input variables are assumed to be the linear (prismatic) joints. For the double tripod, the controllable input variables are the three revolute joints adjacent to the base (proximal) platform. Multiple solutions are presented to the forward kinematics problem, indicating that there are many different positions (assemblies) that the manipulator can assume with equivalent inputs. For the double tripod these solutions can be expressed as a 16th degree polynomial in one unknown, while for the variable-geometry truss there exist two 16th degree polynomials, giving rise to 256 solutions. For special cases of the double tripod, the forward kinematics problem is shown to have a closed-form solution. Numerical examples are presented for the solution to the forward kinematics. A double tripod is presented that admits 16 unique and real forward kinematics solutions. Another example for a variable geometry truss is given that possesses 64 real solutions: 8 for each 16th order polynomial. The inverse kinematics problem is also discussed: given the relative position of the hand (end-effector), which is rigidly attached to one platform, solve for the independently controlled joint variables. Iterative solutions are proposed for both the variable-geometry truss and the double tripod. For special cases of both mechanisms, closed-form solutions are given. The practical problems of designing, building, and controlling a double-tripod manipulator are addressed. The resulting manipulator is a first-of-its kind prototype of a tapered (asymmetric) double-tripod manipulator. Real-time forward and inverse kinematics algorithms on an industrial robot controller is presented. The resulting performance of the prototype is impressive, since it was to achieve a maximum tool-tip speed of 4064 mm/s, maximum acceleration of 5 g, and a cycle time of 1.2 seconds for a typical pick-and-place pattern.

Investigation of the dependence of deformation mechanisms on solute content in polycrystalline Mg–Al magnesium alloys by neutron diffraction and acoustic emission

DOE PAGES

Mathis, Kristian; Capek, J.; Clausen, Bjorn; ...

2015-04-20

Influence of aluminium content on the deformation mechanisms in Mg–Al binary alloys has been studied using in-situ neutron diffraction and acoustic emission technique. Here, it is shown that the addition of the solute increases the critical resolved shear stress for twinning. Further, the role of aluminium on the solid solution hardening of the basal plane and softening of non-basal planes are discussed using results of the convolutional multiple peak profile analysis of diffraction patterns. In conclusion, the results indicate that the density of both prismatic and pyramidal dislocations increases with increasing alloying content.

Transition-state optimization by the free energy gradient method: Application to aqueous-phase Menshutkin reaction between ammonia and methyl chloride

NASA Astrophysics Data System (ADS)

Hirao, Hajime; Nagae, Yukihiko; Nagaoka, Masataka

2001-11-01

The transition state (TS) for the Menshutkin reaction H 3N+CH 3Cl→H 3NCH 3++Cl - in aqueous solution was located on the free energy surface (FES) by the free energy gradient (FEG) method. The solute-solvent system was described by a hybrid quantum mechanical and molecular mechanical (QM/MM) method. The reaction path in water was found to deviate largely from that in the gas phase. It was concluded that, in such a reaction including charge separation, TS structure optimization on an FES is inevitable for obtaining valid information about a TS in solution.

A service brokering and recommendation mechanism for better selecting cloud services.

PubMed

Gui, Zhipeng; Yang, Chaowei; Xia, Jizhe; Huang, Qunying; Liu, Kai; Li, Zhenlong; Yu, Manzhu; Sun, Min; Zhou, Nanyin; Jin, Baoxuan

2014-01-01

Cloud computing is becoming the new generation computing infrastructure, and many cloud vendors provide different types of cloud services. How to choose the best cloud services for specific applications is very challenging. Addressing this challenge requires balancing multiple factors, such as business demands, technologies, policies and preferences in addition to the computing requirements. This paper recommends a mechanism for selecting the best public cloud service at the levels of Infrastructure as a Service (IaaS) and Platform as a Service (PaaS). A systematic framework and associated workflow include cloud service filtration, solution generation, evaluation, and selection of public cloud services. Specifically, we propose the following: a hierarchical information model for integrating heterogeneous cloud information from different providers and a corresponding cloud information collecting mechanism; a cloud service classification model for categorizing and filtering cloud services and an application requirement schema for providing rules for creating application-specific configuration solutions; and a preference-aware solution evaluation mode for evaluating and recommending solutions according to the preferences of application providers. To test the proposed framework and methodologies, a cloud service advisory tool prototype was developed after which relevant experiments were conducted. The results show that the proposed system collects/updates/records the cloud information from multiple mainstream public cloud services in real-time, generates feasible cloud configuration solutions according to user specifications and acceptable cost predication, assesses solutions from multiple aspects (e.g., computing capability, potential cost and Service Level Agreement, SLA) and offers rational recommendations based on user preferences and practical cloud provisioning; and visually presents and compares solutions through an interactive web Graphical User Interface (GUI).

Focal mechanisms of recent earthquakes in the Southern Korean Peninsula

NASA Astrophysics Data System (ADS)

Park, Jong-Chan; Kim, Woohan; Chung, Tae Woong; Baag, Chang-Eob; Ree, Jin-Han

2007-06-01

We evaluate the stress field in and around the southern Korean Peninsula with focal mechanism solutions, using the data collected from 71 earthquakes (ML = 1.9-5.2) between 1999 and 2004. For this, the hypocentres were relocated and well-constrained fault plane solutions were obtained from the data set of 1270 clear P-wave polarities and 46 SH/P amplitude ratios. The focal mechanism solutions indicate that the prevailing faulting types in South Korea are strike-slip-dominant-oblique-slip faultings with minor reverse-slip component. The maximum principal stresses (σ1) estimated from fault-slip inversion analysis of the focal mechanism solutions show a similar orientation with E-W trend (269° -275°) and low-angle plunge (10° -25°) for all tectonic provinces in South Korea, consistent with the E-W trending maximum horizontal stress (σHmax) of the Amurian microplate reported from in situ stress measurements and earthquake focal mechanisms. The directions of the intermediate (σ2) and minimum (σ3) principal stresses of the Gyeongsang Basin are, however, about 90 deg off from those of the other tectonic provinces on a common σ2-σ3 plane, suggesting a permutation of σ2 and σ3. Our results incorporated with those from the kinematic studies of the Quaternary faults imply that NNW- to NE-striking faults (dextral strike-slip or oblique-slip with a reverse-slip component) are highly likely to generate earthquakes in South Korea.

Needle-like instruments for steering through solid organs: A review of the scientific and patent literature.

PubMed

Scali, Marta; Pusch, Tim P; Breedveld, Paul; Dodou, Dimitra

2017-03-01

High accuracy and precision in reaching target locations inside the human body is necessary for the success of percutaneous procedures, such as tissue sample removal (biopsy), brachytherapy, and localized drug delivery. Flexible steerable needles may allow the surgeon to reach targets deep inside solid organs while avoiding sensitive structures (e.g. blood vessels). This article provides a systematic classification of possible mechanical solutions for three-dimensional steering through solid organs. A scientific and patent literature search of steerable instrument designs was conducted using Scopus and Web of Science Derwent Innovations Index patent database, respectively. First, we distinguished between mechanisms in which deflection is induced by the pre-defined shape of the instrument versus mechanisms in which an actuator changes the deflection angle of the instrument on demand. Second, we distinguished between mechanisms deflecting in one versus two planes. The combination of deflection method and number of deflection planes led to eight logically derived mechanical solutions for three-dimensional steering, of which one was dismissed because it was considered meaningless. Next, we classified the instrument designs retrieved from the scientific and patent literature into the identified solutions. We found papers and patents describing instrument designs for six of the seven solutions. We did not find papers or patents describing instruments that steer in one-plane on-demand via an actuator and in a perpendicular plane with a pre-defined deflection angle via a bevel tip or a pre-curved configuration.

Classical Electrodynamics: Lecture notes

NASA Astrophysics Data System (ADS)

Likharev, Konstantin K.

2018-06-01

Essential Advanced Physics is a series comprising four parts: Classical Mechanics, Classical Electrodynamics, Quantum Mechanics and Statistical Mechanics. Each part consists of two volumes, Lecture notes and Problems with solutions, further supplemented by an additional collection of test problems and solutions available to qualifying university instructors. This volume, Classical Electrodynamics: Lecture notes is intended to be the basis for a two-semester graduate-level course on electricity and magnetism, including not only the interaction and dynamics charged point particles, but also properties of dielectric, conducting, and magnetic media. The course also covers special relativity, including its kinematics and particle-dynamics aspects, and electromagnetic radiation by relativistic particles.

Hydrogen-bonding and the sweet taste mechanism

NASA Astrophysics Data System (ADS)

Mathlouthi, M.; Portmann, M. O.

1990-09-01

The tripartite glucophores (AH-B,γ) of some natural (sugars) and artificial (Aspartame, Acesulfame, Saccharin, NHDHC and Trichlorogalactosucrose) sweeteners are proposed. These propositions are based on the molecular structure and infrared spectra of the studied molecules. The role of water in the sweet taste mechanism of small carbohydrates and artificial sweeteners was derived from the Raman spectra of their aqueous solutions. Comparison of the intensities and frequencies of the calculated components of the experimental Raman band of water on the one hand and of aqueous solutions of sweeteners on the other permitted interpretation of the role of water in the sweetness mechanism.

Solutions to horava gravity.

PubMed

Lü, H; Mei, Jianwei; Pope, C N

2009-08-28

Recently Horava proposed a nonrelativistic renormalizable theory of gravitation, which reduces to Einstein's general relativity at large distances, and that may provide a candidate for a UV completion of Einstein's theory. In this Letter, we derive the full set of equations of motion, and then we obtain spherically symmetric solutions and discuss their properties. We also obtain solutions for the Friedmann-Lemaître-Robertson-Walker cosmological metric.

A Comparative Finite-Element Analysis of Bone Failure and Load Transfer of Osseointegrated Prostheses Fixations

PubMed Central

Tomaszewski, P. K.; Verdonschot, N.; Bulstra, S. K.

2010-01-01

An alternative solution to conventional stump–socket prosthetic limb attachment is offered by direct skeletal fixation. This study aimed to assess two percutaneous trans-femoral implants, the OPRA system (Integrum AB, Göteborg, Sweden), and the ISP Endo/Exo prosthesis (ESKA Implants AG, Lübeck, Germany) on bone failure and stem–bone interface mechanics both early post-operative (before bony ingrowth) and after full bone ingrowth. Moreover, mechanical consequences of implantation of those implants in terms of changed loading pattern within the bone and potential consequences on long-term bone remodeling were studied using finite-element models that represent the intact femur and implants fitted in amputated femora. Two experimentally measured loads from the normal walking cycle were applied. The analyses revealed that implantation of percutaneous prostheses had considerable effects on stress and strain energy density levels in bone. This was not only caused by the implant itself, but also by changed loading conditions in the amputated leg. The ISP design promoted slightly more physiological strain energy distribution (favoring long-term bone maintenance), but the OPRA design generated lower bone stresses (reducing bone fracture risk). The safety factor against mechanical failure of the two percutaneous designs was relatively low, which could be improved by design optimization of the implants. PMID:20309731

A consistent spatial differencing scheme for the transonic full-potential equation in three dimensions

NASA Technical Reports Server (NTRS)

Thomas, S. D.; Holst, T. L.

1985-01-01

A full-potential steady transonic wing flow solver has been modified so that freestream density and residual are captured in regions of constant velocity. This numerically precise freestream consistency is obtained by slightly altering the differencing scheme without affecting the implicit solution algorithm. The changes chiefly affect the fifteen metrics per grid point, which are computed once and stored. With this new method, the outer boundary condition is captured accurately, and the smoothness of the solution is especially improved near regions of grid discontinuity.

Easy solid-phase synthesis of pH-insensitive heterogeneous CNTs/FeS Fenton-like catalyst for the removal of antibiotics from aqueous solution.

PubMed

Ma, Jie; Yang, Mingxuan; Yu, Fei; Chen, Junhong

2015-04-15

We report a facile solid method to synthesize efficient carbon-based Fenton-like catalyst (CNTs/FeS) using as-prepared carbon nanotubes (APCNTs), which makes full use of the iron nanoparticles in APCNTs without needless purification. Furthermore, the CNTs/FeS was characterized by transmission electron microscopy (TEM), X-ray diffraction (XRD), thermogravimetric (TG) and other analysis techniques, and then the CNTs/FeS was used as a Fenton-like catalyst for removing ciprofloxacin from aqueous solution. Response Surface Methodology (RSM) was applied to find the effect of the reaction parameter and the optimum operating condition. Results shows the catalytic reaction had better suitability than previous studies in a wide range of pH values (pH 3-8) and the Fenton-like catalyst CNTs/FeS exhibits good catalytic activity for removing of antibiotic, which be attributed to the synergistic effect of adsorption-advanced oxidation and significantly improves efficiency of advanced oxidation. More importantly, the CNTs/FeS catalyst exhibit good regeneration performance and retains a high catalytic capacity (>75%) even after four reaction cycles. The catalytic mechanism were also studied further, the removal mechanism of ciprofloxacin by a CNTs/FeS heterogeneous Fenton-like process primarily involves three removal pathways occurring simultaneously: (a) adsorption removal by CNTs, (b) Fenton-like degradation catalyzed by FeS, (c) catalytic degradation by CNTs catalyst. And these actions also have synergistic effects for ciprofloxacin removal. Copyright © 2014 Elsevier Inc. All rights reserved.

Development of a test method for protective gloves against nanoparticles in conditions simulating occupational use

NASA Astrophysics Data System (ADS)

Dolez, Patricia; Vinches, Ludwig; Wilkinson, Kevin; Plamondon, Philippe; Vu-Khanh, Toan

2011-07-01

Nanoparticle manufacture and use are in full expansion. The associated risks of occupational exposure raise large concerns due to their potential toxicity. Even if they stand as a last resort in the traditional occupational Health & Safety (H&S) risk management strategy, personal protective equipment (PPE) against nanoparticles are an absolute need in the context of precautionary principle advocated by H&S organizations worldwide. However no standard test method is currently available for evaluating the efficiency of PPE against nanoparticles, in particular in the case of gloves. A project is thus underway to develop a test method for measuring nanoparticle penetration through protective gloves in conditions simulating glove-nanoparticle occupational interaction. The test setup includes an exposure and a sampling chamber separated by a circular glove sample. A system of cylinders is used to deform the sample while it is exposed to nanoparticles. The whole system is enclosed in a glove box to ensure the operator safety during assembly, dismounting and clean-up operations as well as during the tests. Appropriate nanoparticle detection techniques were also identified. Results are reported here for commercial 15nm TiO2 nanoparticles - powder and colloidal solutions in 1,2-propanediol, ethylene glycol and water - and four types of protective gloves: disposable nitrile and latex as well as unsupported neoprene and butyl rubber gloves. They show that mechanical deformations and contact with colloidal solution liquid carriers may affect glove materials. Preliminary results obtained with TiO2 powder indicate a possible penetration of nanoparticles through gloves following mechanical deformations.

DNA migration mechanism analyses for applications in capillary and microchip electrophoresis

PubMed Central

Forster, Ryan E.; Hert, Daniel G.; Chiesl, Thomas N.; Fredlake, Christopher P.; Barron, Annelise E.

2009-01-01

In 2009, electrophoretically driven DNA separations in slab gels and capillaries have the sepia tones of an old-fashioned technology in the eyes of many, even while they remain ubiquitously used, fill a unique niche, and arguably have yet to reach their full potential. For comic relief, what is old becomes new again: agarose slab gel separations are used to prepare DNA samples for “next-gen” sequencing platforms (e.g., the Illumina and 454 machines)—dsDNA molecules within a certain size range are “cut out” of a gel and recovered for subsequent “massively parallel” pyrosequencing. In this review, we give a Barron lab perspective on how our comprehension of DNA migration mechanisms in electrophoresis has evolved, since the first reports of DNA separations by CE (∼1989) until now, 20 years later. Fused silica capillaries, and borosilicate glass and plastic microchips, quietly offer increasing capacities for fast (and even “ultra-fast”), efficient DNA separations. While the channel-by-channel scaling of both old and new electrophoresis platforms provides key flexibility, it requires each unique DNA sample to be prepared in its own micro- or nanovolume. This Achille's heel of electrophoresis technologies left an opening through which pooled-sample, next-gen DNA sequencing technologies rushed. We shall see, over time, whether sharpening understanding of transitions in DNA migration modes in crosslinked gels, nanogel solutions, and uncrosslinked polymer solutions will allow electrophoretic DNA analysis technologies to flower again. Microchannel electrophoresis, after a quiet period of metamorphosis, may emerge sleeker and more powerful, to claim its own important niche applications. PMID:19582705

The 31st Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

Foster, C. L. (Compiler); Boesiger, E. A. (Compiler)

1997-01-01

The proceedings of the 31st Aerospace Mechanisms Symposium are reported. Topics covered include: robotics, deployment mechanisms, bearings, actuators, scanners, boom and antenna release, and test equipment. A major focus is the reporting of problems and solutions associated with the development and flight certification of new mechanisms.

Dynamics of Axially Symmetric Perturbed Hamiltonians in 1:1:1 Resonance

NASA Astrophysics Data System (ADS)

Carrasco, D.; Palacián, J. F.; Vidal, C.; Vidarte, J.; Yanguas, P.

