ACCEPT 2: A public library of cluster properties

NASA Astrophysics Data System (ADS)

Donahue, Megan

2012-09-01

The current public ACCEPT database of cluster properties includes radial profiles of Tx, n_elec, entropy, and cooling time. We propose to more than double the current number of clusters in ACCEPT and to expand the current suite of properties to include uniformly measured profiles of gas mass and hydrostatic equilibrium mass along with signatures of dynamical relaxation (centroid shift, power ratios, surface brightness concentration, temperature ratios) and global quantities such as core-excised Tx, Lx, and metallicities. We will explore the relationship between cool cores and dynamical relaxation, the reliability of hydrostatic mass profiles, and the dependence of the gas mass fraction on halo mass, redshift, and the degree of relaxation. ACCEPT2 will enable further community science.

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

PubMed Central

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

2016-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2016-07-01

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

A review of human factors challenges of complex adaptive systems: discovering and understanding chaos in human performance.

PubMed

Karwowski, Waldemar

2012-12-01

In this paper, the author explores a need for a greater understanding of the true nature of human-system interactions from the perspective of the theory of complex adaptive systems, including the essence of complexity, emergent properties of system behavior, nonlinear systems dynamics, and deterministic chaos. Human performance, more often than not, constitutes complex adaptive phenomena with emergent properties that exhibit nonlinear dynamical (chaotic) behaviors. The complexity challenges in the design and management of contemporary work systems, including service systems, are explored. Examples of selected applications of the concepts of nonlinear dynamics to the study of human physical performance are provided. Understanding and applications of the concepts of theory of complex adaptive and dynamical systems should significantly improve the effectiveness of human-centered design efforts of a large system of systems. Performance of many contemporary work systems and environments may be sensitive to the initial conditions and may exhibit dynamic nonlinear properties and chaotic system behaviors. Human-centered design of emergent human-system interactions requires application of the theories of nonlinear dynamics and complex adaptive system. The success of future human-systems integration efforts requires the fusion of paradigms, knowledge, design principles, and methodologies of human factors and ergonomics with those of the science of complex adaptive systems as well as modern systems engineering.

Dynamic granularity of imaging systems

DOE PAGES

Geissel, Matthias; Smith, Ian C.; Shores, Jonathon E.; ...

2015-11-04

Imaging systems that include a specific source, imaging concept, geometry, and detector have unique properties such as signal-to-noise ratio, dynamic range, spatial resolution, distortions, and contrast. Some of these properties are inherently connected, particularly dynamic range and spatial resolution. It must be emphasized that spatial resolution is not a single number but must be seen in the context of dynamic range and consequently is better described by a function or distribution. We introduce the “dynamic granularity” G dyn as a standardized, objective relation between a detector’s spatial resolution (granularity) and dynamic range for complex imaging systems in a given environmentmore » rather than the widely found characterization of detectors such as cameras or films by themselves. We found that this relation can partly be explained through consideration of the signal’s photon statistics, background noise, and detector sensitivity, but a comprehensive description including some unpredictable data such as dust, damages, or an unknown spectral distribution will ultimately have to be based on measurements. Measured dynamic granularities can be objectively used to assess the limits of an imaging system’s performance including all contributing noise sources and to qualify the influence of alternative components within an imaging system. Our article explains the construction criteria to formulate a dynamic granularity and compares measured dynamic granularities for different detectors used in the X-ray backlighting scheme employed at Sandia’s Z-Backlighter facility.« less

Crowding in Cellular Environments at an Atomistic Level from Computer Simulations

PubMed Central

2017-01-01

The effects of crowding in biological environments on biomolecular structure, dynamics, and function remain not well understood. Computer simulations of atomistic models of concentrated peptide and protein systems at different levels of complexity are beginning to provide new insights. Crowding, weak interactions with other macromolecules and metabolites, and altered solvent properties within cellular environments appear to remodel the energy landscape of peptides and proteins in significant ways including the possibility of native state destabilization. Crowding is also seen to affect dynamic properties, both conformational dynamics and diffusional properties of macromolecules. Recent simulations that address these questions are reviewed here and discussed in the context of relevant experiments. PMID:28666087

LTPP Computed Parameter: Dynamic Modulus

DOT National Transportation Integrated Search

2011-09-01

The dynamic modulus, |E*|, is a fundamental property that defines the stiffness characteristics of hot mix asphalt (HMA) mixtures as a function of loading rate and temperature. In spite of the demonstrated significance of |E*|, it is not included in ...

Structure and dynamics of the UO(2)(2+) ion in aqueous solution: an ab initio QMCF MD study.

PubMed

Frick, Robert J; Hofer, Thomas S; Pribil, Andreas B; Randolf, Bernhard R; Rode, Bernd M

2009-11-12

A comprehensive theoretical investigation on the structure and dynamics of the UO(2)(2+) ion in aqueous solution using double-zeta HF level quantum mechanical charge field molecular dynamics is presented. The quantum mechanical region includes two full layers of hydration and is embedded in a large box of explicitly treated water to achieve a realistic environment. A number of different functions, including segmential, radial, and angular distribution functions, are employed together with tilt- and Theta-angle distribution functions to describe the complex structural properties of this ion. These data were compared to recent experimental data obtained from LAXS and EXAFS and results of various theoretical calculations. Some properties were explained with the aid of charge distribution plots for the solute. The solvent dynamics around the ion were investigated using distance plots and mean ligand residence times and the results compared to experimental and theoretical data of related ions.

AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid MgxBi1-x Alloys

NASA Astrophysics Data System (ADS)

Hao, Qing-Hai; You, Yu-Wei; Kong, Xiang-Shan; Liu, C. S.

2013-03-01

The microscopic structure and dynamics of liquid MgxBi1-x(x = 0.5, 0.6, 0.7) alloys together with pure liquid Mg and Bi metals were investigated by means of ab initio molecular dynamics simulations. We present results of structure properties including pair correlation function, structural factor, bond-angle distribution function and bond order parameter, and their composition dependence. The dynamical and electronic properties have also been studied. The structure factor and pair correlation function are in agreement with the available experimental data. The calculated bond-angle distribution function and bond order parameter suggest that the stoichiometric composition Mg3Bi2 exhibits a different local structure order compared with other concentrations, which help us understand the appearance of the minimum electronic conductivity at this composition observed in previous experiments.

Machine learning for quantum dynamics: deep learning of excitation energy transfer properties

DOE PAGES

Häse, Florian; Kreisbeck, Christoph; Aspuru-Guzik, Alán

2017-01-01

Understanding the relationship between the structure of light-harvesting systems and their excitation energy transfer properties is of fundamental importance in many applications including the development of next generation photovoltaics.

Digit replacement: A generic map for nonlinear dynamical systems.

PubMed

García-Morales, Vladimir

2016-09-01

A simple discontinuous map is proposed as a generic model for nonlinear dynamical systems. The orbit of the map admits exact solutions for wide regions in parameter space and the method employed (digit manipulation) allows the mathematical design of useful signals, such as regular or aperiodic oscillations with specific waveforms, the construction of complex attractors with nontrivial properties as well as the coexistence of different basins of attraction in phase space with different qualitative properties. A detailed analysis of the dynamical behavior of the map suggests how the latter can be used in the modeling of complex nonlinear dynamics including, e.g., aperiodic nonchaotic attractors and the hierarchical deposition of grains of different sizes on a surface.

Liquid Dynamics in high melting materials studied by inelastic X-ray scattering

NASA Astrophysics Data System (ADS)

Sinn, Harald; Alatas, Ahmet; Said, Ayman; Alp, Esen E.; Price, David L.; Saboungi, Marie Louis; Scheunemann, Richard

2004-03-01

The transport properties of high melting materials are of interest for a variety of applications, including geo-sciences, nuclear waste confinement and aerospace technology. While traditional methods of measuring transport properties are often extremely difficult due to the high reactivity of the melts, the combination of containerless levitation and inelastic X-ray scattering offers new insights in the microscopic dynamics of these liquids. Data on the dynamic structure factor of liquid aluminum oxide and liquid boron between 2000-2800 degree Celsius are discussed and related to several macroscopic quantities like sound velocity, viscosity and diffusion.

Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations.

PubMed

Yokota, Yasuyuki; Miyamoto, Hiroo; Imanishi, Akihito; Takeya, Jun; Inagaki, Kouji; Morikawa, Yoshitada; Fukui, Ken-Ichi

2018-05-09

Electric double-layer transistors based on ionic liquid/organic semiconductor interfaces have been extensively studied during the past decade because of their high carrier densities at low operation voltages. Microscopic structures and the dynamics of ionic liquids likely determine the device performance; however, knowledge of these is limited by a lack of appropriate experimental tools. In this study, we investigated ionic liquid/organic semiconductor interfaces using molecular dynamics to reveal the microscopic properties of ionic liquids. The organic semiconductors include pentacene, rubrene, fullerene, and 7,7,8,8-tetracyanoquinodimethane (TCNQ). While ionic liquids close to the substrate always form the specific layered structures, the surface properties of organic semiconductors drastically alter the ionic dynamics. Ionic liquids at the fullerene interface behave as a two-dimensional ionic crystal because of the energy gain derived from the favorable electrostatic interaction on the corrugated periodic substrate.