2018-03-01

We study the dynamics of a family of perturbed three-degree-of-freedom Hamiltonian systems which are in 1:1:1 resonance. The perturbation consists of axially symmetric cubic and quartic arbitrary polynomials. Our analysis is performed by normalisation, reduction and KAM techniques. Firstly, the system is reduced by the axial symmetry, and then, periodic solutions and KAM 3-tori of the full system are determined from the relative equilibria. Next, the oscillator symmetry is extended by normalisation up to terms of degree 4 in rectangular coordinates; after truncation of higher orders and reduction to the orbit space, some relative equilibria are established and periodic solutions and KAM 3-tori of the original system are obtained. As a third step, the reduction in the two symmetries leads to a one-degree-of-freedom system that is completely analysed in the twice reduced space. All the relative equilibria together with the stability and parametric bifurcations are determined. Moreover, the invariant 2-tori (related to the critical points of the twice reduced space), some periodic solutions and the KAM 3-tori, all corresponding to the full system, are established. Additionally, the bifurcations of equilibria occurring in the twice reduced space are reconstructed as quasi-periodic bifurcations involving 2-tori and periodic solutions of the full system.

A new modal-based approach for modelling the bump foil structure in the simultaneous solution of foil-air bearing rotor dynamic problems

NASA Astrophysics Data System (ADS)

Bin Hassan, M. F.; Bonello, P.

2017-05-01

Recently-proposed techniques for the simultaneous solution of foil-air bearing (FAB) rotor dynamic problems have been limited to a simple bump foil model in which the individual bumps were modelled as independent spring-damper (ISD) subsystems. The present paper addresses this limitation by introducing a modal model of the bump foil structure into the simultaneous solution scheme. The dynamics of the corrugated bump foil structure are first studied using the finite element (FE) technique. This study is experimentally validated using a purpose-made corrugated foil structure. Based on the findings of this study, it is proposed that the dynamics of the full foil structure, including bump interaction and foil inertia, can be represented by a modal model comprising a limited number of modes. This full foil structure modal model (FFSMM) is then adapted into the rotordynamic FAB problem solution scheme, instead of the ISD model. Preliminary results using the FFSMM under static and unbalance excitation conditions are proven to be reliable by comparison against the corresponding ISD foil model results and by cross-correlating different methods for computing the deflection of the full foil structure. The rotor-bearing model is also validated against experimental and theoretical results in the literature.

Coupled jump rotational dynamics in aqueous nitrate solutions.

PubMed

Banerjee, Puja; Yashonath, Subramanian; Bagchi, Biman

2016-12-21

A nitrate ion (NO 3 - ) with its trigonal planar geometry and charges distributed among nitrogen and oxygen atoms can couple to the extensive hydrogen bond network of water to give rise to unique dynamical characteristics. We carry out detailed atomistic simulations and theoretical analyses to investigate these aspects and report certain interesting findings. We find that the nitrate ions in aqueous potassium nitrate solution exhibit large amplitude rotational jump motions that are coupled to the hydrogen bond rearrangement dynamics of the surrounding water molecules. The jump motion of nitrate ions bears certain similarities to the Laage-Hynes mechanism of rotational jump motions of tagged water molecules in neat liquid water. We perform a detailed atomic-level investigation of hydrogen bond rearrangement dynamics of water in aqueous KNO 3 solution to unearth two distinct mechanisms of hydrogen bond exchange that are instrumental to promote these jump motions of nitrate ions. As observed in an earlier study by Xie et al., in the first mechanism, after breaking a hydrogen bond with nitrate ion, water forms a new hydrogen bond with a water molecule, whereas the second mechanism involves just a switching of hydrogen bond between the two oxygen atoms of the same nitrate ion (W. J. Xie et al., J. Chem. Phys. 143, 224504 (2015)). The magnitude as well as nature of the reorientational jump of nitrate ion for the two mechanisms is different. In the first mechanism, nitrate ion predominantly undergoes out-of-plane rotation, while in the second mechanism, in-plane reorientation of NO 3 - is favourable. These have been deduced by computing the torque on the nitrate ion during the hydrogen bond switching event. We have defined and computed the time correlation function for coupled reorientational jump of nitrate and water and obtained the associated relaxation time which is also different for the two mechanisms. These results provide insight into the relation between the coupled reorientational jump dynamics of solute and solvent molecules.

Conducting polymer actuators: From basic concepts to proprioceptive systems

NASA Astrophysics Data System (ADS)

Martinez Gil, Jose Gabriel

Designers and engineers have been dreaming for decades of motors sensing, by themselves, working and surrounding conditions, as biological muscles do originating proprioception. Here bilayer full polymeric artificial muscles were checked up to very high cathodic potential limits (-2.5 V) in aqueous solution by cyclic voltammetry. The electrochemical driven exchange of ions from the conducting polymer film, and the concomitant Faradaic bending movement of the muscle, takes place in the full studied potential range. The presence of trapped counterion after deep reduction was corroborated by EDX determinations giving quite high electronic conductivity to the device. The large bending movement was used as a tool to quantify the amount of water exchanged per reaction unit (exchanged electron or ion). The potential evolutions of self-supported films of conducting polymers or conducting polymers (polypyrrole, polyaniline) coating different microfibers, during its oxidation/reduction senses working mechanical, thermal, chemical or electrical variables. The evolution of the muscle potential from electrochemical artificial muscles based on electroactive materials such as intrinsically conducting polymers and driven by constant currents senses, while working, any variation of the mechanical (trailed mass, obstacles, pressure, strain or stress), thermal or chemical conditions of work. One physically uniform artificial muscle includes one electrochemical motor and several sensors working simultaneously under the same driving reaction. Actuating (current and charge) and sensing (potential and energy) magnitudes are present, simultaneously, in the only two connecting wires and can be read by the computer at any time. From basic polymeric, mechanical and electrochemical principles a physicochemical equation describing artificial proprioception has been developed. It includes and describes, simultaneously, the evolution of the muscle potential during actuation as a function of the motor characteristics (rate and sense of the movement, relative position, and required energy) and the working variables (temperature, electrolyte concentration, mechanical conditions and driving current). By changing working conditions experimental results overlap theoretical predictions. The ensemble computer-generator-muscle-theoretical equation constitutes and describes artificial mechanical, thermal and chemical proprioception of the system. Proprioceptive tools and most intelligent zoomorphic or anthropomorphic soft robots can be envisaged.

The mechanics of delamination in fiber-reinforced composite materials. II - The delamination behavior and fracture mechanics parameters

NASA Technical Reports Server (NTRS)

Wang, S. S.; Choi, I.

1983-01-01

Based on theories of laminate anisotropic elasticity and interlaminar fracture, the complete solution structure associated with a composite delamination is determined. Fracture mechanics parameters characterizing the interlaminar crack behavior are defined from asymptotic stress solutions for delaminations with different crack-tip deformation configurations. A numerical method employing singular finite elements is developed to study delaminations in fiber composites with any arbitrary combinations of lamination, material, geometric, and crack variables. The special finite elements include the exact delamination stress singularity in its formulation. The method is shown to be computationally accurate and efficient, and operationally simple. To illustrate the basic nature of composite delamination, solutions are shown for edge-delaminated (0/-0/-0/0) and (+ or - 0/+ or - 0/90/90 deg) graphite-epoxy systems under uniform axial extension. Three-dimensional crack-tip stress intensity factors, associated energy release rates, and delamination crack-closure are determined for each individual case. The basic mechanics and mechanisms of composite delamination are studied, and fundamental characteristics unique to recently proposed tests for interlaminar fracture toughness of fiber composite laminates are examined. Previously announced in STAR as N84-13222

Shale Failure Mechanics and Intervention Measures in Underground Coal Mines: Results From 50 Years of Ground Control Safety Research

PubMed Central

2015-01-01

Ground control research in underground coal mines has been ongoing for over 50 years. One of the most problematic issues in underground coal mines is roof failures associated with weak shale. This paper will present a historical narrative on the research the National Institute for Occupational Safety and Health has conducted in relation to rock mechanics and shale. This paper begins by first discussing how shale is classified in relation to coal mining. Characterizing and planning for weak roof sequences is an important step in developing an engineering solution to prevent roof failures. Next, the failure mechanics associated with the weak characteristics of shale will be discussed. Understanding these failure mechanics also aids in applying the correct engineering solutions. The various solutions that have been implemented in the underground coal mining industry to control the different modes of failure will be summarized. Finally, a discussion on current and future research relating to rock mechanics and shale is presented. The overall goal of the paper is to share the collective ground control experience of controlling roof structures dominated by shale rock in underground coal mining. PMID:26549926

Shale Failure Mechanics and Intervention Measures in Underground Coal Mines: Results From 50 Years of Ground Control Safety Research.

PubMed

Murphy, M M

2016-02-01

Ground control research in underground coal mines has been ongoing for over 50 years. One of the most problematic issues in underground coal mines is roof failures associated with weak shale. This paper will present a historical narrative on the research the National Institute for Occupational Safety and Health has conducted in relation to rock mechanics and shale. This paper begins by first discussing how shale is classified in relation to coal mining. Characterizing and planning for weak roof sequences is an important step in developing an engineering solution to prevent roof failures. Next, the failure mechanics associated with the weak characteristics of shale will be discussed. Understanding these failure mechanics also aids in applying the correct engineering solutions. The various solutions that have been implemented in the underground coal mining industry to control the different modes of failure will be summarized. Finally, a discussion on current and future research relating to rock mechanics and shale is presented. The overall goal of the paper is to share the collective ground control experience of controlling roof structures dominated by shale rock in underground coal mining.

Shale Failure Mechanics and Intervention Measures in Underground Coal Mines: Results From 50 Years of Ground Control Safety Research

NASA Astrophysics Data System (ADS)

Murphy, M. M.

2016-02-01

Ground control research in underground coal mines has been ongoing for over 50 years. One of the most problematic issues in underground coal mines is roof failures associated with weak shale. This paper will present a historical narrative on the research the National Institute for Occupational Safety and Health has conducted in relation to rock mechanics and shale. This paper begins by first discussing how shale is classified in relation to coal mining. Characterizing and planning for weak roof sequences is an important step in developing an engineering solution to prevent roof failures. Next, the failure mechanics associated with the weak characteristics of shale will be discussed. Understanding these failure mechanics also aids in applying the correct engineering solutions. The various solutions that have been implemented in the underground coal mining industry to control the different modes of failure will be summarized. Finally, a discussion on current and future research relating to rock mechanics and shale is presented. The overall goal of the paper is to share the collective ground control experience of controlling roof structures dominated by shale rock in underground coal mining.

On the Full-Discrete Extended Generalised q-Difference Toda System

NASA Astrophysics Data System (ADS)

Li, Chuanzhong; Meng, Anni

2017-08-01

In this paper, we construct a full-discrete integrable difference equation which is a full-discretisation of the generalised q-Toda equation. Meanwhile its soliton solutions are constructed to show its integrable property. Further the Lax pairs of an extended generalised full-discrete q-Toda hierarchy are also constructed. To show the integrability, the bi-Hamiltonian structure and tau symmetry of the extended full-discrete generalised q-Toda hierarchy are given.

Node Scheduling Strategies for Achieving Full-View Area Coverage in Camera Sensor Networks.

PubMed

Wu, Peng-Fei; Xiao, Fu; Sha, Chao; Huang, Hai-Ping; Wang, Ru-Chuan; Xiong, Nai-Xue

2017-06-06

Unlike conventional scalar sensors, camera sensors at different positions can capture a variety of views of an object. Based on this intrinsic property, a novel model called full-view coverage was proposed. We study the problem that how to select the minimum number of sensors to guarantee the full-view coverage for the given region of interest (ROI). To tackle this issue, we derive the constraint condition of the sensor positions for full-view neighborhood coverage with the minimum number of nodes around the point. Next, we prove that the full-view area coverage can be approximately guaranteed, as long as the regular hexagons decided by the virtual grid are seamlessly stitched. Then we present two solutions for camera sensor networks in two different deployment strategies. By computing the theoretically optimal length of the virtual grids, we put forward the deployment pattern algorithm (DPA) in the deterministic implementation. To reduce the redundancy in random deployment, we come up with a local neighboring-optimal selection algorithm (LNSA) for achieving the full-view coverage. Finally, extensive simulation results show the feasibility of our proposed solutions.

Node Scheduling Strategies for Achieving Full-View Area Coverage in Camera Sensor Networks

PubMed Central

Wu, Peng-Fei; Xiao, Fu; Sha, Chao; Huang, Hai-Ping; Wang, Ru-Chuan; Xiong, Nai-Xue

2017-01-01

Unlike conventional scalar sensors, camera sensors at different positions can capture a variety of views of an object. Based on this intrinsic property, a novel model called full-view coverage was proposed. We study the problem that how to select the minimum number of sensors to guarantee the full-view coverage for the given region of interest (ROI). To tackle this issue, we derive the constraint condition of the sensor positions for full-view neighborhood coverage with the minimum number of nodes around the point. Next, we prove that the full-view area coverage can be approximately guaranteed, as long as the regular hexagons decided by the virtual grid are seamlessly stitched. Then we present two solutions for camera sensor networks in two different deployment strategies. By computing the theoretically optimal length of the virtual grids, we put forward the deployment pattern algorithm (DPA) in the deterministic implementation. To reduce the redundancy in random deployment, we come up with a local neighboring-optimal selection algorithm (LNSA) for achieving the full-view coverage. Finally, extensive simulation results show the feasibility of our proposed solutions. PMID:28587304

Macroscopic experimental and modeling evaluation of selenite and selenate adsorption mechanisms on gibbsite

USDA-ARS?s Scientific Manuscript database

Selenite Se(IV) and selenate Se(VI) adsorption behavior was investigated on gibbsite as a function of solution pH and solution ionic strength. Adsorption of both Se redox states decreased with increasing solution pH. Electrophoretic mobility measurements showed downward shifts in point of zero cha...

Intuitive Understanding of Solutions of Partially Differential Equations

ERIC Educational Resources Information Center

Kobayashi, Y.

2008-01-01

This article uses diagrams that help the observer see how solutions of the wave equation and heat conduction equation are obtained. The analytical approach cannot necessarily show the mechanisms of the key to the solution without transforming the differential equation into a more convenient form by separation of variables. The visual clues based…

Effect of C content on the mechanical properties of solution treated as-cast ASTM F-75 alloys.

PubMed

Herrera, M; Espinoza, A; Méndez, J; Castro, M; López, J; Rendón, J

2005-07-01

The mechanical properties of solution treated ASTM F-75 alloys with various carbon contents have been studied. Alloys cast under the same conditions were subjected to solution treatment for several periods and then their tensile properties were evaluated. In the as-cast conditions, the alloys exhibited higher strength values with increasing carbon content whereas their ductility was not significantly affected. For the solution treated alloys, the variation of the strength was characterized by a progressive increase for short treatment times until a maximum value was achieved, which was followed by a diminution in this property for longer treatment times. This behavior was more accentuated for the case of the alloys with medium carbon contents, which also exhibited the highest values of strength. Furthermore, the alloy's ductility was enhanced progressively with increasing solution treatment time. This improvement in ductility was significantly higher for the medium carbon alloys compared with the rest of the studied alloys. Thus, high and low carbon contents in solution treated ASTM F-75 alloys did not produced sufficiently high tensile properties.

Kinematics of an in-parallel actuated manipulator based on the Stewart platform mechanism

NASA Technical Reports Server (NTRS)

Williams, Robert L., II

1992-01-01

This paper presents kinematic equations and solutions for an in-parallel actuated robotic mechanism based on Stewart's platform. These equations are required for inverse position and resolved rate (inverse velocity) platform control. NASA LaRC has a Vehicle Emulator System (VES) platform designed by MIT which is based on Stewart's platform. The inverse position solution is straight-forward and computationally inexpensive. Given the desired position and orientation of the moving platform with respect to the base, the lengths of the prismatic leg actuators are calculated. The forward position solution is more complicated and theoretically has 16 solutions. The position and orientation of the moving platform with respect to the base is calculated given the leg actuator lengths. Two methods are pursued in this paper to solve this problem. The resolved rate (inverse velocity) solution is derived. Given the desired Cartesian velocity of the end-effector, the required leg actuator rates are calculated. The Newton-Raphson Jacobian matrix resulting from the second forward position kinematics solution is a modified inverse Jacobian matrix. Examples and simulations are given for the VES.

Evaluation of the mechanical properties and surface topography of as-received, immersed and as-retrieved orthodontic archwires

PubMed Central

POP, SILVIA IZABELLA; DUDESCU, MIRCEA; MERIE, VIOLETA VALENTINA; PACURAR, MARIANA; BRATU, CRISTINA DANA

2017-01-01

Background and aims This experimental study mainly aims at comparing the most important mechanical properties of the new orthodontic archwires, those immersed in fluorinated solution, the as-retrieved ones and the intra-oral used ones. Methods A total of 270 arch wires were tested, using tensile testing and three-point bending tests. The tested archwires were made of Stainless Steel, Nickel Titanium, Beta-Titanium and physiognomic covered Nickel Titanium. The tested archwires were subjected to three types of treatments: immersion into fluorinated solution, immersion into carbonated drinks and intra-oral use. Results The immersion caused variations of the activation and deactivation forces of all arch wires. The most affected arch wires, in terms of bending characteristics, were the intra-oral used ones. Conclusions The alteration of mechanical properties of the orthodontic arch wires by their immersion into fluorinated solutions and soft drinks could not be statistically demonstrated. PMID:28781528

Nanofibers made of globular proteins.

PubMed

Dror, Yael; Ziv, Tamar; Makarov, Vadim; Wolf, Hila; Admon, Arie; Zussman, Eyal

2008-10-01

Strong nanofibers composed entirely of a model globular protein, namely, bovine serum albumin (BSA), were produced by electrospinning directly from a BSA solution without the use of chemical cross-linkers. Control of the spinnability and the mechanical properties of the produced nanofibers was achieved by manipulating the protein conformation, protein aggregation, and intra/intermolecular disulfide bonds exchange. In this manner, a low-viscosity globular protein solution could be modified into a polymer-like spinnable solution and easily spun into fibers whose mechanical properties were as good as those of natural fibers made of fibrous protein. We demonstrate here that newly formed disulfide bonds (intra/intermolecular) have a dominant role in both the formation of the nanofibers and in providing them with superior mechanical properties. Our approach to engineer proteins into biocompatible fibrous structures may be used in a wide range of biomedical applications such as suturing, wound dressing, and wound closure.

Illuminating the Potential of Thin-Film Photovoltaics

NASA Astrophysics Data System (ADS)

Katahara, John K.

Widespread adoption of photovoltaics (PV) as an alternative electricity source will be predicated upon improvements in price performance compared to traditional power sources. Solution processing of thin-film PV is one promising way to reduce the capital expenditure (CAPEX) of manufacturing solar cells. However, it is imperative that a shift to solution processing does not come at the expense of device performance. One particularly problematic parameter for thin-film PV has historically been the open-circuit voltage (VOC ). As such, there is a pressing need for characterization tools that allow us to quickly and accurately evaluate the potential performance of solution-processed PV absorber layers. This work describes recent progress in developing photoluminescence (PL) techniques for probing optoelectronic quality in semiconductors. We present a generalized model of absorption that encompasses ideal direct-gap semiconductor absorption and various band tail models. This powerful absorption model is used to fit absolute intensity PL data and extract quasi-Fermi level splitting (maximum attainable VOC) for a variety of PV absorber technologies. This technique obviates the need for full device fabrication to get feedback on optoelectronic quality of PV absorber layers and has expedited materials exploration. We then use this absorption model to evaluate the thermodynamic losses due to different band tail cases and estimate tail losses in Cu 2ZnSn(S,Se)4 (CZTSSe). The effect of sub-bandgap absorption on PL quantum yield (PLQY) and voltage is elucidated, and new analysis techniques for extracting VOC from PLQY are validated that reduce computation time and provide us even faster feedback on material quality. We then use PL imaging to develop a mechanism describing the degradation of solution-processed CH3NH3PbI3 films under applied bias and illumination.

An enhanced artificial bee colony algorithm (EABC) for solving dispatching of hydro-thermal system (DHTS) problem

PubMed Central

Yu, Yi; Hu, Binqi; Liu, Xinglong

2018-01-01

The dispatching of hydro-thermal system is a nonlinear programming problem with multiple constraints and high dimensions and the solution techniques of the model have been a hotspot in research. Based on the advantage of that the artificial bee colony algorithm (ABC) can efficiently solve the high-dimensional problem, an improved artificial bee colony algorithm has been proposed to solve DHTS problem in this paper. The improvements of the proposed algorithm include two aspects. On one hand, local search can be guided in efficiency by the information of the global optimal solution and its gradient in each generation. The global optimal solution improves the search efficiency of the algorithm but loses diversity, while the gradient can weaken the loss of diversity caused by the global optimal solution. On the other hand, inspired by genetic algorithm, the nectar resource which has not been updated in limit generation is transformed to a new one by using selection, crossover and mutation, which can ensure individual diversity and make full use of prior information for improving the global search ability of the algorithm. The two improvements of ABC algorithm are proved to be effective via a classical numeral example at last. Among which the genetic operator for the promotion of the ABC algorithm’s performance is significant. The results are also compared with those of other state-of-the-art algorithms, the enhanced ABC algorithm has general advantages in minimum cost, average cost and maximum cost which shows its usability and effectiveness. The achievements in this paper provide a new method for solving the DHTS problems, and also offer a novel reference for the improvement of mechanism and the application of algorithms. PMID:29324743

Modeling the Inhomogeneous Response of Steady and Transient Flows of Entangled Micellar Solutions

NASA Astrophysics Data System (ADS)

McKinley, Gareth

2008-03-01

Surfactant molecules can self-assemble in solution into long flexible structures known as wormlike micelles. These structures entangle, forming a viscoelastic network similar to those in entangled polymer melts and solutions. However, in contrast to `inert' polymeric networks, wormlike micelles continuously break and reform leading to an additional relaxation mechanism and the name `living polymers'. Observations in both classes of entangled fluids have shown that steady and transient shearing flows of these solutions exhibit spatial inhomogeneities such as `shear-bands' at sufficiently large applied strains. In the present work, we investigate the dynamical response of a class of two-species elastic network models which can capture, in a self-consistent manner, the creation and destruction of elastically-active network segments, as well as diffusive coupling between the microstructural conformations and the local state of stress in regions with large spatial gradients of local deformation. These models incorporate a discrete version of the micellar breakage and reforming dynamics originally proposed by Cates and capture, at least qualitatively, non-affine tube deformation and chain disentanglement. The `flow curves' of stress and apparent shear rate resulting from an assumption of homogeneous deformation is non-monotonic and linear stability analysis shows that the region of non-monotonic response is unstable. Calculation of the full inhomogeneous flow field results in localized shear bands that grow linearly in extent across the gap as the apparent shear rate increases. Time-dependent calculations in step strain, large amplitude oscillatory shear (LAOS) and in start up of steady shear flow show that the velocity profile in the gap and the total stress measured at the bounding surfaces are coupled and evolve in a complex non-monotonic manner as the shear bands develop and propagate.

An enhanced artificial bee colony algorithm (EABC) for solving dispatching of hydro-thermal system (DHTS) problem.

PubMed

Yu, Yi; Wu, Yonggang; Hu, Binqi; Liu, Xinglong

2018-01-01

The dispatching of hydro-thermal system is a nonlinear programming problem with multiple constraints and high dimensions and the solution techniques of the model have been a hotspot in research. Based on the advantage of that the artificial bee colony algorithm (ABC) can efficiently solve the high-dimensional problem, an improved artificial bee colony algorithm has been proposed to solve DHTS problem in this paper. The improvements of the proposed algorithm include two aspects. On one hand, local search can be guided in efficiency by the information of the global optimal solution and its gradient in each generation. The global optimal solution improves the search efficiency of the algorithm but loses diversity, while the gradient can weaken the loss of diversity caused by the global optimal solution. On the other hand, inspired by genetic algorithm, the nectar resource which has not been updated in limit generation is transformed to a new one by using selection, crossover and mutation, which can ensure individual diversity and make full use of prior information for improving the global search ability of the algorithm. The two improvements of ABC algorithm are proved to be effective via a classical numeral example at last. Among which the genetic operator for the promotion of the ABC algorithm's performance is significant. The results are also compared with those of other state-of-the-art algorithms, the enhanced ABC algorithm has general advantages in minimum cost, average cost and maximum cost which shows its usability and effectiveness. The achievements in this paper provide a new method for solving the DHTS problems, and also offer a novel reference for the improvement of mechanism and the application of algorithms.

Modelling and mitigation of wheel squeal noise amplitude

NASA Astrophysics Data System (ADS)

Meehan, Paul A.; Liu, Xiaogang

2018-01-01

The prediction of vibration amplitude and sound pressure level of wheel squeal noise is investigated using a concise mathematical model that is verified with measurements from both a rolling contact two disk test rig and a field case study. The model is used to perform an energy-based analysis to determine a closed form solution to the steady state limit cycle amplitude of creep and vibration oscillations during squealing. The analytical solution compares well with a numerical solution using an experimentally tuned creep curve with full nonlinear shape. The predicted squeal sound level trend also compares well with that recorded at various crabbing velocities (proportional to angle of attack) for the test rig at different rolling speeds. In addition, further verification is performed against many field recordings of wheel squeal on a sharp curve of 300 m. A comparison with a simplified modified result from Rudd [1] is also provided and highlights the accuracy and advantages of the present efficient model. The analytical solution provides insight into why the sound pressure level of squeal noise increases with crabbing velocity (or angle of attack) as well as how the amplitude is affected by the critical squeal parameters including a detailed investigation of modal damping. Finally, the efficient model is used to perform a parametric investigation into means of achieving a 6 dB decrease in squeal noise. The results highlight the primary importance of crabbing velocity (and angle of attack) as well as the creep curve parameters that may be controlled using third body control (ie friction modifiers). The results concur with experimental and field observations and provide important theoretical insight into the useful mechanisms of mitigating wheel squeal and quantifying their relative merits.

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

Rai, R.N., E-mail: rn_rai@yahoo.co.in; Kant, Shiva; Reddi, R.S.B.

Urea is an attractive material for frequency conversion of high power lasers to UV (for wavelength down to 190 nm), but its usage is hindered due to its hygroscopic nature, though there is no alternative organic NLO crystal which could be transparent up to 190 nm. The hygroscopic character of urea has been modified by making the solid solution (UCNB) of urea (U) and p-chloronitrobenzene (CNB). The formation of the solid solution of CNB in U is explained on the basis of phase diagram, powder XRD, FTIR, elemental analysis and single crystal XRD studies. The solubility of U, CNB andmore » UCNB in ethanol solution is evaluated at different temperatures. Transparent single crystals of UCNB are grown from its saturated solution in ethanol. Optical properties e.g., second harmonic generation (SHG), refractive index and the band gap for UCNB crystal were measured and their values were compared with the parent compounds. Besides modification in hygroscopic nature, UCNB has also shown the higher SHG signal and mechanical hardness in comparison to urea crystal. - Highlights: • The hygroscopic character of urea was modified by making the solid solution • Solid solution formation is support by elemental, powder- and single crystal XRD • Crystal of solid solution has higher SHG signal and mechanical stability. • Refractive index and band gap of solid solution crystal have determined.« less

Pressure solution and microfracturing in primary oil migration, Upper Cretaceous Austin Chalk, Texas Gulf Coast

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

Chanchani, J.; Berg, R.R.; Lee, C.I.

1996-09-01

The Upper Cretaceous Austin Chalk is a well known source rock and fractured reservoir in the Gulf Coast. Production is mainly from tectonic fractures, and the mechanism by which oil migrated from the matrix into the fractures is poorly understood. Microfracturing due to oil generation offers a possible explanation for the mechanism of the primary migration of oil in the Austin Chalk. Petrographic study shows that the major components of the primary migration system are the solution seams and the associated microfractures. Pressure solution is manifest as centimeter to millimeter-scale solution seams and smaller microseams. The solution seams are compositesmore » formed by the superposition of the smaller microseams. A significant amount of organic matter was concentrated in the seams along with other insoluble residue. Swarms of horizontal microfractures, many of them filled with calcite and other residue, are associated with the seams. Vertical, tectonic fractures that constitute the reservoir porosity, intersect the solution seams. Pressure solution concentrated organic matter within the solution seams and oil was generated there. It is postulated that the accompanying increase in fluid volume raised the pore pressures and fractured the rock. The newly created microfractures were avenues for migration of fluids from the seams, perhaps by microfracture propagation.« less

Structural characterization of metal complexes in aqueous solutions: a XAS study of stannous fluoride

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

Alsina, Marco A.; Gaillard, Jean-François

The identity and structure of tin(ii)-fluoride complexes formed in aqueous solutions are determined by combining X-ray absorption spectroscopy, thermodynamic modeling and quantum mechanical calculations.

Microrheological Characterization of Collagen Systems: From Molecular Solutions to Fibrillar Gels

PubMed Central

Shayegan, Marjan; Forde, Nancy R.

2013-01-01

Collagen is the most abundant protein in the extracellular matrix (ECM), where its structural organization conveys mechanical information to cells. Using optical-tweezers-based microrheology, we investigated mechanical properties both of collagen molecules at a range of concentrations in acidic solution where fibrils cannot form and of gels of collagen fibrils formed at neutral pH, as well as the development of microscale mechanical heterogeneity during the self-assembly process. The frequency scaling of the complex shear modulus even at frequencies of ∼10 kHz was not able to resolve the flexibility of collagen molecules in acidic solution. In these solutions, molecular interactions cause significant transient elasticity, as we observed for 5 mg/ml solutions at frequencies above ∼200 Hz. We found the viscoelasticity of solutions of collagen molecules to be spatially homogeneous, in sharp contrast to the heterogeneity of self-assembled fibrillar collagen systems, whose elasticity varied by more than an order of magnitude and in power-law behavior at different locations within the sample. By probing changes in the complex shear modulus over 100-minute timescales as collagen self-assembled into fibrils, we conclude that microscale heterogeneity appears during early phases of fibrillar growth and continues to develop further during this growth phase. Experiments in which growing fibrils dislodge microspheres from an optical trap suggest that fibril growth is a force-generating process. These data contribute to understanding how heterogeneities develop during self-assembly, which in turn can help synthesis of new materials for cellular engineering. PMID:23936454

Permeation of protons, potassium ions, and small polar molecules through phospholipid bilayers as a function of membrane thickness.

PubMed Central

Paula, S; Volkov, A G; Van Hoek, A N; Haines, T H; Deamer, D W

1996-01-01

Two mechanisms have been proposed to account for solute permeation of lipid bilayers. Partitioning into the hydrophobic phase of the bilayer, followed by diffusion, is accepted by many for the permeation of water and other small neutral solutes, but transient pores have also been proposed to account for both water and ionic solute permeation. These two mechanisms make distinctively different predictions about the permeability coefficient as a function of bilayer thickness. Whereas the solubility-diffusion mechanism predicts only a modest variation related to bilayer thickness, the pore model predicts an exponential relationship. To test these models, we measured the permeability of phospholipid bilayers to protons, potassium ions, water, urea, and glycerol. Bilayers were prepared as liposomes, and thickness was varied systematically by using unsaturated lipids with chain lengths ranging from 14 to 24 carbon atoms. The permeability coefficient of water and neutral polar solutes displayed a modest dependence on bilayer thickness, with an approximately linear fivefold decrease as the carbon number varied from 14 to 24 atoms. In contrast, the permeability to protons and potassium ions decreased sharply by two orders of magnitude between 14 and 18 carbon atoms, and leveled off, when the chain length was further extended to 24 carbon atoms. The results for water and the neutral permeating solutes are best explained by the solubility-diffusion mechanism. The results for protons and potassium ions in shorter-chain lipids are consistent with the transient pore model, but better fit the theoretical line predicted by the solubility-diffusion model at longer chain lengths. PMID:8770210

Differential geometry-based solvation and electrolyte transport models for biomolecular modeling: a review

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

Wei, Guowei; Baker, Nathan A.

2016-11-11

This chapter reviews the differential geometry-based solvation and electrolyte transport for biomolecular solvation that have been developed over the past decade. A key component of these methods is the differential geometry of surfaces theory, as applied to the solvent-solute boundary. In these approaches, the solvent-solute boundary is determined by a variational principle that determines the major physical observables of interest, for example, biomolecular surface area, enclosed volume, electrostatic potential, ion density, electron density, etc. Recently, differential geometry theory has been used to define the surfaces that separate the microscopic (solute) domains for biomolecules from the macroscopic (solvent) domains. In thesemore » approaches, the microscopic domains are modeled with atomistic or quantum mechanical descriptions, while continuum mechanics models (including fluid mechanics, elastic mechanics, and continuum electrostatics) are applied to the macroscopic domains. This multiphysics description is integrated through an energy functional formalism and the resulting Euler-Lagrange equation is employed to derive a variety of governing partial differential equations for different solvation and transport processes; e.g., the Laplace-Beltrami equation for the solvent-solute interface, Poisson or Poisson-Boltzmann equations for electrostatic potentials, the Nernst-Planck equation for ion densities, and the Kohn-Sham equation for solute electron density. Extensive validation of these models has been carried out over hundreds of molecules, including proteins and ion channels, and the experimental data have been compared in terms of solvation energies, voltage-current curves, and density distributions. We also propose a new quantum model for electrolyte transport.« less

CSM solutions of rotating blade dynamics using integrating matrices

NASA Technical Reports Server (NTRS)

Lakin, William D.

1992-01-01

The dynamic behavior of flexible rotating beams continues to receive considerable research attention as it constitutes a fundamental problem in applied mechanics. Further, beams comprise parts of many rotating structures of engineering significance. A topic of particular interest at the present time involves the development of techniques for obtaining the behavior in both space and time of a rotor acted upon by a simple airload loading. Most current work on problems of this type use solution techniques based on normal modes. It is certainly true that normal modes cannot be disregarded, as knowledge of natural blade frequencies is always important. However, the present work has considered a computational structural mechanics (CSM) approach to rotor blade dynamics problems in which the physical properties of the rotor blade provide input for a direct numerical solution of the relevant boundary-and-initial-value problem. Analysis of the dynamics of a given rotor system may require solution of the governing equations over a long time interval corresponding to many revolutions of the loaded flexible blade. For this reason, most of the common techniques in computational mechanics, which treat the space-time behavior concurrently, cannot be applied to the rotor dynamics problem without a large expenditure of computational resources. By contrast, the integrating matrix technique of computational mechanics has the ability to consistently incorporate boundary conditions and 'remove' dependence on a space variable. For problems involving both space and time, this feature of the integrating matrix approach thus can generate a 'splitting' which forms the basis of an efficient CSM method for numerical solution of rotor dynamics problems.

Permeation of protons, potassium ions, and small polar molecules through phospholipid bilayers as a function of membrane thickness

NASA Technical Reports Server (NTRS)

Paula, S.; Volkov, A. G.; Van Hoek, A. N.; Haines, T. H.; Deamer, D. W.