Modeling and dynamic properties of dual-chamber solid and liquid mixture vibration isolator

NASA Astrophysics Data System (ADS)

Li, F. S.; Chen, Q.; Zhou, J. H.

2016-07-01

The dual-chamber solid and liquid mixture (SALiM) vibration isolator, mainly proposed for vibration isolation of heavy machines with low frequency, consists of four principle parts: SALiM working media including elastic elements and incompressible oil, multi-layers bellows container, rigid reservoir and the oil tube connecting the two vessels. The isolation system under study is governed by a two-degrees-of-freedom (2-DOF) nonlinear equation including quadratic damping. Simplifying the nonlinear damping into viscous damping, the equivalent stiffness and damping model is derived from the equation for the response amplitude. Theoretical analysis and numerical simulation reveal that the isolator's stiffness and damping have multiple properties with different parameters, among which the effects of exciting frequency, vibrating amplitude, quadratic damping coefficient and equivalent stiffness of the two chambers on the isolator's dynamics are discussed in depth. Based on the boundary characteristics of stiffness and damping and the main causes for stiffness hardening effect, improvement strategies are proposed to obtain better dynamic properties. At last, experiments were implemented and the test results were generally consistent with the theoretical ones, which verified the reliability of the nonlinear dynamic model.

Multidimensional proteomics for cell biology.

PubMed

Larance, Mark; Lamond, Angus I

2015-05-01

The proteome is a dynamic system in which each protein has interconnected properties - dimensions - that together contribute to the phenotype of a cell. Measuring these properties has proved challenging owing to their diversity and dynamic nature. Advances in mass spectrometry-based proteomics now enable the measurement of multiple properties for thousands of proteins, including their abundance, isoform expression, turnover rate, subcellular localization, post-translational modifications and interactions. Complementing these experimental developments are new data analysis, integration and visualization tools as well as data-sharing resources. Together, these advances in the multidimensional analysis of the proteome are transforming our understanding of various cellular and physiological processes.

Progress on Fault Mechanisms for Gear Transmissions in Coal Cutting Machines: From Macro to Nano Models.

PubMed

Jiang, Yu; Zhang, Xiaogang; Zhang, Chao; Li, Zhixiong; Sheng, Chenxing

2017-04-01

Numerical modeling has been recognized as the dispensable tools for mechanical fault mechanism analysis. Techniques, ranging from macro to nano levels, include the finite element modeling boundary element modeling, modular dynamic modeling, nano dynamic modeling and so forth. This work firstly reviewed the progress on the fault mechanism analysis for gear transmissions from the tribological and dynamic aspects. Literature review indicates that the tribological and dynamic properties were separately investigated to explore the fault mechanism in gear transmissions. However, very limited work has been done to address the links between the tribological and dynamic properties and scarce researches have been done for coal cutting machines. For this reason, the tribo-dynamic coupled model was introduced to bridge the gap between the tribological and dynamic models in fault mechanism analysis for gear transmissions in coal cutting machines. The modular dynamic modeling and nano dynamic modeling techniques are expected to establish the links between the tribological and dynamic models. Possible future research directions using the tribo dynamic coupled model were summarized to provide potential references for researchers in the field.

Molecular dynamics study of lipid bilayers modeling the plasma membranes of mouse hepatocytes and hepatomas.

PubMed

Andoh, Yoshimichi; Aoki, Noriyuki; Okazaki, Susumu

2016-02-28

Molecular dynamics (MD) calculations of lipid bilayers modeling the plasma membranes of normal mouse hepatocytes and hepatomas in water have been performed under physiological isothermal-isobaric conditions (310.15 K and 1 atm). The changes in the membrane properties induced by hepatic canceration were investigated and were compared with previous MD calculations included in our previous study of the changes in membrane properties induced by murine thymic canceration. The calculated model membranes for normal hepatocytes and hepatomas comprised 23 and 24 kinds of lipids, respectively. These included phosphatidylcholine, phosphatidylethanolamine, phosphatidylserine, phosphatidylinositol, sphingomyelin, lysophospholipids, and cholesterol. We referred to previously published experimental values for the mole fraction of the lipids adopted in the present calculations. The calculated structural and dynamic properties of the membranes such as lateral structure, order parameters, lateral self-diffusion constants, and rotational correlation times all showed that hepatic canceration causes plasma membranes to become more ordered laterally and less fluid. Interestingly, this finding contrasts with the less ordered structure and increased fluidity of plasma membranes induced by thymic canceration observed in our previous MD study.

Molecular dynamics study of lipid bilayers modeling the plasma membranes of mouse hepatocytes and hepatomas

NASA Astrophysics Data System (ADS)

Andoh, Yoshimichi; Aoki, Noriyuki; Okazaki, Susumu

2016-02-01

Molecular dynamics (MD) calculations of lipid bilayers modeling the plasma membranes of normal mouse hepatocytes and hepatomas in water have been performed under physiological isothermal-isobaric conditions (310.15 K and 1 atm). The changes in the membrane properties induced by hepatic canceration were investigated and were compared with previous MD calculations included in our previous study of the changes in membrane properties induced by murine thymic canceration. The calculated model membranes for normal hepatocytes and hepatomas comprised 23 and 24 kinds of lipids, respectively. These included phosphatidylcholine, phosphatidylethanolamine, phosphatidylserine, phosphatidylinositol, sphingomyelin, lysophospholipids, and cholesterol. We referred to previously published experimental values for the mole fraction of the lipids adopted in the present calculations. The calculated structural and dynamic properties of the membranes such as lateral structure, order parameters, lateral self-diffusion constants, and rotational correlation times all showed that hepatic canceration causes plasma membranes to become more ordered laterally and less fluid. Interestingly, this finding contrasts with the less ordered structure and increased fluidity of plasma membranes induced by thymic canceration observed in our previous MD study.

The replicator equation and other game dynamics

PubMed Central

Cressman, Ross; Tao, Yi

2014-01-01

The replicator equation is the first and most important game dynamics studied in connection with evolutionary game theory. It was originally developed for symmetric games with finitely many strategies. Properties of these dynamics are briefly summarized for this case, including the convergence to and stability of the Nash equilibria and evolutionarily stable strategies. The theory is then extended to other game dynamics for symmetric games (e.g., the best response dynamics and adaptive dynamics) and illustrated by examples taken from the literature. It is also extended to multiplayer, population, and asymmetric games. PMID:25024202

Molecular dynamics simulation of the ionic liquid N-octylpyridinium tetrafluoroborate and acetonitrile: Thermodynamic and structural properties

NASA Astrophysics Data System (ADS)

Zhou, Siwen; Zhu, Guanglai; Kang, Xianqu; Li, Qiang; Sha, Maolin; Cui, Zhifeng; Xu, Xinsheng

2018-06-01

Using molecular dynamics simulation, the research obtained the thermodynamic properties and microstructures of the mixture of N-octylpyridinium tetrafluoroborate and acetonitrile, including density, self-diffusion coefficients, excess properties, radial distribution functions (RDFs) and spatial distribution functions (SDFs). Both RDFs and SDFs indicate that the local microstructure of the polar region is different from the nonpolar region with different mole fraction of ionic liquids. Acetonitrile could increase the order of the polar regions. While with acetonitrile increasing, the orderliness of the nonpolar region increases firstly and then decreases. In relatively dilute solution, ionic liquids were dispersed to form small aggregates wrapped by acetonitrile.

Protein Allostery and Conformational Dynamics.

PubMed

Guo, Jingjing; Zhou, Huan-Xiang

2016-06-08

The functions of many proteins are regulated through allostery, whereby effector binding at a distal site changes the functional activity (e.g., substrate binding affinity or catalytic efficiency) at the active site. Most allosteric studies have focused on thermodynamic properties, in particular, substrate binding affinity. Changes in substrate binding affinity by allosteric effectors have generally been thought to be mediated by conformational transitions of the proteins or, alternatively, by changes in the broadness of the free energy basin of the protein conformational state without shifting the basin minimum position. When effector binding changes the free energy landscape of a protein in conformational space, the change affects not only thermodynamic properties but also dynamic properties, including the amplitudes of motions on different time scales and rates of conformational transitions. Here we assess the roles of conformational dynamics in allosteric regulation. Two cases are highlighted where NMR spectroscopy and molecular dynamics simulation have been used as complementary approaches to identify residues possibly involved in allosteric communication. Perspectives on contentious issues, for example, the relationship between picosecond-nanosecond local and microsecond-millisecond conformational exchange dynamics, are presented.

LOW MACH NUMBER MODELING OF CONVECTION IN HELIUM SHELLS ON SUB-CHANDRASEKHAR WHITE DWARFS. II. BULK PROPERTIES OF SIMPLE MODELS

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

Jacobs, A. M.; Zingale, M.; Nonaka, A.

2016-08-10

The dynamics of helium shell convection driven by nuclear burning establish the conditions for runaway in the sub-Chandrasekhar-mass, double-detonation model for SNe Ia, as well as for a variety of other explosive phenomena. We explore these convection dynamics for a range of white dwarf core and helium shell masses in three dimensions using the low Mach number hydrodynamics code MAESTRO. We present calculations of the bulk properties of this evolution, including time-series evolution of global diagnostics, lateral averages of the 3D state, and the global 3D state. We find a variety of outcomes, including quasi-equilibrium, localized runaway, and convective runaway.more » Our results suggest that the double-detonation progenitor model is promising and that 3D dynamic convection plays a key role.« less

Low Mach Number Modeling of Convection in Helium Shells on Sub-Chandrasekhar White Dwarfs. II. Bulk Properties of Simple Models

DOE PAGES

Jacobs, A. M.; Zingale, M.; Nonaka, A.; ...

2016-08-10

The dynamics of helium shell convection driven by nuclear burning establish the conditions for runaway in the sub-Chandrasekhar-mass, double-detonation model for SNe Ia, as well as for a variety of other explosive phenomena. In this paper, we explore these convection dynamics for a range of white dwarf core and helium shell masses in three dimensions using the low Mach number hydrodynamics code MAESTRO. We present calculations of the bulk properties of this evolution, including time-series evolution of global diagnostics, lateral averages of the 3D state, and the global 3D state. We find a variety of outcomes, including quasi-equilibrium, localized runaway,more » and convective runaway. Finally, our results suggest that the double-detonation progenitor model is promising and that 3D dynamic convection plays a key role.« less

Effects of stochastic sodium channels on extracellular excitation of myelinated nerve fibers.

PubMed

Mino, Hiroyuki; Grill, Warren M

2002-06-01

The effects of the stochastic gating properties of sodium channels on the extracellular excitation properties of mammalian nerve fibers was determined by computer simulation. To reduce computation time, a hybrid multicompartment cable model including five central nodes of Ranvier containing stochastic sodium channels and 16 flanking nodes containing detenninistic membrane dynamics was developed. The excitation properties of the hybrid cable model were comparable with those of a full stochastic cable model including 21 nodes of Ranvier containing stochastic sodium channels, indicating the validity of the hybrid cable model. The hybrid cable model was used to investigate whether or not the excitation properties of extracellularly activated fibers were influenced by the stochastic gating of sodium channels, including spike latencies, strength-duration (SD), current-distance (IX), and recruitment properties. The stochastic properties of the sodium channels in the hybrid cable model had the greatest impact when considering the temporal dynamics of nerve fibers, i.e., a large variability in latencies, while they did not influence the SD, IX, or recruitment properties as compared with those of the conventional deterministic cable model. These findings suggest that inclusion of stochastic nodes is not important for model-based design of stimulus waveforms for activation of motor nerve fibers. However, in cases where temporal fine structure is important, for example in sensory neural prostheses in the auditory and visual systems, the stochastic properties of the sodium channels may play a key role in the design of stimulus waveforms.

Dynamic large eddy simulation: Stability via realizability

NASA Astrophysics Data System (ADS)

Mokhtarpoor, Reza; Heinz, Stefan

2017-10-01

The concept of dynamic large eddy simulation (LES) is highly attractive: such methods can dynamically adjust to changing flow conditions, which is known to be highly beneficial. For example, this avoids the use of empirical, case dependent approximations (like damping functions). Ideally, dynamic LES should be local in physical space (without involving artificial clipping parameters), and it should be stable for a wide range of simulation time steps, Reynolds numbers, and numerical schemes. These properties are not trivial, but dynamic LES suffers from such problems over decades. We address these questions by performing dynamic LES of periodic hill flow including separation at a high Reynolds number Re = 37 000. For the case considered, the main result of our studies is that it is possible to design LES that has the desired properties. It requires physical consistency: a PDF-realizable and stress-realizable LES model, which requires the inclusion of the turbulent kinetic energy in the LES calculation. LES models that do not honor such physical consistency can become unstable. We do not find support for the previous assumption that long-term correlations of negative dynamic model parameters are responsible for instability. Instead, we concluded that instability is caused by the stable spatial organization of significant unphysical states, which are represented by wall-type gradient streaks of the standard deviation of the dynamic model parameter. The applicability of our realizability stabilization to other dynamic models (including the dynamic Smagorinsky model) is discussed.

Thermophysical properties of liquid UO2, ZrO2 and corium by molecular dynamics and predictive models

NASA Astrophysics Data System (ADS)

Kim, Woong Kee; Shim, Ji Hoon; Kaviany, Massoud

2017-08-01

Predicting the fate of accident-melted nuclear fuel-cladding requires the understanding of the thermophysical properties which are lacking or have large scatter due to high-temperature experimental challenges. Using equilibrium classical molecular dynamics (MD), we predict the properties of melted UO2 and ZrO2 and compare them with the available experimental data and the predictive models. The existing interatomic potential models have been developed mainly for the polymorphic solid phases of these oxides, so they cannot be used to predict all the properties accurately. We compare and decipher the distinctions of those MD predictions using the specific property-related autocorrelation decays. The predicted properties are density, specific heat, heat of fusion, compressibility, viscosity, surface tension, and the molecular and electronic thermal conductivities. After the comparisons, we provide readily usable temperature-dependent correlations (including UO2-ZrO2 compounds, i.e. corium melt).

Effect of dynamic high pressure on technological properties of cashew tree gum (Anacardium occidentale L.).

PubMed

Porto, Bruna Castro; Augusto, Pedro E D; Terekhov, Anton; Hamaker, Bruce R; Cristianini, Marcelo

2015-09-20

Dynamic high pressure (DHP) appears to be an alternative approach to physical modification of polysaccharides aimed improving their technological properties. Therefore, its effect on the functional properties of polysaccharides (i.e., oil absorption capacity, emulsifier, and rheology) needs to be investigated. Cashew tree gum (CG) is a biological macromolecule that has been proposed to be used as an emulsifier in beverage emulsions. To the best of our knowledge, none of the articles in the literature investigates the effect of DHP on the CG properties. This work presents a study on the evaluation of the effects of DHP on functional characteristics of CG, including rheological properties, molecular weight, glycosyl-linkage analysis, solubility, swelling and oil absorption capacity (OAC). The results suggest that DHP is able to modify the technological properties of cashew tree gum (increasing solubility and decreasing apparent viscosity). Copyright © 2015 Elsevier Ltd. All rights reserved.

Flexible aircraft dynamic modeling for dynamic analysis and control synthesis

NASA Technical Reports Server (NTRS)

Schmidt, David K.

1989-01-01

The linearization and simplification of a nonlinear, literal model for flexible aircraft is highlighted. Areas of model fidelity that are critical if the model is to be used for control system synthesis are developed and several simplification techniques that can deliver the necessary model fidelity are discussed. These techniques include both numerical and analytical approaches. An analytical approach, based on first-order sensitivity theory is shown to lead not only to excellent numerical results, but also to closed-form analytical expressions for key system dynamic properties such as the pole/zero factors of the vehicle transfer-function matrix. The analytical results are expressed in terms of vehicle mass properties, vibrational characteristics, and rigid-body and aeroelastic stability derivatives, thus leading to the underlying causes for critical dynamic characteristics.

Measurements of Some Properties on Non-Hookean Springs.

ERIC Educational Resources Information Center

Lancaster, G.

1983-01-01

Describes an experiment in which static/dynamic properties of a helical, steel spring are investigated. During the experiment students discover that the behavior of the springs is non-Hookean at small loads. Background information (including static deflection and period of oscillation) and typical results are provided. (JM)

Classical continuum theory limits to determine the size-dependency of mechanical properties of GaN NWs

NASA Astrophysics Data System (ADS)

Zamani Kouhpanji, Mohammad Reza; Behzadirad, Mahmoud; Busani, Tito

2017-12-01

We used the stable strain gradient theory including acceleration gradients to investigate the classical and nonclassical mechanical properties of gallium nitride (GaN) nanowires (NWs). We predicted the static length scales, Young's modulus, and shear modulus of the GaN NWs from the experimental data. Combining these results with atomic simulations, we also found the dynamic length scale of the GaN NWs. Young's modulus, shear modulus, static, and dynamic length scales were found to be 318 GPa, 131 GPa, 8 nm, and 8.9 nm, respectively, usable for demonstrating the static and dynamic behaviors of GaN NWs having diameters from a few nm to bulk dimensions. Furthermore, the experimental data were analyzed with classical continuum theory (CCT) and compared with the available literature to illustrate the size-dependency of the mechanical properties of GaN NWs. This practice resolves the previous published discrepancies that happened due to the limitations of CCT used for determining the mechanical properties of GaN NWs and their size-dependency.

Solvation and Dynamics of Sodium and Potassium in Ethylene Carbonate from ab Initio Molecular Dynamics Simulations

DOE PAGES

Pham, Tuan Anh; Kweon, Kyoung E.; Samanta, Amit; ...