1996-01-01

Two mechanisms have been proposed to account for solute permeation of lipid bilayers. Partitioning into the hydrophobic phase of the bilayer, followed by diffusion, is accepted by many for the permeation of water and other small neutral solutes, but transient pores have also been proposed to account for both water and ionic solute permeation. These two mechanisms make distinctively different predictions about the permeability coefficient as a function of bilayer thickness. Whereas the solubility-diffusion mechanism predicts only a modest variation related to bilayer thickness, the pore model predicts an exponential relationship. To test these models, we measured the permeability of phospholipid bilayers to protons, potassium ions, water, urea, and glycerol. Bilayers were prepared as liposomes, and thickness was varied systematically by using unsaturated lipids with chain lengths ranging from 14 to 24 carbon atoms. The permeability coefficient of water and neutral polar solutes displayed a modest dependence on bilayer thickness, with an approximately linear fivefold decrease as the carbon number varied from 14 to 24 atoms. In contrast, the permeability to protons and potassium ions decreased sharply by two orders of magnitude between 14 and 18 carbon atoms, and leveled off, when the chain length was further extended to 24 carbon atoms. The results for water and the neutral permeating solutes are best explained by the solubility-diffusion mechanism. The results for protons and potassium ions in shorter-chain lipids are consistent with the transient pore model, but better fit the theoretical line predicted by the solubility-diffusion model at longer chain lengths.

Avidin as a Model for Charge Driven Transport into Cartilage and Drug Delivery for treating Early Stage Post-traumatic Osteoarthritis

PubMed Central

Bajpayee, Ambika G.; Wong, Cliff R.; Bawendi, Moungi G.; Frank, Eliot H.; Grodzinsky, Alan J.

2013-01-01

Local drug delivery into cartilage remains a challenge due to its dense extracellular matrix of negatively charged proteoglycans enmeshed within a collagen fibril network. The high negative fixed charge density of cartilage offers the unique opportunity to utilize electrostatic interactions to augment transport, binding and retention of drug carriers. With the goal of developing particle-based drug delivery mechanisms for treating post-traumatic osteoarthritis, our objectives were, first, to determine the size range of a variety of solutes that could penetrate and diffuse through normal cartilage and enzymatically treated cartilage to mimic early stages of OA, and second, to investigate the effects of electrostatic interactions on particle partitioning, uptake and binding within cartilage using the highly positively charged protein, Avidin, as a model. Results showed that solutes having a hydrodynamic diameter ≤ 10 nm can penetrate into the full thickness of cartilage explants while larger sized solutes were trapped in the tissue’s superficial zone. Avidin had a 400-fold higher uptake than its neutral same-sized counterpart, NeutrAvidin, and >90% of the absorbed Avidin remained within cartilage explants for at least 15 days. We report reversible, weak binding (KD ~150 μM) of Avidin to intratissue sites in cartilage. The large effective binding site density (NT ~ 2920 μM) within cartilage matrix facilitates Avidin’s retention, making its structure suitable for particle based drug delivery into cartilage. PMID:24120044

Hybrid genetic algorithm with an adaptive penalty function for fitting multimodal experimental data: application to exchange-coupled non-Kramers binuclear iron active sites.

PubMed

Beaser, Eric; Schwartz, Jennifer K; Bell, Caleb B; Solomon, Edward I

2011-09-26

A Genetic Algorithm (GA) is a stochastic optimization technique based on the mechanisms of biological evolution. These algorithms have been successfully applied in many fields to solve a variety of complex nonlinear problems. While they have been used with some success in chemical problems such as fitting spectroscopic and kinetic data, many have avoided their use due to the unconstrained nature of the fitting process. In engineering, this problem is now being addressed through incorporation of adaptive penalty functions, but their transfer to other fields has been slow. This study updates the Nanakorrn Adaptive Penalty function theory, expanding its validity beyond maximization problems to minimization as well. The expanded theory, using a hybrid genetic algorithm with an adaptive penalty function, was applied to analyze variable temperature variable field magnetic circular dichroism (VTVH MCD) spectroscopic data collected on exchange coupled Fe(II)Fe(II) enzyme active sites. The data obtained are described by a complex nonlinear multimodal solution space with at least 6 to 13 interdependent variables and are costly to search efficiently. The use of the hybrid GA is shown to improve the probability of detecting the global optimum. It also provides large gains in computational and user efficiency. This method allows a full search of a multimodal solution space, greatly improving the quality and confidence in the final solution obtained, and can be applied to other complex systems such as fitting of other spectroscopic or kinetics data.

Low-dimensional manifold of actin polymerization dynamics

NASA Astrophysics Data System (ADS)

Floyd, Carlos; Jarzynski, Christopher; Papoian, Garegin

2017-12-01

Actin filaments are critical components of the eukaryotic cytoskeleton, playing important roles in a number of cellular functions, such as cell migration, organelle transport, and mechanosensation. They are helical polymers with a well-defined polarity, composed of globular subunits that bind nucleotides in one of three hydrolysis states (ATP, ADP-Pi, or ADP). Mean-field models of the dynamics of actin polymerization have succeeded in, among other things, determining the nucleotide profile of an average filament and resolving the mechanisms of accessory proteins. However, these models require numerical solution of a high-dimensional system of nonlinear ordinary differential equations. By truncating a set of recursion equations, the Brooks-Carlsson (BC) model reduces dimensionality to 11, but it still remains nonlinear and does not admit an analytical solution, hence, significantly hindering understanding of its resulting dynamics. In this work, by taking advantage of the fast timescales of the hydrolysis states of the filament tips, we propose two model reduction schemes: the quasi steady-state approximation model is five-dimensional and nonlinear, whereas the constant tip (CT) model is five-dimensional and linear, resulting from the approximation that the tip states are not dynamic variables. We provide an exact solution of the CT model and use it to shed light on the dynamical behaviors of the full BC model, highlighting the relative ordering of the timescales of various collective processes, and explaining some unusual dependence of the steady-state behavior on initial conditions.

Problems of Research, Projects and Mechanisms for Their Implementation in Chelyabinsk City Agglomeration

NASA Astrophysics Data System (ADS)

Bolshakov, V. V.

2017-11-01

The article analyzes the research and design methods of urban agglomerations in the context of the Chelyabinsk agglomeration from the point of view of correctness, objectivity and consistency of the results obtained. The completed and approved project of the Chelyabinsk agglomeration is analysed to provide architectural and planning solutions for sustainable social and economic development according to the theories that have been formed to date. The possibility of effectuation and implementation of the approved project of the Chelyabinsk agglomeration taking in account existing specific natural, historical and socio-economic factors characteristic for the territory under consideration is examined. The authors draw the conclusions the project of the Chelyabinsk agglomeration has been developed in line with the town-planning solutions that do not reflect modern approaches based on the competitive advantages of territories and do not form a space providing transition to a modernized and innovative economy. Specific town-planning decisions have a weak justification and an undeveloped methodology for pre-project analysis and methodology for designing urban agglomerations because of absence of a full study of the phenomenon of urban agglomeration and processes occurring in it today. It is necessary to continue research in the field of development of the Chelyabinsk agglomeration with the use of a logical and objective methodology to analyze the territory and design which can lead to the formation of an urban-planning information model that reflects all the system processes and allows for predicting project solutions.

2.5-D poroelastic wave modelling in double porosity media

NASA Astrophysics Data System (ADS)

Liu, Xu; Greenhalgh, Stewart; Wang, Yanghua

2011-09-01

To approximate seismic wave propagation in double porosity media, the 2.5-D governing equations of poroelastic waves are developed and numerically solved. The equations are obtained by taking a Fourier transform in the strike or medium-invariant direction over all of the field quantities in the 3-D governing equations. The new memory variables from the Zener model are suggested as a way to represent the sum of the convolution integrals for both the solid particle velocity and the macroscopic fluid flux in the governing equations. By application of the memory equations, the field quantities at every time step need not be stored. However, this approximation allows just two Zener relaxation times to represent the very complex double porosity and dual permeability attenuation mechanism, and thus reduce the difficulty. The 2.5-D governing equations are numerically solved by a time-splitting method for the non-stiff parts and an explicit fourth-order Runge-Kutta method for the time integration and a Fourier pseudospectral staggered-grid for handling the spatial derivative terms. The 2.5-D solution has the advantage of producing a 3-D wavefield (point source) for a 2-D model but is much more computationally efficient than the full 3-D solution. As an illustrative example, we firstly show the computed 2.5-D wavefields in a homogeneous single porosity model for which we reformulated an analytic solution. Results for a two-layer, water-saturated double porosity model and a laterally heterogeneous double porosity structure are also presented.

Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.

PubMed

Ringe, Stefan; Oberhofer, Harald; Hille, Christoph; Matera, Sebastian; Reuter, Karsten

2016-08-09

The size-modified Poisson-Boltzmann (MPB) equation is an efficient implicit solvation model which also captures electrolytic solvent effects. It combines an account of the dielectric solvent response with a mean-field description of solvated finite-sized ions. We present a general solution scheme for the MPB equation based on a fast function-space-oriented Newton method and a Green's function preconditioned iterative linear solver. In contrast to popular multigrid solvers, this approach allows us to fully exploit specialized integration grids and optimized integration schemes. We describe a corresponding numerically efficient implementation for the full-potential density-functional theory (DFT) code FHI-aims. We show that together with an additional Stern layer correction the DFT+MPB approach can describe the mean activity coefficient of a KCl aqueous solution over a wide range of concentrations. The high sensitivity of the calculated activity coefficient on the employed ionic parameters thereby suggests to use extensively tabulated experimental activity coefficients of salt solutions for a systematic parametrization protocol.

Earthquake focal mechanism forecasting in Italy for PSHA purposes

NASA Astrophysics Data System (ADS)

Roselli, Pamela; Marzocchi, Warner; Mariucci, Maria Teresa; Montone, Paola

2018-01-01

In this paper, we put forward a procedure that aims to forecast focal mechanism of future earthquakes. One of the primary uses of such forecasts is in probabilistic seismic hazard analysis (PSHA); in fact, aiming at reducing the epistemic uncertainty, most of the newer ground motion prediction equations consider, besides the seismicity rates, the forecast of the focal mechanism of the next large earthquakes as input data. The data set used to this purpose is relative to focal mechanisms taken from the latest stress map release for Italy containing 392 well-constrained solutions of events, from 1908 to 2015, with Mw ≥ 4 and depths from 0 down to 40 km. The data set considers polarity focal mechanism solutions until to 1975 (23 events), whereas for 1976-2015, it takes into account only the Centroid Moment Tensor (CMT)-like earthquake focal solutions for data homogeneity. The forecasting model is rooted in the Total Weighted Moment Tensor concept that weighs information of past focal mechanisms evenly distributed in space, according to their distance from the spatial cells and magnitude. Specifically, for each cell of a regular 0.1° × 0.1° spatial grid, the model estimates the probability to observe a normal, reverse, or strike-slip fault plane solution for the next large earthquakes, the expected moment tensor and the related maximum horizontal stress orientation. These results will be available for the new PSHA model for Italy under development. Finally, to evaluate the reliability of the forecasts, we test them with an independent data set that consists of some of the strongest earthquakes with Mw ≥ 3.9 occurred during 2016 in different Italian tectonic provinces.

Investigation into nanoscratching mechanical response of AlCrCuFeNi high-entropy alloys using atomic simulations

NASA Astrophysics Data System (ADS)

Wang, Zining; Li, Jia; Fang, QiHong; Liu, Bin; Zhang, Liangchi

2017-09-01

The mechanical behaviors and deformation mechanisms of scratched AlCrCuFeNi high entropy alloys (HEAs) have been studied by molecular dynamics (MD) simulations, in terms of the scratching forces, atomic strain, atomic displacement, microstructural evolution and dislocation density. The results show that the larger tangential and normal forces and higher friction coefficient take place in AlCrCuFeNi HEA due to its outstanding strength and hardness, and high adhesion and fracture toughness over the pure metal materials. Moreover, the stacking fault energy (SFE) in HEA increases the probability to initiate dislocation and twinning, which is conducive to the formation of complex deformation modes. Compared to the single element metal workpieces, the segregation potency of solutes into twinning boundary (TB) is raised due to the decreasing segregation energy of TB, resulting in the stronger solute effects on improving twinning properties for HEA workpiece. The higher dislocation density and the more activated slipping planes lead to the outstanding plasticity of AlCrCuFeNi HEA. The solute atoms as barriers to hinder the motion of dislocation and the severe lattice distortion to suppress the free slipping of dislocation are significantly stronger obstacles to strengthen HEA. The excellent comprehensive scratching properties of the bulk AlCrCuFeNi HEAs are associated with the combined effects of multiple strengthening mechanisms, such as dislocation strengthening, deformation twinning strengthening as well as solute strengthening. This work provides a basis for further understanding and tailoring SFE in mechanical properties and deformation mechanism of HEAs, which maybe facilitate the design and preparation of new HEAs with high performance.

PACS industry in Korea

NASA Astrophysics Data System (ADS)

Kim, Hee-Joung

2002-05-01

PACS industry in Korea has been rapidly growing, since government had supported collaborative PACS project between industry and university hospital. In the beginning, PACS industry had focused on developing peripheral PACS solutions, while the Korea PACS society was being formed. A few companies had started developing and installing domestic large-scale full-PACS system for teaching hospitals. Several years later, many hospitals have installed full-PACS system with national policy of reimbursement for PACS exams in November 1999. Both experiences of full-PACS installation and national policy generated tremendous intellectual and technological expertise about PACS at all levels, clinical, hospital management, education, and industrial sectors. There are now more than 20 domestic PACS companies. They have enough experiences which are capable of installing a truly full-PACS system for large-scale teaching hospitals. As an example, a domestic company had installed more than 40 full-PACS systems within 2-3 years. Enough experiences of full-PACS installation in Korea lead PACS industry to start exporting their full-PACS solutions. However, further understanding and timely implementation of continuously evolving international standard and integrated healthcare enterprise concepts may be necessary for international leading of PACS technologies for the future.

Electroosmotic flow hysteresis for dissimilar ionic solutions

PubMed Central

Lim, An Eng; Lam, Yee Cheong

2015-01-01

Electroosmotic flow (EOF) with two or more fluids is commonly encountered in various microfluidics applications. However, no investigation has hitherto been conducted to investigate the hysteretic or flow direction-dependent behavior during the displacement flow of solutions with dissimilar ionic species. In this investigation, electroosmotic displacement flow involving dissimilar ionic solutions was studied experimentally through a current monitoring method and numerically through finite element simulations. The flow hysteresis can be characterized by the turning and displacement times; turning time refers to the abrupt gradient change of current-time curve while displacement time is the time for one solution to completely displace the other solution. Both experimental and simulation results illustrate that the turning and displacement times for a particular solution pair can be directional-dependent, indicating that the flow conditions in the microchannel are not the same in the two different flow directions. The mechanics of EOF hysteresis was elucidated through the theoretical model which includes the ionic mobility of each species, a major governing parameter. Two distinct mechanics have been identified as the causes for the EOF hysteresis involving dissimilar ionic solutions: the widening/sharpening effect of interfacial region between the two solutions and the difference in ion concentration distributions (and thus average zeta potentials) in different flow directions. The outcome of this investigation contributes to the fundamental understanding of flow behavior in microfluidic systems involving solution pair with dissimilar ionic species. PMID:25945139

Deep Learning Fluid Mechanics

NASA Astrophysics Data System (ADS)

Barati Farimani, Amir; Gomes, Joseph; Pande, Vijay

2017-11-01

We have developed a new data-driven model paradigm for the rapid inference and solution of the constitutive equations of fluid mechanic by deep learning models. Using generative adversarial networks (GAN), we train models for the direct generation of solutions to steady state heat conduction and incompressible fluid flow without knowledge of the underlying governing equations. Rather than using artificial neural networks to approximate the solution of the constitutive equations, GANs can directly generate the solutions to these equations conditional upon an arbitrary set of boundary conditions. Both models predict temperature, velocity and pressure fields with great test accuracy (>99.5%). The application of our framework for inferring and generating the solutions of partial differential equations can be applied to any physical phenomena and can be used to learn directly from experiments where the underlying physical model is complex or unknown. We also have shown that our framework can be used to couple multiple physics simultaneously, making it amenable to tackle multi-physics problems.

Neural network potential for Al-Mg-Si alloys

NASA Astrophysics Data System (ADS)

Kobayashi, Ryo; Giofré, Daniele; Junge, Till; Ceriotti, Michele; Curtin, William A.

2017-10-01

The 6000 series Al alloys, which include a few percent of Mg and Si, are important in automotive and aviation industries because of their low weight, as compared to steels, and the fact their strength can be greatly improved through engineered precipitation. To enable atomistic-level simulations of both the processing and performance of this important alloy system, a neural network (NN) potential for the ternary Al-Mg-Si has been created. Training of the NN uses an extensive database of properties computed using first-principles density functional theory, including complex precipitate phases in this alloy. The NN potential accurately reproduces most of the pure Al properties relevant to the mechanical behavior as well as heat of solution, solute-solute, and solute-vacancy interaction energies, and formation energies of small solute clusters and precipitates that are required for modeling the early stage of precipitation and mechanical strengthening. This success not only enables future detailed studies of Al-Mg-Si but also highlights the ability of NN methods to generate useful potentials in complex alloy systems.

Inhibiting Effect of Additives on Pressure Solution of Calcite

NASA Astrophysics Data System (ADS)

Traskine, V.; Skvortsova, Z.; Badun, G.; Chernysheva, M.; Simonov, Ya.; Gazizullin, I.