2017-09-18

The development of sodium and potassium batteries offers a promising way to meet the scaling and cost challenges of energy storage. However, compared to Li +, several intrinsic properties of Na + and K +, including their solvation and dynamics in typical organic electrolytes utilized in battery applications, are less well-understood. Here in this paper, we report a systematic investigation of Na + and K + in ethylene carbonate (EC) using first-principles molecular dynamics simulations. Our simulations reveal significant differences in the solvation structure and dynamical properties of Na + and K + compared to Li +. We find that,more » in contrast to Li + which exhibits a well-defined first solvation shell, the larger Na+ and K+ ions show more disordered and flexible solvation structures. These differences in solvation were found to significantly influence the ion dynamics, leading to larger diffusion coefficients of Na + and K + compared to Li +. Our simulations also reveal a clear and interesting analog in the behavior of the ions in EC and aqueous environments, particularly in the specific ion effects on the solvent dynamics. Lastly, this work provides fundamental understanding of the intrinsic properties of Na + and K + in organic electrolytes, which may ultimately influence the intercalation mechanism at the electrode–electrolyte interface and therefore battery performance, lifetime, and safety.« less

Dynamical Evolution of Properties for Atom and Field in the Process of Two-Photon Absorption and Emission Between Atomic Levels

NASA Astrophysics Data System (ADS)

Wang, Jian-ming; Xu, Xue-xiang

2018-04-01

Using dressed state method, we cleverly solve the dynamics of atom-field interaction in the process of two-photon absorption and emission between atomic levels. Here we suppose that the atom is initially in the ground state and the optical field is initially in Fock state, coherent state or thermal state, respectively. The properties of the atom, including the population in excited state and ground state, the atom inversion, and the properties for optical field, including the photon number distribution, the mean photon number, the second-order correlation function and the Wigner function, are discussed in detail. We derive their analytical expressions and then make numerical analysis for them. In contrast with Jaynes-Cummings model, some similar results, such as quantum Rabi oscillation, revival and collapse, are also exhibit in our considered model. Besides, some novel nonclassical states are generated.

Quantitative measurement of intracellular protein dynamics using photobleaching or photoactivation of fluorescent proteins.

PubMed

Matsuda, Tomoki; Nagai, Takeharu

2014-12-01

Unlike in vitro protein dynamics, intracellular protein dynamics are intricately regulated by protein-protein interactions or interactions between proteins and other cellular components, including nucleic acids, the plasma membrane and the cytoskeleton. Alteration of these dynamics plays a crucial role in physiological phenomena such as gene expression and cell division. Live-cell imaging via microscopy with the inherent properties of fluorescent proteins, i.e. photobleaching and photoconversion, or fluorescence correlation spectroscopy, provides insight into the movement of proteins and their interactions with cellular components. This article reviews techniques based on photo-induced changes in the physicochemical properties of fluorescent proteins to measure protein dynamics inside living cells, and it also discusses the strengths and weaknesses of these techniques. © The Author 2014. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method

DOE PAGES

Chen, Mohan; Vella, Joseph R.; Panagiotopoulos, Athanassios Z.; ...

2015-04-08

The structure and dynamics of liquid lithium are studied using two simulation methods: orbital-free (OF) first-principles molecular dynamics (MD), which employs OF density functional theory (DFT), and classical MD utilizing a second nearest-neighbor embedded-atom method potential. The properties we studied include the dynamic structure factor, the self-diffusion coefficient, the dispersion relation, the viscosity, and the bond angle distribution function. Our simulation results were compared to available experimental data when possible. Each method has distinct advantages and disadvantages. For example, OFDFT gives better agreement with experimental dynamic structure factors, yet is more computationally demanding than classical simulations. Classical simulations can accessmore » a broader temperature range and longer time scales. The combination of first-principles and classical simulations is a powerful tool for studying properties of liquid lithium.« less

Thermochemical characterization of some thermally stable thermoplastic and thermoset polymers

NASA Technical Reports Server (NTRS)

Kourtides, D. A.; Gilwee, W. J., Jr.; Parker, J. A.

1979-01-01

The thermochemical and flammability properties of some thermally stable polymers considered for use in aircraft interiors are described. The properties studied include: (1) thermomechanical properties such as glass transition and melt temperature; (2) dynamic thermogravimetric analysis in anaerobic environment; (3) flammability properties such as oxygen index, flame spread, and smoke evolution; and (4) selected physical properties. The thermoplastic polymers evaluated include polyphenylene sulfide, polyaryl sulfone, 9,9-bis(4-hydroxyphenyl)-fluorene polycarbonate-poly(dimethylsiloxane) and polyether sulfone. The thermoset polymers evaluated include epoxy, bismaleimide, a modified phenolic, and polyaromatic melamine resin. These resins were primarily used in the fabrication of glass-reinforced prepregs for the construction of experimental panels. Test results and relative rankings of some of the flammability parameters are presented, and the relationship of the molecular structure, char yield, and flammability properties of these polymers are discussed.

Characterization of flammability properties of some thermoplastic and thermoset resins. [for aircraft interiors

NASA Technical Reports Server (NTRS)

Kourtides, D. A.; Parker, J. A.

1978-01-01

The thermochemical and flammability properties of some thermally stable polymers considered for use in aircraft interiors are described. The properties studied include: (1) thermomechanical properties such as glass transition and melt temperature; (2) dynamic thermogravimetric analysis in anaerobic environment; (3) flammability properties such as oxygen index, flame spread, and smoke evolution; and (4) selected physical properties. The thermoplastic polymers evaluated included polyphenylene sulfide, polyaryl sulfone, 9,9-bis(4-hydroxyphenyl)-fluorene polycarbonate-poly(dimethylsiloxane) and polyether sulfone. The thermoset polymers evaluated included epoxy, bismaleimide, a modified phenolic and polyaromatic melamine resin. These resins were primarily used in the fabrication of glass reinforced prepregs for the construction of experimental panels. Test results and relative rankings of some of the flammability parameters are presented and the relationship of the molecular structure, char yield, and flammability properties of these polymers are discussed.

Cellular dynamical mechanisms for encoding the time and place of events along spatiotemporal trajectories in episodic memory.

PubMed

Hasselmo, Michael E; Giocomo, Lisa M; Brandon, Mark P; Yoshida, Motoharu

2010-12-31

Understanding the mechanisms of episodic memory requires linking behavioral data and lesion effects to data on the dynamics of cellular membrane potentials and population interactions within brain regions. Linking behavior to specific membrane channels and neurochemicals has implications for therapeutic applications. Lesions of the hippocampus, entorhinal cortex and subcortical nuclei impair episodic memory function in humans and animals, and unit recording data from these regions in behaving animals indicate episodic memory processes. Intracellular recording in these regions demonstrates specific cellular properties including resonance, membrane potential oscillations and bistable persistent spiking that could underlie the encoding and retrieval of episodic trajectories. A model presented here shows how intrinsic dynamical properties of neurons could mediate the encoding of episodic memories as complex spatiotemporal trajectories. The dynamics of neurons allow encoding and retrieval of unique episodic trajectories in multiple continuous dimensions including temporal intervals, personal location, the spatial coordinates and sensory features of perceived objects and generated actions, and associations between these elements. The model also addresses how cellular dynamics could underlie unit firing data suggesting mechanisms for coding continuous dimensions of space, time, sensation and action. Copyright © 2010 Elsevier B.V. All rights reserved.

Cellular dynamical mechanisms for encoding the time and place of events along spatiotemporal trajectories in episodic memory

PubMed Central

Hasselmo, Michael E.; Giocomo, Lisa M.; Yoshida, Motoharu

2010-01-01

Understanding the mechanisms of episodic memory requires linking behavioural data and lesion effects to data on the dynamics of cellular membrane potentials and population interactions within these brain regions. Linking behavior to specific membrane channels and neurochemicals has implications for therapeutic applications. Lesions of the hippocampus, entorhinal cortex and subcortical nuclei impair episodic memory function in humans and animals, and unit recording data from these regions in behaving animals indicate episodic memory processes. Intracellular recording in these regions demonstrates specific cellular properties including resonance, membrane potential oscillations and bistable persistent spiking that could underlie the encoding and retrieval of episodic trajectories. A model presented here shows how intrinsic dynamical properties of neurons could mediate the encoding of episodic memories as complex spatiotemporal trajectories. The dynamics of neurons allow encoding and retrieval of unique episodic trajectories in multiple continuous dimensions including temporal intervals, personal location, the spatial coordinates and sensory features of perceived objects and generated actions, and associations between these elements. The model also addresses how cellular dynamics could underlie unit firing data suggesting mechanisms for coding continuous dimensions of space, time, sensation and action. PMID:20018213

First-Principle Simulations of Water

NASA Astrophysics Data System (ADS)

Schwegler, Eric

2004-03-01

The structural and dynamical properties of water are investigated with a series of first-principle and classical molecular dynamics simulations. A number of effects that can influence the simulated properties of water will be discussed including temperature, intramolecular flexibility [1], and the quantum nature of protons. This work was performed under the auspices of the U.S. Dept. of Energy at the University of California/Lawrence Livermore National Laboratory under contract no. W-7405-Eng-48. [1] M. Allesch, E. Schwegler, G. Galli, F. Gygi, J. Chem. Phys. in press 2004.

Development of a Coupled Framework for Simulating Interactive Effects of Frozen Soil Hydrological Dynamics in Permafrost Regions

DTIC Science & Technology

2013-11-01

Permafrost Input Database Geology, Lithologic Data, Snow Cover, Air Temperature, Ground Temperatures, Vegetation Precipitation Soil Properties GIPL...be found in Nicolsky et al. (2007). Required input data include climate data, snow cover, soil thermal properties, lithological data, and vegetative

Inferring Fault Frictional and Reservoir Hydraulic Properties From Injection-Induced Seismicity

NASA Astrophysics Data System (ADS)

Jagalur-Mohan, Jayanth; Jha, Birendra; Wang, Zheng; Juanes, Ruben; Marzouk, Youssef

2018-02-01

Characterizing the rheological properties of faults and the evolution of fault friction during seismic slip are fundamental problems in geology and seismology. Recent increases in the frequency of induced earthquakes have intensified the need for robust methods to estimate fault properties. Here we present a novel approach for estimation of aquifer and fault properties, which combines coupled multiphysics simulation of injection-induced seismicity with adaptive surrogate-based Bayesian inversion. In a synthetic 2-D model, we use aquifer pressure, ground displacements, and fault slip measurements during fluid injection to estimate the dynamic fault friction, the critical slip distance, and the aquifer permeability. Our forward model allows us to observe nonmonotonic evolutions of shear traction and slip on the fault resulting from the interplay of several physical mechanisms, including injection-induced aquifer expansion, stress transfer along the fault, and slip-induced stress relaxation. This interplay provides the basis for a successful joint inversion of induced seismicity, yielding well-informed Bayesian posterior distributions of dynamic friction and critical slip. We uncover an inverse relationship between dynamic friction and critical slip distance, which is in agreement with the small dynamic friction and large critical slip reported during seismicity on mature faults.

Dynamic Loading and Characterization of Fiber-Reinforced Composites

NASA Astrophysics Data System (ADS)

Sierakowski, Robert L.; Chaturvedi, Shive K.

1997-02-01

Emphasizing polymer based fiber-reinforced composites, this book is designed to provide readers with a significant understanding of the complexities involved in characterizing dynamic events and the corresponding response of advanced fiber composite materials and structures. These elements include dynamic loading devices, material properties characterization, analytical and experimental techniques to assess the damage and failure modes associated with various dynamic loading events. Concluding remarks are presented throughout the text which summarize key points and raise issues related to important research needed.

Green's Functions from Real-Time Bold-Line Monte Carlo Calculations: Spectral Properties of the Nonequilibrium Anderson Impurity Model

NASA Astrophysics Data System (ADS)

Cohen, Guy; Gull, Emanuel; Reichman, David R.; Millis, Andrew J.

2014-04-01

The nonequilibrium spectral properties of the Anderson impurity model with a chemical potential bias are investigated within a numerically exact real-time quantum Monte Carlo formalism. The two-time correlation function is computed in a form suitable for nonequilibrium dynamical mean field calculations. Additionally, the evolution of the model's spectral properties are simulated in an alternative representation, defined by a hypothetical but experimentally realizable weakly coupled auxiliary lead. The voltage splitting of the Kondo peak is confirmed and the dynamics of its formation after a coupling or gate quench are studied. This representation is shown to contain additional information about the dot's population dynamics. Further, we show that the voltage-dependent differential conductance gives a reasonable qualitative estimate of the equilibrium spectral function, but significant qualitative differences are found including incorrect trends and spurious temperature dependent effects.

A Prediction of the Damping Properties of Hindered Phenol AO-60/polyacrylate Rubber (AO-60/ACM) Composites through Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

Yang, Da-Wei; Zhao, Xiu-Ying; Zhang, Geng; Li, Qiang-Guo; Wu, Si-Zhu

2016-05-01

Molecule dynamics (MD) simulation, a molecular-level method, was applied to predict the damping properties of AO-60/polyacrylate rubber (AO-60/ACM) composites before experimental measures were performed. MD simulation results revealed that two types of hydrogen bond, namely, type A (AO-60) -OH•••O=C- (ACM), type B (AO-60) - OH•••O=C- (AO-60) were formed. Then, the AO-60/ACM composites were fabricated and tested to verify the accuracy of the MD simulation through dynamic mechanical thermal analysis (DMTA). DMTA results showed that the introduction of AO-60 could remarkably improve the damping properties of the composites, including the increase of glass transition temperature (Tg) alongside with the loss factor (tan δ), also indicating the AO-60/ACM(98/100) had the best damping performance amongst the composites which verified by the experimental.

An Assessment of Molecular Dynamic Force Fields for Silica for Use in Simulating Laser Damage Mitigation

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

Soules, T F; Gilmer, G H; Matthews, M J

2010-10-21

We compare force fields (FF's) that have been used in molecular dynamic (MD) simulations of silica in order to assess their applicability for use in simulating IR-laser damage mitigation. Although pairwise FF?s obtained by fitting quantum mechanical calculations such as the BKS and CHIK potentials have been shown to reproduce many of the properties of silica including the stability of silica polymorphs and the densification of the liquid, we show that melting temperatures and fictive temperatures are much too high. Softer empirical force fields give liquid and glass properties at experimental temperatures but may not predict all properties important tomore » laser mitigation experiments.« less

A comparison of dynamic mechanical properties of processing-tomato peel as affected by hot lye and infrared radiation heating for peeling

USDA-ARS?s Scientific Manuscript database

This study investigated the viscoelastic characteristics of tomato skins subjected to conventional hot lye peeling and emerging infrared-dry peeling by using dynamic mechanical analysis (DMA). Three DMA testing modes, including temperature ramp, frequency sweep, and creep behavior test, were conduct...

From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics

NASA Astrophysics Data System (ADS)

Kreis, Karsten; Kremer, Kurt; Potestio, Raffaello; Tuckerman, Mark E.

2017-12-01

Path integral-based methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical simulations. To reduce this numerical effort, we recently proposed a method, based on a rigorous Hamiltonian formulation, which restricts the quantum modeling to a small but relevant spatial region within a larger reservoir where particles are treated classically. In this work, we extend this idea and show how it can be implemented along with state-of-the-art path integral simulation techniques, including path-integral molecular dynamics, which allows for the calculation of quantum statistical properties, and ring-polymer and centroid molecular dynamics, which allow the calculation of approximate quantum dynamical properties. To this end, we derive a new integration algorithm that also makes use of multiple time-stepping. The scheme is validated via adaptive classical-path-integral simulations of liquid water. Potential applications of the proposed multiresolution method are diverse and include efficient quantum simulations of interfaces as well as complex biomolecular systems such as membranes and proteins.

A Finite-Element Method Model of Soft Tissue Response to Impulsive Acoustic Radiation Force

PubMed Central

Palmeri, Mark L.; Sharma, Amy C.; Bouchard, Richard R.; Nightingale, Roger W.; Nightingale, Kathryn R

2010-01-01

Several groups are studying acoustic radiation force and its ability to image the mechanical properties of tissue. Acoustic radiation force impulse (ARFI) imaging is one modality using standard diagnostic ultrasound scanners to generate localized, impulsive, acoustic radiation forces in tissue. The dynamic response of tissue is measured via conventional ultrasonic speckle-tracking methods and provides information about the mechanical properties of tissue. A finite-element method (FEM) model has been developed that simulates the dynamic response of tissues, with and without spherical inclusions, to an impulsive acoustic radiation force excitation from a linear array transducer. These FEM models were validated with calibrated phantoms. Shear wave speed, and therefore elasticity, dictates tissue relaxation following ARFI excitation, but Poisson’s ratio and density do not significantly alter tissue relaxation rates. Increased acoustic attenuation in tissue increases the relative amount of tissue displacement in the near field compared with the focal depth, but relaxation rates are not altered. Applications of this model include improving image quality, and distilling material and structural information from tissue’s dynamic response to ARFI excitation. Future work on these models includes incorporation of viscous material properties and modeling the ultrasonic tracking of displaced scatterers. PMID:16382621

Biophysics and dynamics of natural and engineered stem cell microenvironments.

PubMed

Keung, Albert J; Healy, Kevin E; Kumar, Sanjay; Schaffer, David V

2010-01-01

Stem cells are defined by their ability to self-renew and to differentiate into one or more mature lineages, and they reside within natural niches in many types of adult and embryonic tissues that present them with complex signals to regulate these two hallmark properties. The diverse nature of these in vivo microenvironments raises important questions about the microenvironmental cues regulating stem cell plasticity, and the stem cell field has built a strong foundation of knowledge on the biochemical identities and regulatory effects of the soluble, cellular, and extracellular matrix factors surrounding stem cells through the isolation and culture of stem cells in vitro within microenvironments that, in effect, emulate the properties of the natural niche. Recent work, however, has expanded the field's perspective to include biophysical and dynamic characteristics of the microenvironment. These include biomechanical characteristics such as elastic modulus, shear force, and cyclic strain; architectural properties such as geometry, topography, and dimensionality; and dynamic structures and ligand profiles. We will review how these microenvironmental characteristics have been shown to regulate stem cell fate and discuss future research directions that may help expand our current understanding of stem cell biology and aid its application to regenerative medicine.

Research in the aerospace physical sciences

NASA Technical Reports Server (NTRS)

Whitehurst, R. N.

1973-01-01

Research efforts are reported in various areas including dynamics of thin films, polymer chemistry, mechanical and chemical properties of materials, radar system engineering, stabilization of lasers, and radiation damage of organic crystals. Brief summaries of research accomplished and literature citations are included.

Evolution of Excited-State Dynamics in Periodic Au 28, Au 36, Au 44, and Au 52 Nanoclusters

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

Zhou, Meng; Zeng, Chenjie; Sfeir, Matthew Y.