2018-05-01

The task of protection of cultural heritage requires a better understanding of combined effects of mechanical and chemical factors involved in environmental deterioration of monuments. The present paper deals with extending some known physicochemical methods proposed for inhibiting the decay of unstressed materials to their study during water-assisted deformation. The tests have been carried out on natural limestone samples and calcite powders in CaCO3 saturated aqueous solutions under static loads causing measurable pressure solution creep. In the solutions containing 1-hydroxyethylidene-1,1-diphosphonic acid, nitrilotriacetic acid, or ethylenediaminetetraacetic acid, the creep rate decreases considerably with increasing concentration of additives. The extent of creep deceleration has been found to be proportional to the independently estimated calcite surface area occupied by adsorbed species. This fact enables us to discriminate the adsorption-induced effect from other variables controlling the pressure solution rate and may be used in screening of compounds able to minimize the environmental impact on marble and limestone objects undergoing mechanical stresses.

Spinal decompression sickness: mechanical studies and a model.

PubMed

Hills, B A; James, P B

1982-09-01

Six experimental investigations of various mechanical aspects of the spinal cord are described relevant to its injury by gas deposited from solution by decompression. These show appreciable resistances to gas pockets dissipating by tracking along tissue boundaries or distending tissue, the back pressure often exceeding the probable blood perfusion pressure--particularly in the watershed zones. This leads to a simple mechanical model of spinal decompression sickness based on the vascular "waterfall" that is consistent with the pathology, the major quantitative aspects, and the symptomatology--especially the reversibility with recompression that is so difficult to explain by an embolic mechanism. The hypothesis is that autochthonous gas separating from solution in the spinal cord can reach sufficient local pressure to exceed the perfusion pressure and thus occlude blood flow.

Elastic Solutions in a Semi-Infinite Solid with an Ellipsoidal Inclusion

DTIC Science & Technology

1990-01-25

the free surface has been solved for a spherical inclusion with pure dilatational eigenstrain ( stress free transformation strain ) ( Mindlin and Cheng...1950B ), an ellipsoidal inclusion with pure dilatational eigenstrains ( Seo and Mura, 1979 ) and a cuboidal inclusion with uniform eigenstrains ...solution of a half-space under normal surface traction on the full space solution due to a cuboidal inclusion and its image with the uniform eigenstrains

Approximate solutions of acoustic 3D integral equation and their application to seismic modeling and full-waveform inversion

NASA Astrophysics Data System (ADS)

Malovichko, M.; Khokhlov, N.; Yavich, N.; Zhdanov, M.

2017-10-01

Over the recent decades, a number of fast approximate solutions of Lippmann-Schwinger equation, which are more accurate than classic Born and Rytov approximations, were proposed in the field of electromagnetic modeling. Those developments could be naturally extended to acoustic and elastic fields; however, until recently, they were almost unknown in seismology. This paper presents several solutions of this kind applied to acoustic modeling for both lossy and lossless media. We evaluated the numerical merits of those methods and provide an estimation of their numerical complexity. In our numerical realization we use the matrix-free implementation of the corresponding integral operator. We study the accuracy of those approximate solutions and demonstrate, that the quasi-analytical approximation is more accurate, than the Born approximation. Further, we apply the quasi-analytical approximation to the solution of the inverse problem. It is demonstrated that, this approach improves the estimation of the data gradient, comparing to the Born approximation. The developed inversion algorithm is based on the conjugate-gradient type optimization. Numerical model study demonstrates that the quasi-analytical solution significantly reduces computation time of the seismic full-waveform inversion. We also show how the quasi-analytical approximation can be extended to the case of elastic wavefield.

Coagulation mechanism of salt solution-extracted active component in Moringa oleifera seeds.

PubMed

Okuda, T; Baes, A U; Nishijima, W; Okada, M

2001-03-01

This study focuses on the coagulation mechanism by the purified coagulant solution (MOC-SC-PC) with the coagulation active component extracted from M. oleifera seeds using salt solution. The addition of MOC-SC-PC tap water formed insoluble matters. This formation was responsible for kaolin coagulation. On the other hand, insoluble matters were not formed when the MOC-SC-PC was added into distilled water. The formation was affected by Ca2+ or other bivalent cations which may connect each molecule of the active coagulation component in MOC-SC-PC and form a net-like structure. The coagulation mechanism of MOC-SC-PC seemed to be an enmeshment of Kaolin by the insoluble matters with the net-like structure. In case of Ca2+ ion (bivalent cations), at least 0.2 mM was necessary for coagulation at 0.3 mgC l-1 dose of MOC-SC-PC. Other coagulation mechanisms like compression of double layer, interparticle bridging or charge neutralization were not responsible for the coagulation by MOC-SC-PC.

Micromechanics investigation of expansive reactions in chemoelastic concrete.

PubMed

Lemarchand, Eric; Dormieux, Luc; Ulm, Franz-Josef

2005-11-15

Expansive reactions damage porous materials through the formation of reaction products of a volume in excess of the available space left by the reactants and the natural porosity of the material. This leads to pressurizing the pore space accessible to the reaction products, which differs when the chemical reaction is through-solution or topochemical or both in nature. This paper investigates expansive reactions from a micromechanical point of view, which allows bridging the scale from the local chemo-mechanical mechanisms to the macroscopically observable stress-free expansion. In particular, the study of the effect of morphology of the pore space, in which the chemical expansion occurs locally, on the macroscopically observable expansion is the main focus of this paper. The first part revisits the through-solution and the topochemical reaction mechanism within the framework of micro-macro-homogenization theories, and the effect of the microscopic geometry of pores and microcracks in the solid matrix on the macroscopic chemical expansion is examined. The second part deals with the transition from a topochemical to a through-solution-like mechanism that occurs in a solid matrix with inclusions (cracks, pores) of different morphology.

Photochemical Dynamics of Intramolecular Singlet Fission

NASA Astrophysics Data System (ADS)

Lin, Zhou; Iwasaki, Hikari; Van Voorhis, Troy

2017-06-01

Singlet fission (SF) converts a singlet exciton (S_1) into a pair of triplet ones (T_1) via a ``multi-exciton'' (ME) intermediate: S_1 \\longleftrightarrow ^1ME \\longleftrightarrow ^1(T_1T_1) \\longrightarrow 2T_1. In exothermic cases, e.g., crystalline pentacene or its derivatives, the quantum yield of SF can reach 200%. With SF doubling the electric current generated by an incident high-energy photon, the solar conversion efficiency in pentacene-based organic photovoltaics (OPVs) can exceed the Shockley-Queisser limit of 33.7%. The ME state is popularly considered to be a dimeric state with significant charge transfer (CT) character that is strongly coupled to both S_1 and ^1(T_1T_1), while this local model lacks strong support from full quantum dynamics studies. Intramolecular SF (ISF) occurring to covalently-bound dimers in the solution phase is an excellent model for a straightforward dynamics simulation of local excitons. In the present study, we investigate the ISF mechanisms for three covalently-bound dimers of pentacene derivatives, including ortho-, meta-, and para-bis(6,13-bis(triisopropylsilylethynyl)pentacene)benzene, in non-protic solvents. Specifically, we propagate the real-time, non-adiabatic quantum mechanical/molecular mechanical (QM/MM) dynamics on the potential energy surfaces associated with the states of S_1, ^1(T_1T_1) and CT. We explore how the energies of these ISF-relevant states and the non-adiabatic couplings between each other fluctuate with time and the instantaneous molecular configuration (e.g., intermonomer distance and orientation). We also quantitatively compare Condon and non-Condon ISF dynamics with solution-phase spectroscopic data. Our results allow us to understand the roles of CT energy levels in the ISF mechanism and propose a design strategy to maximize ISF efficiency. M. B. Smith and J. Michl, Chem. Rev. 110, 6891 (2010). W. Shockley and H. J. Queisser, J. Appl. Phys. 32, 510 (1961). T. C. Berkelbach, M. S. Hybertsen, and D. R. Reichman, J. Chem. Phys. 141, 074705 (2014). M. G. Mavros, D. Hait, and T. A. Van Voorhis, J. Chem. Phys. 145, 214105 (2016). V. Vaissier, and T. A. Van Voorhis, in preparation.

Development of a Higher Order Laminate Theory for Modeling Composites with Induced Strain Actuators

NASA Technical Reports Server (NTRS)

Chattopadhyay, Aditi; Seeley, Charles E.

1996-01-01

A refined higher order plate theory is developed to investigate the actuation mechanism of piezoelectric materials surface bonded or embedded in composite laminates. The current analysis uses a displacement field which accurately accounts for transverse shear stresses. Some higher order terms are identified by using the conditions that shear stresses vanish at all free surfaces. Therefore, all boundary conditions for displacements and stresses are satisfied in the present theory. The analysis is implemented using the finite element method which provides a convenient means to construct a numerical solution due to the discrete nature of the actuators. The higher order theory is computationally less expensive than a full three dimensional analysis. The theory is also shown to agree well with published experimental results. Numerical examples are presented for composite plates with thicknesses ranging from thin to very thick.

Chaotic dynamics in the (47171) Lempo triple system

NASA Astrophysics Data System (ADS)

Correia, Alexandre C. M.

2018-05-01

We investigate the dynamics of the (47171) Lempo triple system, also known by 1999 TC36. We derive a full 3D N-body model that takes into account the orbital and spin evolution of all bodies, which are assumed triaxial ellipsoids. We show that, for reasonable values of the shapes and rotational periods, the present best fitted orbital solution for the Lempo system is chaotic and unstable in short time-scales. The formation mechanism of this system is unknown, but the orbits can be stabilised when tidal dissipation is taken into account. The dynamics of the Lempo system is very rich, but depends on many parameters that are presently unknown. A better understanding of this systems thus requires more observations, which also need to be fitted with a complete model like the one presented here.

Reward abnormalities among women with full and subthreshold bulimia nervosa: a functional magnetic resonance imaging study.

PubMed

Bohon, Cara; Stice, Eric

2011-11-01

To test the hypothesis that women with full and subthreshold bulimia nervosa show abnormal neural activation in response to food intake and anticipated food intake relative to healthy control women. Females with and without full/subthreshold bulimia nervosa recruited from the community (N = 26) underwent functional magnetic resonance imaging (fMRI) during receipt and anticipated receipt of chocolate milkshake and a tasteless control solution. Women with bulimia nervosa showed trends for less activation than healthy controls in the right anterior insula in response to anticipated receipt of chocolate milkshake (vs. tasteless solution) and in the left middle frontal gyrus, right posterior insula, right precentral gyrus, and right mid dorsal insula in response to consumptions of milkshake (vs. tasteless solution). Bulimia nervosa may be related to potential hypofunctioning of the brain reward system, which may lead these individuals to binge eat to compensate for this reward deficit, though the hypo-responsivity might be a result of a history of binge eating highly palatable foods. Copyright © 2010 Wiley Periodicals, Inc.

Reward Abnormalities Among Women with Full and Subthreshold Bulimia Nervosa: A Functional Magnetic Resonance Imaging Study

PubMed Central

Bohon, Cara; Stice, Eric

2010-01-01

Objective To test the hypothesis that women with full and subthreshold bulimia nervosa show abnormal neural activation in response to food intake and anticipated food intake relative to healthy control women. Method Females with and without full/subthreshold bulimia nervosa recruited from the community (N = 26) underwent functional magnetic resonance imaging (fMRI) during receipt and anticipated receipt of chocolate milkshake and a tasteless control solution. Results Women with bulimia nervosa showed trends for less activation than healthy controls in the right anterior insula in response to anticipated receipt of chocolate milkshake (versus tasteless solution) and in the left middle frontal gyrus, right posterior insula, right precentral gyrus, and right mid dorsal insula in response to consumptions of milkshake (versus tasteless solution). Discussion Bulimia nervosa may be related to potential hypo-functioning of the brain reward system, which may lead these individuals to binge eat to compensate for this reward deficit, though the hypo-responsivity might be a result of a history of binge eating highly palatable foods. PMID:21997421

Li2MoO4 crystal growth from solution activated by low-frequency vibrations

NASA Astrophysics Data System (ADS)

Barinova, Olga; Sadovskiy, Andrey; Ermochenkov, Ivan; Kirsanova, Svetlana; Sukhanova, Ekaterina; Kostikov, Vladimir; Belov, Stanislav; Mozhevitina, Elena; Khomyakov, Andrew; Kuchuk, Zhanna; Zharikov, Eugeny; Avetissov, Igor

2017-01-01

The possibility of Li2MoO4 crystal growth from aqueous solutions activated by axial vibrational control (AVC) technique was investigated. It was found out that a low-frequency mechanical activation of the solution led to an increase of Li2MoO4 equilibrium solubility in aqueous solution for 11 rel% in the 25-29 °C temperature range. The changes in solution structure were analyzed in situ by Raman study of the solution. The AVC activation of solution resulted in a re-faceting of growing crystals, a smoothing of a face surface morphology and reduction of water content in the crystal.

Photolysis of Diazo Dye in Aqueous Solutions of Metal Nitrates

NASA Astrophysics Data System (ADS)

Volkova, N. A.; Evstrop'ev, S. K.; Istomina, O. V.; Kolobkova, E. V.

2018-04-01

The photolysis of Chicago Blue Sky diazo dye is studied. It is experimentally shown that the presence of metal nitrates in aqueous solutions changes the photolysis mechanism and sharply increases the photolysis rate.

Spectral methods and their implementation to solution of aerodynamic and fluid mechanic problems

NASA Technical Reports Server (NTRS)

Streett, C. L.

1987-01-01

Fundamental concepts underlying spectral collocation methods, especially pertaining to their use in the solution of partial differential equations, are outlined. Theoretical accuracy results are reviewed and compared with results from test problems. A number of practical aspects of the construction and use of spectral methods are detailed, along with several solution schemes which have found utility in applications of spectral methods to practical problems. Results from a few of the successful applications of spectral methods to problems of aerodynamic and fluid mechanic interest are then outlined, followed by a discussion of the problem areas in spectral methods and the current research under way to overcome these difficulties.

Extended theory of harmonic maps connects general relativity to chaos and quantum mechanism

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

Ren, Gang; Duan, Yi-Shi

General relativity and quantum mechanism are two separate rules of modern physics explaining how nature works. Both theories are accurate, but the direct connection between two theories was not yet clarified. Recently, researchers blur the line between classical and quantum physics by connecting chaos and entanglement equation. Here in this paper, we showed the Duan's extended HM theory, which has the solution of the general relativity, can also have the solutions of the classic chaos equations and even the solution of Schrödinger equation in quantum physics, suggesting the extended theory of harmonic maps may act as a universal theory ofmore » physics.« less

Extended theory of harmonic maps connects general relativity to chaos and quantum mechanism

DOE PAGES

Ren, Gang; Duan, Yi-Shi

2017-07-20

General relativity and quantum mechanism are two separate rules of modern physics explaining how nature works. Both theories are accurate, but the direct connection between two theories was not yet clarified. Recently, researchers blur the line between classical and quantum physics by connecting chaos and entanglement equation. Here in this paper, we showed the Duan's extended HM theory, which has the solution of the general relativity, can also have the solutions of the classic chaos equations and even the solution of Schrödinger equation in quantum physics, suggesting the extended theory of harmonic maps may act as a universal theory ofmore » physics.« less

Effect of Destined High-Pressure Torsion on the Structure and Mechanical Properties of Rare Earth-Based Metallic Glasses

NASA Astrophysics Data System (ADS)

Zhao, W.; Cheng, H.; Jiang, X.; Wu, M. L.; Li, G.

2018-03-01

Changes in the atomic structure and mechanical properties of rare earth-based metallic glasses caused by destined high-pressure torsion (HPT) were studied by X-ray diffraction synchrotron radiation and nanoindentation. Results showed that destined HPT improved nanohardness and wear resistance, which indicated the significant contributions of this technique. The diffraction patterns showed that the contents of pairs between solvent and solute atoms with a large negative mixing enthalpy increased, whereas those of pairs between solvent atoms and between solute atoms decreased after destined HPT. Thus, the process was improved by increasing the proportion of high-intensity pairs between solvent and solute atoms.

Quenching rate for a nonlocal problem arising in the micro-electro mechanical system

NASA Astrophysics Data System (ADS)

Guo, Jong-Shenq; Hu, Bei

2018-03-01

In this paper, we study the quenching rate of the solution for a nonlocal parabolic problem which arises in the study of the micro-electro mechanical system. This question is equivalent to the stabilization of the solution to the transformed problem in self-similar variables. First, some a priori estimates are provided. In order to construct a Lyapunov function, due to the lack of time monotonicity property, we then derive some very useful and challenging estimates by a delicate analysis. Finally, with this Lyapunov function, we prove that the quenching rate is self-similar which is the same as the problem without the nonlocal term, except the constant limit depends on the solution itself.

Computational mechanics analysis tools for parallel-vector supercomputers

NASA Technical Reports Server (NTRS)

Storaasli, O. O.; Nguyen, D. T.; Baddourah, M. A.; Qin, J.

1993-01-01

Computational algorithms for structural analysis on parallel-vector supercomputers are reviewed. These parallel algorithms, developed by the authors, are for the assembly of structural equations, 'out-of-core' strategies for linear equation solution, massively distributed-memory equation solution, unsymmetric equation solution, general eigen-solution, geometrically nonlinear finite element analysis, design sensitivity analysis for structural dynamics, optimization algorithm and domain decomposition. The source code for many of these algorithms is available from NASA Langley.