An understanding of the correlation between the atomic structure and optical properties of gold nanoclusters is essential for exploration of their functionalities and applications involving light harvesting and electron transfer. We report the femto-nanosecond excited state dynamics of a periodic series of face-centered cubic (FCC) gold nanoclusters (including Au 28, Au 36, Au 44, and Au 52), which exhibit a set of unique features compared with other similar sized clusters. Molecular-like ultrafast S n → S 1 internal conversions (i.e., radiationless electronic transitions) are observed in the relaxation dynamics of FCC periodic series. Excited-state dynamics with near-HOMO–LUMO gap excitation lacksmore » ultrafast decay component, and only the structural relaxation dominates in the dynamical process, which proves the absence of core–shell relaxation. Interestingly, both the relaxation of the hot carriers and the band-edge carrier recombination become slower as the size increases. The evolution in excited-state properties of this FCC series offers new insight into the structure-dependent properties of metal nanoclusters, which will benefit their optical energy harvesting and photocatalytic applications.« less

Molecular dynamics study of the conformational properties of cyclohexadecane

NASA Astrophysics Data System (ADS)

Zhang, Renshi; Mattice, Wayne L.

1993-06-01

Molecular dynamics has been used for the first time for the study of the conformational properties of cyclohexadecane, c-C16H32. By analyzing a long molecular dynamics trajectory (14.5 ns) at 450 K, equilibrium statistics such as the relative populations of different isomeric conformers and the probability ratios, p(gt)/p(tt), p(gg)/p(tt), and p(gg)/p(gtg), of different conformational segments, have been studied. The dynamic properties including the transition modes of gauche migration and gauche-pair creation, which have been reported before in n-alkanes, and the auto- and cross-correlations of the bond dihedral angles, have also been obtained. It was possible to make direct comparisons on some of the statistics with theory and experiment. Most of the results extracted from the molecular dynamics trajectory lie in between previously reported experimental and theoretical values. Many previously predicted conformers have been confirmed by our simulations. The results of the population probability of the most populated conformer seems to suggest that an earlier discrepancy between the theoretical works and an experimental work originates from insufficient samplings in earlier theoretical works, rather than from their inaccurate force field.

Evolution of Excited-State Dynamics in Periodic Au 28, Au 36, Au 44, and Au 52 Nanoclusters

DOE PAGES

Zhou, Meng; Zeng, Chenjie; Sfeir, Matthew Y.; ...

2017-08-10

An understanding of the correlation between the atomic structure and optical properties of gold nanoclusters is essential for exploration of their functionalities and applications involving light harvesting and electron transfer. We report the femto-nanosecond excited state dynamics of a periodic series of face-centered cubic (FCC) gold nanoclusters (including Au 28, Au 36, Au 44, and Au 52), which exhibit a set of unique features compared with other similar sized clusters. Molecular-like ultrafast S n → S 1 internal conversions (i.e., radiationless electronic transitions) are observed in the relaxation dynamics of FCC periodic series. Excited-state dynamics with near-HOMO–LUMO gap excitation lacksmore » ultrafast decay component, and only the structural relaxation dominates in the dynamical process, which proves the absence of core–shell relaxation. Interestingly, both the relaxation of the hot carriers and the band-edge carrier recombination become slower as the size increases. The evolution in excited-state properties of this FCC series offers new insight into the structure-dependent properties of metal nanoclusters, which will benefit their optical energy harvesting and photocatalytic applications.« less

The joy of transient chaos.

PubMed

Tél, Tamás

2015-09-01

We intend to show that transient chaos is a very appealing, but still not widely appreciated, subfield of nonlinear dynamics. Besides flashing its basic properties and giving a brief overview of the many applications, a few recent transient-chaos-related subjects are introduced in some detail. These include the dynamics of decision making, dispersion, and sedimentation of volcanic ash, doubly transient chaos of undriven autonomous mechanical systems, and a dynamical systems approach to energy absorption or explosion.

Dynamical Systems Approach to Endothelial Heterogeneity

PubMed Central

Regan, Erzsébet Ravasz; Aird, William C.

2012-01-01

Rationale Objective Here we reexamine our current understanding of the molecular basis of endothelial heterogeneity. We introduce multistability as a new explanatory framework in vascular biology. Methods We draw on the field of non-linear dynamics to propose a dynamical systems framework for modeling multistability and its derivative properties, including robustness, memory, and plasticity. Conclusions Our perspective allows for both a conceptual and quantitative description of system-level features of endothelial regulation. PMID:22723222

Effects of nanoscale aggregation on mechanical properties and local dynamics of precise acid- and ion-containing polymers

NASA Astrophysics Data System (ADS)

Middleton, Luri Robert

Acid- and ion-containing polymers have interchain interactions that alter polymer behavior at the nano, micro, and bulk length scales. Strong secondary-bonds act as thermo-reversible physical crosslinks between chains which drive self-assembly. Tuning theses interactions can modify bulk polymer properties including stiffness, toughness, melt viscosity, resilience, clarity, abrasion resistance and puncture resistance. Furthermore, understanding and improving the relevant factors that control transport properties would have vast implications on developing solid polymer electrolytes (SPEs) for technologically important applications including water desalination, ion exchange membranes and microelectronics. This thesis explores the structure - processing - morphology - property relationships of acid and ionic functionalized polymers. Improvements in synthetic techniques and advancements in characterization methods have enabled new studies of associating polymer systems. Synthesis of entangled, high molecular weight, linear polyethylene (PE) chains functionalized with interacting pendant groups (acidic or ionic) placed periodically along the polymer backbone represent a new class of associating polymers. These polymers with periodic distributions of acid groups are much more homogenous than the commercially available polymers. Previous studies of these polymers with greater structural homogeneity revealed great variety in morphologies of the nano-aggregated polar groups within the non-polar polymer matrix. This thesis correlated the morphologies with bulk properties through real-time X-ray scattering and tensile deformation at a range of temperatures and sample compositions. New, transient morphologies and hierarchical morphologies were observed which coincided with unusual tensile strain hardening. These results indicate that improvements in synthetic control of polymers can enhance physical properties such as tensile strain-hardening, through cooperative bonding between chains. The structural regularity of precise polyethylenes also enables robust comparisons between experiments and computer simulations. At pico- to nano-seconds time scales and length scales of polymer and aggregate dynamics, neutron scattering and molecular dynamics simulations were combined to extend the knowledge of the molecular-level aggregated polymer dynamics. These experiments provide a baseline for future studies of ion-conduction in associating polymer melts.

Current problems in the dynamics and design of mechanisms and machines

NASA Astrophysics Data System (ADS)

Kestel'Man, V. N.

The papers contained in this volume deal with possible ways of improving the dynamic and structural properties of machines and mechanisms and also with problems associated with the design of aircraft equipment. Topics discussed include estimation of the stressed state of a model of an orbital film structure, a study of the operation of an aerodynamic angle transducer in flow of a hot gas, calculation of the efficiency of aircraft gear drives, and dynamic accuracy of a controlled manipulator. Papers are also presented on optimal synthesis of mechanical systems with variable properties, synthesis of mechanisms using initial kinematic chains, and using shape memory materials in the design of machines and mechanisms. (For individual items see A93-31202 to A93-31214)

Dynamics of proteins aggregation. II. Dynamic scaling in confined media

NASA Astrophysics Data System (ADS)

Zheng, Size; Shing, Katherine S.; Sahimi, Muhammad

2018-03-01

In this paper, the second in a series devoted to molecular modeling of protein aggregation, a mesoscale model of proteins together with extensive discontinuous molecular dynamics simulation is used to study the phenomenon in a confined medium. The medium, as a model of a crowded cellular environment, is represented by a spherical cavity, as well as cylindrical tubes with two aspect ratios. The aggregation process leads to the formation of β sheets and eventually fibrils, whose deposition on biological tissues is believed to be a major factor contributing to many neuro-degenerative diseases, such as Alzheimer's, Parkinson's, and amyotrophic lateral sclerosis diseases. Several important properties of the aggregation process, including dynamic evolution of the total number of the aggregates, the mean aggregate size, and the number of peptides that contribute to the formation of the β sheets, have been computed. We show, similar to the unconfined media studied in Paper I [S. Zheng et al., J. Chem. Phys. 145, 134306 (2016)], that the computed properties follow dynamic scaling, characterized by power laws. The existence of such dynamic scaling in unconfined media was recently confirmed by experiments. The exponents that characterize the power-law dependence on time of the properties of the aggregation process in spherical cavities are shown to agree with those in unbounded fluids at the same protein density, while the exponents for aggregation in the cylindrical tubes exhibit sensitivity to the geometry of the system. The effects of the number of amino acids in the protein, as well as the size of the confined media, have also been studied. Similarities and differences between aggregation in confined and unconfined media are described, including the possibility of no fibril formation, if confinement is severe.

Selected physical properties of various diesel blends

NASA Astrophysics Data System (ADS)

Hlaváčová, Zuzana; Božiková, Monika; Hlaváč, Peter; Regrut, Tomáš; Ardonová, Veronika

2018-01-01

The quality determination of biofuels requires identifying the chemical and physical parameters. The key physical parameters are rheological, thermal and electrical properties. In our study, we investigated samples of diesel blends with rape-seed methyl esters content in the range from 3 to 100%. In these, we measured basic thermophysical properties, including thermal conductivity and thermal diffusivity, using two different transient methods - the hot-wire method and the dynamic plane source. Every thermophysical parameter was measured 100 times using both methods for all samples. Dynamic viscosity was measured during the heating process under the temperature range 20-80°C. A digital rotational viscometer (Brookfield DV 2T) was used for dynamic viscosity detection. Electrical conductivity was measured using digital conductivity meter (Model 1152) in a temperature range from -5 to 30°C. The highest values of thermal parameters were reached in the diesel sample with the highest biofuel content. The dynamic viscosity of samples increased with higher concentration of bio-component rapeseed methyl esters. The electrical conductivity of blends also increased with rapeseed methyl esters content.

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

NASA Astrophysics Data System (ADS)

Zheng, Lixin; Chen, Mohan; Sun, Zhaoru; Ko, Hsin-Yu; Santra, Biswajit; Dhuvad, Pratikkumar; Wu, Xifan

2018-04-01

We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient approximation (GGA) functional approximation and carry out systematic comparisons with the results obtained from the GGA-level Perdew-Burke-Ernzerhof (PBE) functional and Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive PBE functional. We analyze various properties of liquid water including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds, diffusion coefficients, ring statistics, density of states, band gaps, and dipole moments. We find that the SCAN functional is generally more accurate than the other two functionals for liquid water by not only capturing the intermediate-range vdW interactions but also mitigating the overly strong hydrogen bonds prescribed in PBE simulations. We also compare the results of SCAN-based AIMD simulations in the canonical and isothermal-isobaric ensembles. Our results suggest that SCAN provides a reliable description for most structural, electronic, and dynamical properties in liquid water.

Evolution of nano-rheological properties of Nafion¯ thin films during pH modification by strong base treatment: A static and dynamic force spectroscopy study

NASA Astrophysics Data System (ADS)

Eslami, Babak; López-Guerra, Enrique A.; Raftari, Maryam; Solares, Santiago D.

2016-04-01

Addition of a strong base to Nafion® proton exchange membranes is a common practice in industry to increase their overall performance in fuel cells. Here, we investigate the evolution of the nano-rheological properties of Nafion thin films as a function of the casting pH, via characterization with static and dynamic, contact and intermittent-contact atomic force microscopy (AFM) techniques. The addition of KOH causes non-monotonic changes in the viscoelastic properties of the films, which behave as highly dissipative, softer materials near neutral pH values, and as harder, more elastic materials at extreme pH values. We quantify this behavior through calculation of the temporal evolution of the compliance and the glassy compliance under static AFM measurements. We complement these observations with dynamic AFM metrics, including dissipated power and virial (for intermittent-contact-mode measurements), and contact resonance frequency and quality factor (for dynamic contact-mode measurements). We explain the non-monotonic material property behavior in terms of the degree of ionic crosslinking and moisture content of the films, which vary with the addition of KOH. This work focuses on the special case study of the addition of strong bases, but the observed mechanical property changes are broadly related to water plasticizing effects and ionic crosslinking, which are also important in other types of films.

Strain Rate and Anisotropic Microstructure Dependent Mechanical Behaviors of Silkworm Cocoon Shells

PubMed Central

Xu, Jun; Zhang, Wen; Gao, Xiang; Meng, Wanlin; Guan, Juan

2016-01-01

Silkworm cocoons are multi-layered composite structures comprised of high strength silk fiber and sericin, and their mechanical properties have been naturally selected to protect pupas during metamorphosis from various types of external attacks. The present study attempts to gain a comprehensive understanding of the mechanical properties of cocoon shell materials from wild silkworm species Antheraea pernyi under dynamic loading rates. Five dynamic strain rates from 0.00625 s-1 to 12.5 s-1 are tested to show the strain rate sensitivity of the cocoon shell material. In the meantime, the anisotropy of the cocoon shell is considered and the cocoon shell specimens are cut along 0°, 45° and 90° orientation to the short axis of cocoons. Typical mechanical properties including Young’s modulus, yield strength, ultimate strength and ultimate strain are extracted and analyzed from the stress-strain curves. Furthermore, the fracture morphologies of the cocoon shell specimens are observed under scanning electron microscopy to help understand the relationship between the mechanical properties and the microstructures of the cocoon material. A discussion on the dynamic strain rate effect on the mechanical properties of cocoon shell material is followed by fitting our experimental results to two previous models, and the effect could be well explained. We also compare natural and dried cocoon materials for the dynamic strain rate effect and interestingly the dried cocoon shells show better overall mechanical properties. This study provides a different perspective on the mechanical properties of cocoon material as a composite material, and provides some insight for bio-inspired engineering materials. PMID:26939063

Adaption of a corrector module to the IMP dynamics program

NASA Technical Reports Server (NTRS)

1972-01-01

The corrector module of the RAEIOS program and the IMP dynamics computer program were combined to achieve a date-fitting capability with the more general spacecraft dynamics models of the IMP program. The IMP dynamics program presents models of spacecraft dynamics for satellites with long, flexible booms. The properties of the corrector are discussed and a description is presented of the performance criteria and search logic for parameter estimation. A description is also given of the modifications made to add the corrector to the IMP program. This includes subroutine descriptions, common definitions, definition of input, and a description of output.

Key properties of expert movement systems in sport : an ecological dynamics perspective.

PubMed

Seifert, Ludovic; Button, Chris; Davids, Keith

2013-03-01

This paper identifies key properties of expertise in sport predicated on the performer-environment relationship. Weaknesses of traditional approaches to expert performance, which uniquely focus on the performer and the environment separately, are highlighted by an ecological dynamics perspective. Key properties of expert movement systems include 'multi- and meta-stability', 'adaptive variability', 'redundancy', 'degeneracy' and the 'attunement to affordances'. Empirical research on these expert system properties indicates that skill acquisition does not emerge from the internal representation of declarative and procedural knowledge, or the imitation of expert behaviours to linearly reduce a perceived 'gap' separating movements of beginners and a putative expert model. Rather, expert performance corresponds with the ongoing co-adaptation of an individual's behaviours to dynamically changing, interacting constraints, individually perceived and encountered. The functional role of adaptive movement variability is essential to expert performance in many different sports (involving individuals and teams; ball games and outdoor activities; land and aquatic environments). These key properties signify that, in sport performance, although basic movement patterns need to be acquired by developing athletes, there exists no ideal movement template towards which all learners should aspire, since relatively unique functional movement solutions emerge from the interaction of key constraints.

Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field

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

Gao, Weimin; Niu, Haitao; Lin, Tong

2014-01-28

The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform externalmore » electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.« less

Evaluation of Rotor Structural and Aerodynamic Loads using Measured Blade Properties

NASA Technical Reports Server (NTRS)

Jung, Sung N.; You, Young-Hyun; Lau, Benton H.; Johnson, Wayne; Lim, Joon W.

2012-01-01

The structural properties of Higher harmonic Aeroacoustic Rotor Test (HART I) blades have been measured using the original set of blades tested in the wind tunnel in 1994. A comprehensive rotor dynamics analysis is performed to address the effect of the measured blade properties on airloads, blade motions, and structural loads of the rotor. The measurements include bending and torsion stiffness, geometric offsets, and mass and inertia properties of the blade. The measured properties are correlated against the estimated values obtained initially by the manufacturer of the blades. The previously estimated blade properties showed consistently higher stiffnesses, up to 30% for the flap bending in the blade inboard root section. The measured offset between the center of gravity and the elastic axis is larger by about 5% chord length, as compared with the estimated value. The comprehensive rotor dynamics analysis was carried out using the measured blade property set for HART I rotor with and without HHC (Higher Harmonic Control) pitch inputs. A significant improvement on blade motions and structural loads is obtained with the measured blade properties.

Structural and mechanical properties of cardiolipin lipid bilayers determined using neutron spin echo, small angle neutron and X-ray scattering, and molecular dynamics simulations

DOE PAGES

Pan, Jianjun; Cheng, Xiaolin; Sharp, Melissa; ...

2014-10-29

We report that the detailed structural and mechanical properties of a tetraoleoyl cardiolipin (TOCL) bilayer were determined using neutron spin echo (NSE) spectroscopy, small angle neutron and X-ray scattering (SANS and SAXS, respectively), and molecular dynamics (MD) simulations. We used MD simulations to develop a scattering density profile (SDP) model, which was then utilized to jointly refine SANS and SAXS data. In addition to commonly reported lipid bilayer structural parameters, component distributions were obtained, including the volume probability, electron density and neutron scattering length density.

Achilles tendons from decorin- and biglycan-null mouse models have inferior mechanical and structural properties predicted by an image-based empirical damage model

PubMed Central

Gordon, J.A.; Freedman, B.R.; Zuskov, A.; Iozzo, R.V.; Birk, D.E.; Soslowsky, L.J.

2015-01-01

Achilles tendons are a common source of pain and injury, and their pathology may originate from aberrant structure function relationships. Small leucine rich proteoglycans (SLRPs) influence mechanical and structural properties in a tendon-specific manner. However, their roles in the Achilles tendon have not been defined. The objective of this study was to evaluate the mechanical and structural differences observed in mouse Achilles tendons lacking class I SLRPs; either decorin or biglycan. In addition, empirical modeling techniques based on mechanical and image-based measures were employed. Achilles tendons from decorin-null (Dcn−/−) and biglycan-null (Bgn−/−) C57BL/6 female mice (N=102) were used. Each tendon underwent a dynamic mechanical testing protocol including simultaneous polarized light image capture to evaluate both structural and mechanical properties of each Achilles tendon. An empirical damage model was adapted for application to genetic variation and for use with image based structural properties to predict tendon dynamic mechanical properties. We found that Achilles tendons lacking decorin and biglycan had inferior mechanical and structural properties that were age dependent; and that simple empirical models, based on previously described damage models, were predictive of Achilles tendon dynamic modulus in both decorin- and biglycan-null mice. PMID:25888014

Achilles tendons from decorin- and biglycan-null mouse models have inferior mechanical and structural properties predicted by an image-based empirical damage model.