Separation of metal ions in nitrate solution by ultrasonic atomization

NASA Astrophysics Data System (ADS)

Sato, Masanori; Ikeno, Masayuki; Fujii, Toshitaka

2004-11-01

In the ultrasonic atomization of metal nitrate solutions, the molar ratio of metal ions is changed between solution and mist. Small molar metal ions tend to be transferred to mist by ultrasonic wave acceleration, while large molar ions tend to remain in solution. As a result, metal ions can be separated by ultrasonic atomization. We show experimental data and propose a conceptual mechanism for the ultrasonic separation of metal ions.

Mechanics of cantilever beam: Implementation and comparison of FEM and MLPG approach

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

Trobec, Roman

2016-06-08

Two weak form solution approaches for partial differential equations, the well known meshbased finite element method and the newer meshless local Petrov Galerkin method are described and compared on a standard test case - mechanics of cantilever beam. The implementation, solution accuracy and calculation complexity are addressed for both approaches. We found out that FEM is superior in most standard criteria, but MLPG has some advantages because of its flexibility that results from its general formulation.

Mechanical response of thick laminated beams and plates subject to out-of-plane loading

NASA Technical Reports Server (NTRS)

Hiel, C. C.; Brinson, . F.

1989-01-01

The use of simplified elasticity solutions to determine the mechanical response of thick laminated beams and plates subject to out-of-plane loading is demonstrated. Excellent results were obtained which compare favorably with theoretical, numerical and experimental analyses from other sources. The most important characteristic of the solution methodology presented is that it combines great mathematical precision with simplicity. This symbiosis has been needed for design with advanced composite materials.

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

Liu, Shizhong; White, Michael G.; Liu, Ping

Here, we report a detailed mechanistic study of the oxygen reduction reaction (ORR) on Pt(111) in alkaline solution, combining density functional theory and kinetic Monte Carlo simulations. A complex reaction network including four possible pathways via either 2e – or 4e – transfer is established and is able to reproduce the experimental measured polarization curve at both low- and high-potential regions. Our results show that it is essential to account for solvation by water and the dynamic coverage of *OH to describe the reaction kinetics well. In addition, a chemisorbed water (*H 2O)-mediated mechanism including 4e – transfers is identified,more » where the reduction steps via *H 2O on the surface are potential-independent and only the final removal of *OH from the surface in the form of OH –(aq) contributes to the current. For the ORR in alkaline solutions, such a mechanism is more competitive than the associative and dissociative mechanisms typically used to describe the ORR in acid solution. Finally, *OH and **O 2 intermediates are found to be critically important for tuning the ORR activity of Pt in alkaline solution. To enhance the activity, the binding of Pt should be tuned in such a way that *OH binding is weak enough to release more surface sites under working conditions, while **O 2 binding is strong enough to enable the ORR via the 4e – transfer mechanism.« less

Solution Processed Metal Oxide High-κ Dielectrics for Emerging Transistors and Circuits.

PubMed

Liu, Ao; Zhu, Huihui; Sun, Huabin; Xu, Yong; Noh, Yong-Young

2018-06-14

The electronic functionalities of metal oxides comprise conductors, semiconductors, and insulators. Metal oxides have attracted great interest for construction of large-area electronics, particularly thin-film transistors (TFTs), for their high optical transparency, excellent chemical and thermal stability, and mechanical tolerance. High-permittivity (κ) oxide dielectrics are a key component for achieving low-voltage and high-performance TFTs. With the expanding integration of complementary metal oxide semiconductor transistors, the replacement of SiO 2 with high-κ oxide dielectrics has become urgently required, because their provided thicker layers suppress quantum mechanical tunneling. Toward low-cost devices, tremendous efforts have been devoted to vacuum-free, solution processable fabrication, such as spin coating, spray pyrolysis, and printing techniques. This review focuses on recent progress in solution processed high-κ oxide dielectrics and their applications to emerging TFTs. First, the history, basics, theories, and leakage current mechanisms of high-κ oxide dielectrics are presented, and the underlying mechanism for mobility enhancement over conventional SiO 2 is outlined. Recent achievements of solution-processed high-κ oxide materials and their applications in TFTs are summarized and traditional coating methods and emerging printing techniques are introduced. Finally, low temperature approaches, e.g., ecofriendly water-induced, self-combustion reaction, and energy-assisted post treatments, for the realization of flexible electronics and circuits are discussed. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

VOC REMOVAL FROM WATER AND SURFACTANT SOLUTIONS BY PERVAPORATION: A PILOT STUDY

EPA Science Inventory

The removal of VOCs from aqueous solutions via pervaporation is an established technology that has been successfully demonstrated at the full scale. The purpose of this research was to measure the effect of DOWFAX 8390 surfactant addition on pervaporation system performance and ...

Examining the Preparatory Effects of Problem Generation and Solution Generation on Learning from Instruction

ERIC Educational Resources Information Center

Kapur, Manu

2018-01-01

The goal of this paper is to isolate the preparatory effects of problem-generation from solution generation in problem-posing contexts, and their underlying mechanisms on learning from instruction. Using a randomized-controlled design, students were assigned to one of two conditions: (a) problem-posing with solution generation, where they…

A Service Brokering and Recommendation Mechanism for Better Selecting Cloud Services

PubMed Central

Gui, Zhipeng; Yang, Chaowei; Xia, Jizhe; Huang, Qunying; Liu, Kai; Li, Zhenlong; Yu, Manzhu; Sun, Min; Zhou, Nanyin; Jin, Baoxuan

2014-01-01

Cloud computing is becoming the new generation computing infrastructure, and many cloud vendors provide different types of cloud services. How to choose the best cloud services for specific applications is very challenging. Addressing this challenge requires balancing multiple factors, such as business demands, technologies, policies and preferences in addition to the computing requirements. This paper recommends a mechanism for selecting the best public cloud service at the levels of Infrastructure as a Service (IaaS) and Platform as a Service (PaaS). A systematic framework and associated workflow include cloud service filtration, solution generation, evaluation, and selection of public cloud services. Specifically, we propose the following: a hierarchical information model for integrating heterogeneous cloud information from different providers and a corresponding cloud information collecting mechanism; a cloud service classification model for categorizing and filtering cloud services and an application requirement schema for providing rules for creating application-specific configuration solutions; and a preference-aware solution evaluation mode for evaluating and recommending solutions according to the preferences of application providers. To test the proposed framework and methodologies, a cloud service advisory tool prototype was developed after which relevant experiments were conducted. The results show that the proposed system collects/updates/records the cloud information from multiple mainstream public cloud services in real-time, generates feasible cloud configuration solutions according to user specifications and acceptable cost predication, assesses solutions from multiple aspects (e.g., computing capability, potential cost and Service Level Agreement, SLA) and offers rational recommendations based on user preferences and practical cloud provisioning; and visually presents and compares solutions through an interactive web Graphical User Interface (GUI). PMID:25170937

O the Derivation of the Schroedinger Equation from Stochastic Mechanics.

NASA Astrophysics Data System (ADS)

Wallstrom, Timothy Clarke

The thesis is divided into four largely independent chapters. The first three chapters treat mathematical problems in the theory of stochastic mechanics. The fourth chapter deals with stochastic mechanisms as a physical theory and shows that the Schrodinger equation cannot be derived from existing formulations of stochastic mechanics, as had previously been believed. Since the drift coefficients of stochastic mechanical diffusions are undefined on the nodes, or zeros of the density, an important problem has been to show that the sample paths stay away from the nodes. In Chapter 1, it is shown that for a smooth wavefunction, the closest approach to the nodes can be bounded solely in terms of the time -integrated energy. The ergodic properties of stochastic mechanical diffusions are greatly complicated by the tendency of the particles to avoid the nodes. In Chapter 2, it is shown that a sufficient condition for a stationary process to be ergodic is that there exist positive t and c such that for all x and y, p^{t} (x,y) > cp(y), and this result is applied to show that the set of spin-1over2 diffusions is uniformly ergodic. In stochastic mechanics, the Bopp-Haag-Dankel diffusions on IR^3times SO(3) are used to represent particles with spin. Nelson has conjectured that in the limit as the particle's moment of inertia I goes to zero, the projections of the Bopp -Haag-Dankel diffusions onto IR^3 converge to a Markovian limit process. This conjecture is proved for the spin-1over2 case in Chapter 3, and the limit process identified as the diffusion naturally associated with the solution to the regular Pauli equation. In Chapter 4 it is shown that the general solution of the stochastic Newton equation does not correspond to a solution of the Schrodinger equation, and that there are solutions to the Schrodinger equation which do not satisfy the Guerra-Morato Lagrangian variational principle. These observations are shown to apply equally to other existing formulations of stochastic mechanics, and it is argued that these difficulties represent fundamental inadequacies in the physical foundation of stochastic mechanics.

Using Conductivity Devices in Nonaqueous Solutions II: Demonstrating the SN2 Mechanism

ERIC Educational Resources Information Center

Newton, Thomas A.; Hill, Beth Ann

2004-01-01

A simple conductivity instrument in nonaqueous solvents is employed to project several features of the SN2 mechanism, which involves the Finkelstein reaction. The effects of the different variables of the SN2 mechanism are described.

Low-damage direct patterning of silicon oxide mask by mechanical processing

PubMed Central

2014-01-01

To realize the nanofabrication of silicon surfaces using atomic force microscopy (AFM), we investigated the etching of mechanically processed oxide masks using potassium hydroxide (KOH) solution. The dependence of the KOH solution etching rate on the load and scanning density of the mechanical pre-processing was evaluated. Particular load ranges were found to increase the etching rate, and the silicon etching rate also increased with removal of the natural oxide layer by diamond tip sliding. In contrast, the local oxide pattern formed (due to mechanochemical reaction of the silicon) by tip sliding at higher load was found to have higher etching resistance than that of unprocessed areas. The profile changes caused by the etching of the mechanically pre-processed areas with the KOH solution were also investigated. First, protuberances were processed by diamond tip sliding at lower and higher stresses than that of the shearing strength. Mechanical processing at low load and scanning density to remove the natural oxide layer was then performed. The KOH solution selectively etched the low load and scanning density processed area first and then etched the unprocessed silicon area. In contrast, the protuberances pre-processed at higher load were hardly etched. The etching resistance of plastic deformed layers was decreased, and their etching rate was increased because of surface damage induced by the pre-processing. These results show that etching depth can be controlled by controlling the etching time through natural oxide layer removal and mechanochemical oxide layer formation. These oxide layer removal and formation processes can be exploited to realize low-damage mask patterns. PMID:24948891

Electrodynamic pressure modulation of protein stability in cosolvents.

PubMed

Damodaran, Srinivasan

2013-11-19

Cosolvents affect structural stability of proteins in aqueous solutions. A clear understanding of the mechanism by which cosolvents impact protein stability is critical to understanding protein folding in a biological milieu. In this study, we investigated the Lifshitz-van der Waals dispersion interaction of seven different solutes with nine globular proteins and report that in an aqueous medium the structure-stabilizing solutes exert a positive electrodynamic pressure, whereas the structure-destabilizing solutes exert a negative electrodynamic pressure on the proteins. The net increase in the thermal denaturation temperature (ΔTd) of a protein in 1 M solution of various solutes was linearly related to the electrodynamic pressure (PvdW) between the solutes and the protein. The slope of the PvdW versus ΔTd plots was protein-dependent. However, we find a positive linear relationship (r(2) = 0.79) between the slope (i.e., d(ΔTd)/dPvdW) and the adiabatic compressibility (βs) of the proteins. Together, these results clearly indicate that the Lifshitz's dispersion forces are inextricably involved in solute-induced stabilization/destabilization of globular proteins. The positive and/or negative electrodynamic pressure generated by the solute-protein interaction across the water medium seems to be the fundamental mechanism by which solutes affect protein stability. This is at variance with the existing preferential hydration concept. The implication of these results is significant in the sense that, in addition to the hydrophobic effect that drives protein folding, the electrodynamic forces between the proteins and solutes in the biological milieu also might play a role in the folding process as well as in the stability of the folded state.

The 4D evolution of porosity during ongoing pressure-solution processes in NaCl using x-ray microtomography

NASA Astrophysics Data System (ADS)

Macente, Alice; Fusseis, Florian; Butler, Ian; Tudisco, Erika; Hall, Stephen; Andò, Edward

2016-04-01

Pressure-solution creep is a common deformation mechanism in the upper crust. It represents a mass transfer via dissolution-reprecipitation that critically affects the hydraulic properties of rocks. Successful management of safe radioactive storage sites in rock-salt deposits critically depends on an accurate knowledge of the hydro-mechanical behaviour of salt deposits. Despite numerous lab experiments that have been conducted, many aspects of pressure-solution are still poorly understood. There is little knowledge about the spatio-temporal evolution of porosity and permeability during pressure-solution creep. While rates of pressure-solution creep in silicates and carbonates are slow, which makes laboratory investigations of these materials impractical, compaction experiments have demonstrated that NaCl samples deform sufficiently fast to study pressure-solution creep in a lab environment at room temperature and modest loads. We present results from novel experiments that quantify the 4-dimensional (three spatial dimensions plus time) evolution of pressure-solution processes using in-situ x-ray microtomography. Our experiments are performed in custom made x-ray transparent presses. 5 mm diameter NaCl powder samples with a grain size of 250-300 μm are loaded dry into the press and pre-compacted to produce a starting aggregated material. The sample is then flooded with saturated NaCl solution and loaded uniaxially by means of a pneumatic actuator to a constant uniaxial stress. Different sample mixtures were tested, as well as different uniaxial loads. The resulting deformation of the samples is documented in 3-dimensional microtomographic datasets, acquired at regular time intervals. Image analysis allowed characterization of the microstructural evolution of the NaCl grains and the spatio-temporal distribution of porosity during ongoing mechanical and chemical compaction. The microtomography data have also been analysed with 3D Digital Image Correlation (3D-DIC or DVC) to quantify the fields of displacements in each direction, as well as volumetric and maximum shear strain fields. Following the approach described above, we have been able to quantify and characterize in 4D the evolution of pressure-solution creep and porosity distribution in relation to different sample materials and increasing uniaxial load. The presence of phyllosilicates (biotite) and more competent materials (glass beads) allowed pressure-solution to develop in a much shorter time compared to pure halite sample. The same trend is observed in samples experiencing bigger uniaxial loads (6.6 MPa v 1.6 MPa). We also found that, in the presence of phyllosilicates (biotite), pore size distribution clearly reflects the localisation of pressure-solution processes, as for natural stylolites. In the presence of glass beads, pressure-solution has a greater effect on the pore orientations rather than pore sizes. Our results extend the current understanding of the effect of pressure-solution creep on the mechanical and hydraulic properties of rocks, with implications for natural rock-salt, salt-based repository systems (nuclear and chemical waste storage) and salt mining.

Fast and robust estimation of spectro-temporal receptive fields using stochastic approximations.

PubMed

Meyer, Arne F; Diepenbrock, Jan-Philipp; Ohl, Frank W; Anemüller, Jörn

2015-05-15

The receptive field (RF) represents the signal preferences of sensory neurons and is the primary analysis method for understanding sensory coding. While it is essential to estimate a neuron's RF, finding numerical solutions to increasingly complex RF models can become computationally intensive, in particular for high-dimensional stimuli or when many neurons are involved. Here we propose an optimization scheme based on stochastic approximations that facilitate this task. The basic idea is to derive solutions on a random subset rather than computing the full solution on the available data set. To test this, we applied different optimization schemes based on stochastic gradient descent (SGD) to both the generalized linear model (GLM) and a recently developed classification-based RF estimation approach. Using simulated and recorded responses, we demonstrate that RF parameter optimization based on state-of-the-art SGD algorithms produces robust estimates of the spectro-temporal receptive field (STRF). Results on recordings from the auditory midbrain demonstrate that stochastic approximations preserve both predictive power and tuning properties of STRFs. A correlation of 0.93 with the STRF derived from the full solution may be obtained in less than 10% of the full solution's estimation time. We also present an on-line algorithm that allows simultaneous monitoring of STRF properties of more than 30 neurons on a single computer. The proposed approach may not only prove helpful for large-scale recordings but also provides a more comprehensive characterization of neural tuning in experiments than standard tuning curves. Copyright © 2015 Elsevier B.V. All rights reserved.

Finite-difference simulation of transonic separated flow using a full potential boundary layer interaction approach

NASA Technical Reports Server (NTRS)

Van Dalsem, W. R.; Steger, J. L.

1983-01-01

A new, fast, direct-inverse, finite-difference boundary-layer code has been developed and coupled with a full-potential transonic airfoil analysis code via new inviscid-viscous interaction algorithms. The resulting code has been used to calculate transonic separated flows. The results are in good agreement with Navier-Stokes calculations and experimental data. Solutions are obtained in considerably less computer time than Navier-Stokes solutions of equal resolution. Because efficient inviscid and viscous algorithms are used, it is expected this code will also compare favorably with other codes of its type as they become available.

Method of Harmonic Balance in Full-Scale-Model Tests of Electrical Devices

NASA Astrophysics Data System (ADS)

Gorbatenko, N. I.; Lankin, A. M.; Lankin, M. V.

2017-01-01

Methods for determining the weber-ampere characteristics of electrical devices, one of which is based on solution of direct problem of harmonic balance and the other on solution of inverse problem of harmonic balance by the method of full-scale-model tests, are suggested. The mathematical model of the device is constructed using the describing function and simplex optimization methods. The presented results of experimental applications of the method show its efficiency. The advantage of the method is the possibility of application for nondestructive inspection of electrical devices in the processes of their production and operation.

Experimental investigation of the stability boundary for double-diffusive finger convection in a Hele-Shaw cell

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

Cooper, Clay A.; Glass, Robert J.; Tyler, Scott W.

OAK - B135 We apply high resolution, full field light transmission techniques to study the onset and development of convection in simulated porous media (Hele-Shaw cells) and fractures. The light transmission technique allows quantitative measurement of the solute concentration fields in time thus allowing direct measurements of the mass flux of components. Experiments are first designed to test theoretical stability relations as a function of the solute concentrations, solute diffusivities and the medium's permeability. Structural evolution and convective transport as a function of dimensionless control parameters is then determined across the full range of parameter space. We also consider themore » application of lattice gas automata techniques to numerically model the onset and development of convection. (Gary Drew notified on 3/25/03 of copyrighted Material)« less

Science Notes.

ERIC Educational Resources Information Center

School Science Review, 1990

1990-01-01

Presented are 27 science activities for secondary school science instruction. Topic areas include microbiology, botany, biochemistry, genetics, safety, earthquakes, problem solving, electricity, heat, solutions, mechanics, quantum mechanics, flame tests, and molecular structure. (CW)

Predictive Multiscale Modeling of Nanocellulose Based Materials and Systems

NASA Astrophysics Data System (ADS)

Kovalenko, Andriy

2014-08-01

Cellulose Nanocrysals (CNC) is a renewable biodegradable biopolymer with outstanding mechanical properties made from highly abundant natural source, and therefore is very attractive as reinforcing additive to replace petroleum-based plastics in biocomposite materials, foams, and gels. Large-scale applications of CNC are currently limited due to its low solubility in non-polar organic solvents used in existing polymerization technologies. The solvation properties of CNC can be improved by chemical modification of its surface. Development of effective surface modifications has been rather slow because extensive chemical modifications destabilize the hydrogen bonding network of cellulose and deteriorate the mechanical properties of CNC. We employ predictive multiscale theory, modeling, and simulation to gain a fundamental insight into the effect of CNC surface modifications on hydrogen bonding, CNC crystallinity, solvation thermodynamics, and CNC compatibilization with the existing polymerization technologies, so as to rationally design green nanomaterials with improved solubility in non-polar solvents, controlled liquid crystal ordering and optimized extrusion properties. An essential part of this multiscale modeling approach is the statistical- mechanical 3D-RISM-KH molecular theory of solvation, coupled with quantum mechanics, molecular mechanics, and multistep molecular dynamics simulation. The 3D-RISM-KH theory provides predictive modeling of both polar and non-polar solvents, solvent mixtures, and electrolyte solutions in a wide range of concentrations and thermodynamic states. It properly accounts for effective interactions in solution such as steric effects, hydrophobicity and hydrophilicity, hydrogen bonding, salt bridges, buffer, co-solvent, and successfully predicts solvation effects and processes in bulk liquids, solvation layers at solid surface, and in pockets and other inner spaces of macromolecules and supramolecular assemblies. This methodology enables rational design of CNC-based bionanocomposite materials and systems. Furthermore, the 3D-RISM-KH based multiscale modeling addresses the effect of hemicellulose and lignin composition on nanoscale forces that control cell wall strength towards overcoming plant biomass recalcitrance. It reveals molecular forces maintaining the cell wall structure and provides directions for genetic modulation of plants and pretreatment design to render biomass more amenable to processing. We envision integrated biomass valorization based on extracting and decomposing the non-cellulosic components to low molecular weight chemicals and utilizing the cellulose microfibrils to make CNC. This is an important alternative to approaches of full conversion of lignocellulose to biofuels that face challenges arising from the deleterious impact of cellulose crystallinity on enzymatic processing.

The mechanism and high-free-energy transition state of lac repressor–lac operator interaction

PubMed Central

Sengupta, Rituparna; Capp, Michael W.; Shkel, Irina A.

2017-01-01

Abstract Significant, otherwise-unavailable information about mechanisms and transition states (TS) of protein folding and binding is obtained from solute effects on rate constants. Here we characterize TS for lac repressor(R)–lac operator(O) binding by analyzing effects of RO-stabilizing and RO-destabilizing solutes on association (ka) and dissociation (kd) rate constants. RO-destabilizing solutes (urea, KCl) reduce ka comparably (urea) or more than (KCl) they increase kd, demonstrating that they destabilize TS relative to reactants and RO, and that TS exhibits most of the Coulombic interactions between R and O. Strikingly, three solutes which stabilize RO by favoring burial/dehydration of amide oxygens and anionic phosphate oxygens all reduce kd without affecting ka significantly. The lack of stabilization of TS by these solutes indicates that O phosphates remain hydrated in TS and that TS preferentially buries aromatic carbons and amide nitrogens while leaving amide oxygens exposed. In our proposed mechanism, DNA-binding-domains (DBD) of R insert in major grooves of O pre-TS, forming most Coulombic interactions of RO and burying aromatic carbons. Nucleation of hinge helices creates TS, burying sidechain amide nitrogens. Post-TS, hinge helices assemble and the DBD-hinge helix-O-DNA module docks on core repressor, partially dehydrating phosphate oxygens and tightening all interfaces to form RO. PMID:29036376

3D fabrication and characterization of phosphoric acid scaffold with a HA/β-TCP weight ratio of 60:40 for bone tissue engineering applications.

PubMed

Wang, Yanen; Wang, Kai; Li, Xinpei; Wei, Qinghua; Chai, Weihong; Wang, Shuzhi; Che, Yu; Lu, Tingli; Zhang, Bo

2017-01-01

A key requirement for three-dimensional printing (3-DP) at room temperature of medical implants depends on the availability of printable and biocompatible binder-powder systems. Different concentration polyvinyl alcohol (PVA) and phosphoric acid solutions were chosen as the binders to make the artificial stent biocompatible with sufficient compressive strength. In order to achieve an optimum balance between the bioceramic powder and binder solution, the biocompatibility and mechanical properties of these artificial stent samples were tested using two kinds of binder solutions. This study demonstrated the printable binder formulation at room temperature for the 3D artificial bone scaffolds. 0.6 wt% PVA solution was ejected easily via inkjet printing, with a supplementation of 0.25 wt% Tween 80 to reduce the surface tension of the polyvinyl alcohol solution. Compared with the polyvinyl alcohol scaffolds, the phosphoric acid scaffolds had better mechanical properties. Though both scaffolds supported the cell proliferation, the absorbance of the polyvinyl alcohol scaffolds was higher than that of the phosphoric acid scaffolds. The artificial stents with a hydroxyapatite/beta-tricalcium phosphate (HA/β-TCP) weight ratios of 60:40 depicted good biocompatibility for both scaffolds. Considering the scaffolds' mechanical and biocompatible properties, the phosphoric acid scaffolds with a HA/β-TCP weight ratio of 60:40 may be the best combination for bone tissue engineering applications.

New Analysis of Solute Drag in AA5754 by Precise Determination of Point Defect Generation and the Orowan Relation

NASA Astrophysics Data System (ADS)

Diak, Brad J.; Penlington, Alex; Saimoto, Shig

Serrated deformation in Al-Mg alloys creates problems that affect consumer product acceptability. This effect is usually attributed to the Portevin-LeChâtelier effect. In this study the inverse PLC effect due to solute drag on moving dislocations is examined in AA5754. The drag mechanism is dependent on the diffusivity of the solute which is in-turn dependent on the point defect evolution during deformation. Experimental determination of the parabolic James-Barnett drag profile by strain rate change experiments indicates the peak stress is centered at 1.5×10-9m/s, which requires a mechanical formation energy for vacancies of 0.4eV/at. A new slip-based constitutive relation was used to determine the evolution of vacancy volume fraction with deformation with strain, which is greater than the volume fraction of vacancies predicted by the solute drag profile.

Probabilistic structural mechanics research for parallel processing computers

NASA Technical Reports Server (NTRS)

Sues, Robert H.; Chen, Heh-Chyun; Twisdale, Lawrence A.; Martin, William R.

1991-01-01

Aerospace structures and spacecraft are a complex assemblage of structural components that are subjected to a variety of complex, cyclic, and transient loading conditions. Significant modeling uncertainties are present in these structures, in addition to the inherent randomness of material properties and loads. To properly account for these uncertainties in evaluating and assessing the reliability of these components and structures, probabilistic structural mechanics (PSM) procedures must be used. Much research has focused on basic theory development and the development of approximate analytic solution methods in random vibrations and structural reliability. Practical application of PSM methods was hampered by their computationally intense nature. Solution of PSM problems requires repeated analyses of structures that are often large, and exhibit nonlinear and/or dynamic response behavior. These methods are all inherently parallel and ideally suited to implementation on parallel processing computers. New hardware architectures and innovative control software and solution methodologies are needed to make solution of large scale PSM problems practical.

Effects of Solid Solution Treatments on the Microstructure and Mechanical Properties of a Nanoscale Precipitate-Strengthened Ferritic Steel

NASA Astrophysics Data System (ADS)

Zhao, Y.; Guo, H.; Xu, S. S.; Mao, M. J.; Chen, L.; Gokhman, O.; Zhang, Z. W.

2018-05-01

Solid solution treatment (SST) and age hardening are the two main treatments used to produce nanoscale precipitation-strengthened steels. In this work, solution treatment and aging are employed to develop a nanoscale precipitation-strengthened steel displaying high degrees of strength, ductility, and toughness. The effects of SST on the microstructure and mechanical properties of the produced steel are investigated. The results show that the solution temperature strongly influences the matrix microstructure. Partial austenitization between A_{{{c}1}} and A_{{{c}3}} favors the formation of granular ferrite, while complete austenitization above A_{{{c}3}} leads to the formation of polygonal ferrite. Refined granular ferrite with a low dislocation density can effectively improve the plasticity and low-temperature toughness of steel. Precipitation strengthening is mainly related to the nature of the nano-precipitates, specifically their size and number density, independently of the matrix microstructure.

Video Conferences through the Internet: How to Survive in a Hostile Environment

PubMed Central

Fernández, Carlos; Fernández-Navajas, Julián; Sequeira, Luis; Casadesus, Luis

2014-01-01

This paper analyzes and compares two different video conference solutions, widely used in corporate and home environments, with a special focus on the mechanisms used for adapting the traffic to the network status. The results show how these mechanisms are able to provide a good quality in the hostile environment of the public Internet, a best effort network without delay or delivery guarantees. Both solutions are evaluated in a laboratory, where different network impairments (bandwidth limit, delay, and packet loss) are set, in both the uplink and the downlink, and the reaction of the applications is measured. The tests show how these solutions modify their packet size and interpacket time, in order to increase or reduce the sent data. One of the solutions also uses a scalable video codec, able to adapt the traffic to the network status and to the end devices. PMID:24605066

Fragmentation-based QM/MM simulations: length dependence of chain dynamics and hydrogen bonding of polyethylene oxide and polyethylene in aqueous solutions.

PubMed

Li, Hui; Li, Wei; Li, Shuhua; Ma, Jing

2008-06-12

Molecular fragmentation quantum mechanics (QM) calculations have been combined with molecular mechanics (MM) to construct the fragmentation QM/MM method for simulations of dilute solutions of macromolecules. We adopt the electrostatics embedding QM/MM model, where the low-cost generalized energy-based fragmentation calculations are employed for the QM part. Conformation energy calculations, geometry optimizations, and Born-Oppenheimer molecular dynamics simulations of poly(ethylene oxide), PEO(n) (n = 6-20), and polyethylene, PE(n) ( n = 9-30), in aqueous solution have been performed within the framework of both fragmentation and conventional QM/MM methods. The intermolecular hydrogen bonding and chain configurations obtained from the fragmentation QM/MM simulations are consistent with the conventional QM/MM method. The length dependence of chain conformations and dynamics of PEO and PE oligomers in aqueous solutions is also investigated through the fragmentation QM/MM molecular dynamics simulations.

Detecting the Biopolymer Behavior of Graphene Nanoribbons in Aqueous Solution

NASA Astrophysics Data System (ADS)

Wijeratne, Sithara S.; Penev, Evgeni S.; Lu, Wei; Li, Jingqiang; Duque, Amanda L.; Yakobson, Boris I.; Tour, James M.; Kiang, Ching-Hwa

2016-08-01

Graphene nanoribbons (GNR), can be prepared in bulk quantities for large-area applications by reducing the product from the lengthwise oxidative unzipping of multiwalled carbon nanotubes (MWNT). Recently, the biomaterials application of GNR has been explored, for example, in the pore to be used for DNA sequencing. Therefore, understanding the polymer behavior of GNR in solution is essential in predicting GNR interaction with biomaterials. Here, we report experimental studies of the solution-based mechanical properties of GNR and their parent products, graphene oxide nanoribbons (GONR). We used atomic force microscopy (AFM) to study their mechanical properties in solution and showed that GNR and GONR have similar force-extension behavior as in biopolymers such as proteins and DNA. The rigidity increases with reducing chemical functionalities. The similarities in rigidity and tunability between nanoribbons and biomolecules might enable the design and fabrication of GNR-biomimetic interfaces.

Detecting the Biopolymer Behavior of Graphene Nanoribbons in Aqueous Solution

PubMed Central

Wijeratne, Sithara S.; Penev, Evgeni S.; Lu, Wei; Li, Jingqiang; Duque, Amanda L.; Yakobson, Boris I.; Tour, James M.; Kiang, Ching-Hwa

2016-01-01

Graphene nanoribbons (GNR), can be prepared in bulk quantities for large-area applications by reducing the product from the lengthwise oxidative unzipping of multiwalled carbon nanotubes (MWNT). Recently, the biomaterials application of GNR has been explored, for example, in the pore to be used for DNA sequencing. Therefore, understanding the polymer behavior of GNR in solution is essential in predicting GNR interaction with biomaterials. Here, we report experimental studies of the solution-based mechanical properties of GNR and their parent products, graphene oxide nanoribbons (GONR). We used atomic force microscopy (AFM) to study their mechanical properties in solution and showed that GNR and GONR have similar force-extension behavior as in biopolymers such as proteins and DNA. The rigidity increases with reducing chemical functionalities. The similarities in rigidity and tunability between nanoribbons and biomolecules might enable the design and fabrication of GNR-biomimetic interfaces. PMID:27503635

Numerical Modeling of Ablation Heat Transfer

NASA Technical Reports Server (NTRS)

Ewing, Mark E.; Laker, Travis S.; Walker, David T.

2013-01-01

A unique numerical method has been developed for solving one-dimensional ablation heat transfer problems. This paper provides a comprehensive description of the method, along with detailed derivations of the governing equations. This methodology supports solutions for traditional ablation modeling including such effects as heat transfer, material decomposition, pyrolysis gas permeation and heat exchange, and thermochemical surface erosion. The numerical scheme utilizes a control-volume approach with a variable grid to account for surface movement. This method directly supports implementation of nontraditional models such as material swelling and mechanical erosion, extending capabilities for modeling complex ablation phenomena. Verifications of the numerical implementation are provided using analytical solutions, code comparisons, and the method of manufactured solutions. These verifications are used to demonstrate solution accuracy and proper error convergence rates. A simple demonstration of a mechanical erosion (spallation) model is also provided to illustrate the unique capabilities of the method.

The nature of the in vivo sodium and chloride uptake mechanisms through the epithelium against sodium and of bicarbonate against chloride.

PubMed

García Romeu, F; Salibián, A; Pezzani-Hernádez, S

1969-06-01

The Chilean frog, Calyptocephallela gayi, placed in dilute NaCl solutions may pump Na(+) and Cl(-) at very different rates depending on the kind of bath solutions in which it was preadapted. Furthermore, Na(+) and Cl(-) may be absorbed from solutions in which the accompanying coion, such as sulfate and choline, respectively, is impermeant. In all these cases it is obligatory to postulate the existence of two ionic exchange mechanisms, Cl(-) and Na(+), being exchanged against endogenous anions and cations, respectively. It has been determined that Na(+) is exchanged against endogenous H(+) and that Cl(-) is exchanged against HCO(3) (-). In animals pumping Na(+) and Cl(-) from dilute NaCl solutions Na(+) or Cl(-) uptake may be selectively inhibited, while the flux of the accompanying ion remains unchanged. This is considered to be an additional proof that both Na(+) and Cl(-) fluxes are always independent. The role of the ionic exchange mechanisms in the direct regulation of the Na(+) and Cl(-) levels in the internal medium is discussed as well as their relationship in the regulation of the acid-base equilibrium; other physioecological considerations have been treated.

The Nature of the In Vivo Sodium and Chloride Uptake Mechanisms through the Epithelium of the Chilean Frog Calyptocephalella gayi (Dum. et Bibr., 1841)

PubMed Central

Romeu, Federico García; Salibián, Alfredo; Pezzani-Hernandez, Silvia

1969-01-01

The Chilean frog, Calyptocephallela gayi, placed in dilute NaCl solutions may pump Na+ and Cl- at very different rates depending on the kind of bath solutions in which it was preadapted. Furthermore, Na+ and Cl- may be absorbed from solutions in which the accompanying coion, such as sulfate and choline, respectively, is impermeant. In all these cases it is obligatory to postulate the existence of two ionic exchange mechanisms, Cl- and Na+, being exchanged against endogenous anions and cations, respectively. It has been determined that Na+ is exchanged against endogenous H+ and that Cl- is exchanged against HCO3 -. In animals pumping Na+ and Cl- from dilute NaCl solutions Na+ or Cl- uptake may be selectively inhibited, while the flux of the accompanying ion remains unchanged. This is considered to be an additional proof that both Na+ and Cl- fluxes are always independent. The role of the ionic exchange mechanisms in the direct regulation of the Na+ and Cl- levels in the internal medium is discussed as well as their relationship in the regulation of the acid-base equilibrium; other physioecological considerations have been treated. PMID:5822161

An Extended Trajectory Mechanics Approach for Calculating the Path of a Pressure Transient: Derivation and Illustration

NASA Astrophysics Data System (ADS)

Vasco, D. W.

2018-04-01

Following an approach used in quantum dynamics, an exponential representation of the hydraulic head transforms the diffusion equation governing pressure propagation into an equivalent set of ordinary differential equations. Using a reservoir simulator to determine one set of dependent variables leaves a reduced set of equations for the path of a pressure transient. Unlike the current approach for computing the path of a transient, based on a high-frequency asymptotic solution, the trajectories resulting from this new formulation are valid for arbitrary spatial variations in aquifer properties. For a medium containing interfaces and layers with sharp boundaries, the trajectory mechanics approach produces paths that are compatible with travel time fields produced by a numerical simulator, while the asymptotic solution produces paths that bend too strongly into high permeability regions. The breakdown of the conventional asymptotic solution, due to the presence of sharp boundaries, has implications for model parameter sensitivity calculations and the solution of the inverse problem. For example, near an abrupt boundary, trajectories based on the asymptotic approach deviate significantly from regions of high sensitivity observed in numerical computations. In contrast, paths based on the new trajectory mechanics approach coincide with regions of maximum sensitivity to permeability changes.

Distinct Osmoadaptation Strategies in the Strict Halophilic and Halotolerant Bacteria Isolated from Lunsu Salt Water Body of North West Himalayas.

PubMed

Vaidya, Shivani; Dev, Kamal; Sourirajan, Anuradha

2018-07-01

Two strict halophilic bacterial strains, Halobacillus trueperi SS1, and Halobacillus trueperi SS3, and three halotolerant bacterial strains, Shewanella algae SS2, Halomonas venusta SS5, and Marinomonas sp. SS8 of Lunsu salt water body, Himachal Pradesh, India, were selected to study the mechanism of salt tolerance and the role of osmolytes therein. A combination of flame photometry, chromatographic and colorimetric assays was used to study the mechanism of salt tolerance in the selected strict halophilic and halotolerant bacterial strains. The strict halophiles and, one of the halotolerants, Marinomonas sp. SS8 were found to utilize both "salt-in strategy" and "accumulation of compatible solutes strategy" for osmoregulation in hypersaline conditions. On the contrary, the remaining two halotolerants used "accumulation of compatible solutes strategy" under saline stress and not the "salt-in strategy". The present study suggests towards distinct mechanisms of salt tolerance in the two classes, wherein strict halophiles accumulate compatible solutes as well as adopt salt-in strategy, while the halotolerant bacteria accumulate a range of compatible solutes, except Marinomonas sp. SS8, which utilizes both the strategies to combat salt stress.

Interface Engineering and Morphology Study of Thin Film Organic-Inorganic Halide Perovskite Optoelectronic Devices

NASA Astrophysics Data System (ADS)

Meng, Lei

Solar energy harvesting through photovoltaic conversion has gained great attention as a sustainable and environmentally friendly solution to meet the rapidly increasing global energy demand. Currently, the high cost of solar-cell technology limits its widespread use. This situation has generated considerable interest in developing alternative solar-cell technologies that reduce cost through the use of less expensive materials and processes. Perovskite solar cells provide a promising low-cost technology for harnessing this energy source. In Chapter two, a moisture-assist method is introduced and studied to facilitate grain growth of solution processed perovskite films. As an approach to achieve high-quality perovskite films, I anneal the precursor film in a humid environment (ambient air) to dramatically increase grain size, carrier mobility, and charge carrier lifetime, thus improving electrical and optical properties and enhancing photovoltaic performance. It is revealed that mild moisture has a positive effect on perovskite film formation, demonstrating perovskite solar cells with 17.1% power conversion efficiency. Later on, in Chapter four, an ultrathin flexible device delivering a PCE of 14.0% is introduced. The device is based on silver-mesh substrates exhibiting superior durability against mechanical bending. Due to their low energy of formation, organic lead iodide perovskites are also susceptible to degradation in moisture and air. The charge transport layer therefore plays a key role in protecting the perovskite photoactive layer from exposure to such environments, thus achieving highly stable perovskite-based photovoltaic cells. Although incorporating organic charge transport layers can provide high efficiencies and reduced hysteresis, concerns remain regarding device stability and the cost of fabrication. In this work, perovskite solar cells that have all solution-processed metal oxide charge transport layers were demonstrated. Stability has been significantly improved compared with cells made with organic layers. Degradation mechanisms were investigated and important guidelines were derived for future device design with a view to achieving both highly efficient and stable solar devices. Organometal halide based perovskite material has great optoelectronic proprieties, for example, shallow traps, benign grain boundaries and high diffusion length. The perovskite LEDs show pure electroluminescence (EL) with narrow full width at half maximum (FWHM), which is an advantage for display, lighting or lasing applications. In chapter five, perovskite LEDs are demonstrated employing solution processed charge injection layers with a quantum efficiency of 1.16% with a very low driving voltage.

Solution based approach for the fabrication of photonic devices in chalcogenide glasses

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

Prince,, E-mail: princevish2@gmail.com; Raman, Swati; Dwivedi, Prabhat K.

2015-06-24

In this report, we describe the solution preparation conditions of various chalcogenide glasses. The dissolution mechanism of (As{sub 2}S{sub 3}){sub 60}Ge{sub 40}, (As{sub 2}S{sub 3}){sub 60}Se{sub 40} in ethanolamine is studied. Dynamic light scattering (DLS)measurements confirms that the particles in suspension are <10 nm in all the solutions.Prepared solutions are shown to possess similar molecular structure to the parent bulk glasses. Optical properties of the prepared solution are also discussed.

Digital Platform for Wafer-Level MEMS Testing and Characterization Using Electrical Response

PubMed Central

Brito, Nuno; Ferreira, Carlos; Alves, Filipe; Cabral, Jorge; Gaspar, João; Monteiro, João; Rocha, Luís

2016-01-01

The uniqueness of microelectromechanical system (MEMS) devices, with their multiphysics characteristics, presents some limitations to the borrowed test methods from traditional integrated circuits (IC) manufacturing. Although some improvements have been performed, this specific area still lags behind when compared to the design and manufacturing competencies developed over the last decades by the IC industry. A complete digital solution for fast testing and characterization of inertial sensors with built-in actuation mechanisms is presented in this paper, with a fast, full-wafer test as a leading ambition. The full electrical approach and flexibility of modern hardware design technologies allow a fast adaptation for other physical domains with minimum effort. The digital system encloses a processor and the tailored signal acquisition, processing, control, and actuation hardware control modules, capable of the structure position and response analysis when subjected to controlled actuation signals in real time. The hardware performance, together with the simplicity of the sequential programming on a processor, results in a flexible and powerful tool to evaluate the newest and fastest control algorithms. The system enables measurement of resonant frequency (Fr), quality factor (Q), and pull-in voltage (Vpi) within 1.5 s with repeatability better than 5 ppt (parts per thousand). A full-wafer with 420 devices under test (DUTs) has been evaluated detecting the faulty devices and providing important design specification feedback to the designers. PMID:27657087

Digital Platform for Wafer-Level MEMS Testing and Characterization Using Electrical Response.

PubMed

Brito, Nuno; Ferreira, Carlos; Alves, Filipe; Cabral, Jorge; Gaspar, João; Monteiro, João; Rocha, Luís

2016-09-21

The uniqueness of microelectromechanical system (MEMS) devices, with their multiphysics characteristics, presents some limitations to the borrowed test methods from traditional integrated circuits (IC) manufacturing. Although some improvements have been performed, this specific area still lags behind when compared to the design and manufacturing competencies developed over the last decades by the IC industry. A complete digital solution for fast testing and characterization of inertial sensors with built-in actuation mechanisms is presented in this paper, with a fast, full-wafer test as a leading ambition. The full electrical approach and flexibility of modern hardware design technologies allow a fast adaptation for other physical domains with minimum effort. The digital system encloses a processor and the tailored signal acquisition, processing, control, and actuation hardware control modules, capable of the structure position and response analysis when subjected to controlled actuation signals in real time. The hardware performance, together with the simplicity of the sequential programming on a processor, results in a flexible and powerful tool to evaluate the newest and fastest control algorithms. The system enables measurement of resonant frequency (Fr), quality factor (Q), and pull-in voltage (Vpi) within 1.5 s with repeatability better than 5 ppt (parts per thousand). A full-wafer with 420 devices under test (DUTs) has been evaluated detecting the faulty devices and providing important design specification feedback to the designers.

Coupled structural, thermal, phase-change and electromagnetic analysis for superconductors, volume 1

NASA Technical Reports Server (NTRS)

Felippa, Carlos A.; Farhat, Charbel; Park, K. C.; Militello, Carmelo; Schuler, James J.

1993-01-01

This research program has dealt with the theoretical development and computer implementation of reliable and efficient methods for the analysis of coupled mechanical problems that involve the interaction of mechanical, thermal, phase-change and electromagnetic subproblems. The focus application has been the modeling of superconductivity and associated quantum-state phase-change phenomena. In support of this objective the work has addressed the following issues: (1) development of variational principles for finite elements; (2) finite element modeling of the electromagnetic problem; (3) coupling of thermal and mechanical effects; and (4) computer implementation and solution of the superconductivity transition problem. The research was carried out over the period September 1988 through March 1993. The main accomplishments have been: (1) the development of the theory of parametrized and gauged variational principles; (2) the application of those principled to the construction of electromagnetic, thermal and mechanical finite elements; and (3) the coupling of electromagnetic finite elements with thermal and superconducting effects; and (4) the first detailed finite element simulations of bulk superconductors, in particular the Meissner effect and the nature of the normal conducting boundary layer. The grant has fully supported the thesis work of one doctoral student (James Schuler, who started on January 1989 and completed on January 1993), and partly supported another thesis (Carmelo Militello, who started graduate work on January 1988 completing on August 1991). Twenty-three publications have acknowledged full or part support from this grant, with 16 having appeared in archival journals and 3 in edited books or proceedings.

Effectiveness of a full-scale horizontal slow sand filter for controlling phytopathogens in recirculating hydroponics: From microbial isolation to full microbiome assessment.

PubMed

Prenafeta-Boldú, Francesc X; Trillas, Isabel; Viñas, Marc; Guivernau, Miriam; Cáceres, Rafaela; Marfà, Oriol

2017-12-01

The microbial disinfestation efficiency of an innovative horizontal-flow slow sand filter (HSSF) for treating nutrient solution spent from an experimental closed-loop nursery was evaluated by means of a combination of culture-dependent and independent molecular techniques. A dense inoculum of the fungal plant pathogen Fusarium oxysporum f.sp. lycopersici was applied in the fertigation system (10 6 cells per mL). Indigenous and introduced populations of eubacteria and fungi were assessed in the nutrient solution, the HSSF influent/effluent, and a sand bed transect by isolation on selective media, as well as by quantitative qPCR and next-generation sequencing (NGS) on target ribosomal genes. The HSSF effectively reduced viable Fusarium propagules and fungal gene content with an efficiency consistently above 99.9% (5 orders of magnitude down). On the other hand, Fusarium cells accumulated in the sand bed, indicating that physical entrapment was the main removal mechanism. The viability of retained Fusarium cells tended to decrease in time, so that treatment efficiency might be enhanced by antagonistic species from the genera Bacillus, Pseudomonas, and Trichoderma, also identified in the sand bed. Indigenous bacterial populations from the HSSF effluent were reduced by 87.2% and 99.9% in terms of colony forming units and gene counts, respectively, when compared to the influent. Furthermore, microbial populations from the HSSF effluent were different from those observed in the sand bed and the influent. In summary, the HSSF microbial disinfestation efficiency is comparable to that reported for other more intensive and costly methodologies, while allowing a significant recovery of water and nutrients. Copyright © 2017 Elsevier B.V. All rights reserved.

P-wave fault-plane solutions and the generation of surface waves by earthquakes in the western United States

NASA Astrophysics Data System (ADS)

Patton, Howard J.

1985-08-01

Surface waves recorded at regional distances are used to study the source mechanisms of seven earthquakes in the western United States with magnitudes between 4.3 and 5.5. The source mechanisms of events in or on the margins of the Basin and Range show T-axis with an azimuth of N85°W +/- 16° and a plunge of 12° +/- 16°. Of the seven events, four have P-wave solutions that are inconsistent with surface-wave observations. Azimuths of the T-axis obtained from the surface-wave mechanisms and from the P-wave solutions differ by up to 45°. These events have dip-slip or oblique-slip mechanisms, and the source depths for three of the events are 5 km or less. Their source mechanisms and small magnitudes make identification of the P-wave first motion difficult due to poor signal-to-noise ratio of the initial P-wave and close arrivals of pP or sP with significant amplitude. We suggest that mis-identification of the P-wave first motion and distortion of the body-wave ray paths due to non-planar structure were sources of error in determining the nodal planes for these events.

Quantum mechanics/molecular mechanics modeling of photoelectron spectra: the carbon 1s core-electron binding energies of ethanol-water solutions.

PubMed

Löytynoja, T; Niskanen, J; Jänkälä, K; Vahtras, O; Rinkevicius, Z; Ågren, H

2014-11-20

Using ethanol-water solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solute-solvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics model-electrostatic, polarization, and van der Waals-with atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments.

Quantum mechanical study of solvent effects in a prototype S{sub N}2 reaction in solution: Cl{sup −} attack on CH{sub 3}Cl

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

Kuechler, Erich R.; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431; York, Darrin M., E-mail: york@biomaps.rutgers.edu

2014-02-07

The nucleophilic attack of a chloride ion on methyl chloride is an important prototype S{sub N}2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resultingmore » free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.« less

Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl

NASA Astrophysics Data System (ADS)

Kuechler, Erich R.; York, Darrin M.

2014-02-01

The nucleophilic attack of a chloride ion on methyl chloride is an important prototype SN2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.

Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl.

PubMed

Kuechler, Erich R; York, Darrin M

2014-02-07

The nucleophilic attack of a chloride ion on methyl chloride is an important prototype SN2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.

Homeostasis in the vertebrate lens: mechanisms of solute exchange

PubMed Central

Dahm, Ralf; van Marle, Jan; Quinlan, Roy A.; Prescott, Alan R.; Vrensen, Gijs F. J. M.

2011-01-01

The eye lens is avascular, deriving nutrients from the aqueous and vitreous humours. It is, however, unclear which mechanisms mediate the transfer of solutes between these humours and the lens' fibre cells (FCs). In this review, we integrate the published data with the previously unpublished ultrastructural, dye loading and magnetic resonance imaging results. The picture emerging is that solute transfer between the humours and the fibre mass is determined by four processes: (i) paracellular transport of ions, water and small molecules along the intercellular spaces between epithelial and FCs, driven by Na+-leak conductance; (ii) membrane transport of such solutes from the intercellular spaces into the fibre cytoplasm by specific carriers and transporters; (iii) gap-junctional coupling mediating solute flux between superficial and deeper fibres, Na+/K+-ATPase-driven efflux of waste products in the equator, and electrical coupling of fibres; and (iv) transcellular transfer via caveoli and coated vesicles for the uptake of macromolecules and cholesterol. There is evidence that the Na+-driven influx of solutes occurs via paracellular and membrane transport and the Na+/K+-ATPase-driven efflux of waste products via gap junctions. This micro-circulation is likely restricted to the superficial cortex and nearly absent beyond the zone of organelle loss, forming a solute exchange barrier in the lens. PMID:21402585

Effectiveness and Mechanism of Preoperative Lugol Solution for Reducing Thyroid Blood Flow in Patients with Euthyroid Graves' Disease.

PubMed

Huang, Shih-Ming; Liao, Wei-Ting; Lin, Chiou-Feng; Sun, H Sunny; Chow, Nan-Haw

2016-03-01

To reduce intraoperative and postoperative complications, using Lugol solution to preoperatively prepare patients with Graves' disease has (1) rapidly reduced the severity of thyrotoxicosis and (2) reduced the vascularity of the thyroid gland. The vascularity reduction normally accompanies reducing the severity of thyrotoxicosis. However, the effects and mechanism of Lugol solution for reducing blood flow have not been well investigated in the patients with euthyroid (normally functioning thyroid) Graves' disease. Twenty-five patients with euthyroid Graves' disease being preoperatively treated with Lugol solution for 10 days were measured, at baseline and on the operative day, for (1) superior thyroid artery blood flow; (2) systemic angiogenic factor (VEGF); and (3) systemic inflammatory factor [interleukin (IL)-16]. All three parameters were significantly (p < 0.0001) lower after 10 days of Lugol solution treatment. The average reductions were blood flow: 60% (0.294 vs. 0.117 L/min), serum VEGF: 55% (169.8 vs. 76.7 pg/mL), and serum IL-16: 50% (427.2 vs. 214.2; pg/mL). Lugol solution significantly reduced thyroid arterial blood flow, VEGF, and IL-16, even in patients with euthyroid Graves' disease. We recommend routine preoperative Lugol solution treatment for all patients with Graves' disease.