PubMed

Gordon, J A; Freedman, B R; Zuskov, A; Iozzo, R V; Birk, D E; Soslowsky, L J

2015-07-16

Achilles tendons are a common source of pain and injury, and their pathology may originate from aberrant structure function relationships. Small leucine rich proteoglycans (SLRPs) influence mechanical and structural properties in a tendon-specific manner. However, their roles in the Achilles tendon have not been defined. The objective of this study was to evaluate the mechanical and structural differences observed in mouse Achilles tendons lacking class I SLRPs; either decorin or biglycan. In addition, empirical modeling techniques based on mechanical and image-based measures were employed. Achilles tendons from decorin-null (Dcn(-/-)) and biglycan-null (Bgn(-/-)) C57BL/6 female mice (N=102) were used. Each tendon underwent a dynamic mechanical testing protocol including simultaneous polarized light image capture to evaluate both structural and mechanical properties of each Achilles tendon. An empirical damage model was adapted for application to genetic variation and for use with image based structural properties to predict tendon dynamic mechanical properties. We found that Achilles tendons lacking decorin and biglycan had inferior mechanical and structural properties that were age dependent; and that simple empirical models, based on previously described damage models, were predictive of Achilles tendon dynamic modulus in both decorin- and biglycan-null mice. Copyright © 2015 Elsevier Ltd. All rights reserved.

The NBS: Processing/Microstructure/Property Relationships in 2024 Aluminum Alloy Plates

NASA Technical Reports Server (NTRS)

Ives, L. K.; Swartzendruber, W. J.; Boettinger, W. J.; Rosen, M.; Ridder, S. D.

1983-01-01

As received plates of 2024 aluminum alloy were examined. Topics covered include: solidification segregation studies; microsegregation and macrosegregation in laboratory and commercially cast ingots; C-curves and nondestructive evaluation; time-temperature precipitation diagrams and the relationships between mechanical properties and NDE measurements; transmission electron microscopy studies; the relationship between microstructure and properties; ultrasonic characterization; eddy-current conductivity characterization; the study of aging process by means of dynamic eddy current measurements; and Heat flow-property predictions, property degradations due to improve quench from the solution heat treatment temperature.

The state diagram for cell adhesion under flow: leukocyte rolling and firm adhesion.

PubMed

Chang, K C; Tees, D F; Hammer, D A

2000-10-10

Leukocyte adhesion under flow in the microvasculature is mediated by binding between cell surface receptors and complementary ligands expressed on the surface of the endothelium. Leukocytes adhere to endothelium in a two-step mechanism: rolling (primarily mediated by selectins) followed by firm adhesion (primarily mediated by integrins). Using a computational method called "Adhesive Dynamics," we have simulated the adhesion of a cell to a surface in flow, and elucidated the relationship between receptor-ligand functional properties and the dynamics of adhesion. We express this relationship in a state diagram, a one-to-one map between the biophysical properties of adhesion molecules and various adhesive behaviors. Behaviors that are observed in simulations include firm adhesion, transient adhesion (rolling), and no adhesion. We varied the dissociative properties, association rate, bond elasticity, and shear rate and found that the unstressed dissociation rate, k(r)(o), and the bond interaction length, gamma, are the most important molecular properties controlling the dynamics of adhesion. Experimental k(r)(o) and gamma values from the literature for molecules that are known to mediate rolling adhesion fall within the rolling region of the state diagram. We explain why L-selectin-mediated rolling, which has faster k(r)(o) than other selectins, is accompanied by a smaller value for gamma. We also show how changes in association rate, shear rate, and bond elasticity alter the dynamics of adhesion. The state diagram (which must be mapped for each receptor-ligand system) presents a concise and comprehensive means of understanding the relationship between bond functional properties and the dynamics of adhesion mediated by receptor-ligand bonds.

Origin and evolution of the self-organizing cytoskeleton in the network of eukaryotic organelles.

PubMed

Jékely, Gáspár

2014-09-02

The eukaryotic cytoskeleton evolved from prokaryotic cytomotive filaments. Prokaryotic filament systems show bewildering structural and dynamic complexity and, in many aspects, prefigure the self-organizing properties of the eukaryotic cytoskeleton. Here, the dynamic properties of the prokaryotic and eukaryotic cytoskeleton are compared, and how these relate to function and evolution of organellar networks is discussed. The evolution of new aspects of filament dynamics in eukaryotes, including severing and branching, and the advent of molecular motors converted the eukaryotic cytoskeleton into a self-organizing "active gel," the dynamics of which can only be described with computational models. Advances in modeling and comparative genomics hold promise of a better understanding of the evolution of the self-organizing cytoskeleton in early eukaryotes, and its role in the evolution of novel eukaryotic functions, such as amoeboid motility, mitosis, and ciliary swimming. Copyright © 2014 Cold Spring Harbor Laboratory Press; all rights reserved.

Origin and Evolution of the Self-Organizing Cytoskeleton in the Network of Eukaryotic Organelles

PubMed Central

Jékely, Gáspár

2014-01-01

The eukaryotic cytoskeleton evolved from prokaryotic cytomotive filaments. Prokaryotic filament systems show bewildering structural and dynamic complexity and, in many aspects, prefigure the self-organizing properties of the eukaryotic cytoskeleton. Here, the dynamic properties of the prokaryotic and eukaryotic cytoskeleton are compared, and how these relate to function and evolution of organellar networks is discussed. The evolution of new aspects of filament dynamics in eukaryotes, including severing and branching, and the advent of molecular motors converted the eukaryotic cytoskeleton into a self-organizing “active gel,” the dynamics of which can only be described with computational models. Advances in modeling and comparative genomics hold promise of a better understanding of the evolution of the self-organizing cytoskeleton in early eukaryotes, and its role in the evolution of novel eukaryotic functions, such as amoeboid motility, mitosis, and ciliary swimming. PMID:25183829

Phase Transitions and Scaling in Systems Far from Equilibrium

NASA Astrophysics Data System (ADS)

Täuber, Uwe C.

2017-03-01

Scaling ideas and renormalization group approaches proved crucial for a deep understanding and classification of critical phenomena in thermal equilibrium. Over the past decades, these powerful conceptual and mathematical tools were extended to continuous phase transitions separating distinct nonequilibrium stationary states in driven classical and quantum systems. In concordance with detailed numerical simulations and laboratory experiments, several prominent dynamical universality classes have emerged that govern large-scale, long-time scaling properties both near and far from thermal equilibrium. These pertain to genuine specific critical points as well as entire parameter space regions for steady states that display generic scale invariance. The exploration of nonstationary relaxation properties and associated physical aging scaling constitutes a complementary potent means to characterize cooperative dynamics in complex out-of-equilibrium systems. This review describes dynamic scaling features through paradigmatic examples that include near-equilibrium critical dynamics, driven lattice gases and growing interfaces, correlation-dominated reaction-diffusion systems, and basic epidemic models.

Global Dynamics of Proteins: Bridging Between Structure and Function

PubMed Central

Bahar, Ivet; Lezon, Timothy R.; Yang, Lee-Wei; Eyal, Eran

2010-01-01

Biomolecular systems possess unique, structure-encoded dynamic properties that underlie their biological functions. Recent studies indicate that these dynamic properties are determined to a large extent by the topology of native contacts. In recent years, elastic network models used in conjunction with normal mode analyses have proven to be useful for elucidating the collective dynamics intrinsically accessible under native state conditions, including in particular the global modes of motions that are robustly defined by the overall architecture. With increasing availability of structural data for well-studied proteins in different forms (liganded, complexed, or free), there is increasing evidence in support of the correspondence between functional changes in structures observed in experiments and the global motions predicted by these coarse-grained analyses. These observed correlations suggest that computational methods may be advantageously employed for assessing functional changes in structure and allosteric mechanisms intrinsically favored by the native fold. PMID:20192781

Global dynamics of proteins: bridging between structure and function.

PubMed

Bahar, Ivet; Lezon, Timothy R; Yang, Lee-Wei; Eyal, Eran

2010-01-01

Biomolecular systems possess unique, structure-encoded dynamic properties that underlie their biological functions. Recent studies indicate that these dynamic properties are determined to a large extent by the topology of native contacts. In recent years, elastic network models used in conjunction with normal mode analyses have proven to be useful for elucidating the collective dynamics intrinsically accessible under native state conditions, including in particular the global modes of motions that are robustly defined by the overall architecture. With increasing availability of structural data for well-studied proteins in different forms (liganded, complexed, or free), there is increasing evidence in support of the correspondence between functional changes in structures observed in experiments and the global motions predicted by these coarse-grained analyses. These observed correlations suggest that computational methods may be advantageously employed for assessing functional changes in structure and allosteric mechanisms intrinsically favored by the native fold.

Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Bo, Zheng; Li, Changwen; Yang, Huachao; Ostrikov, Kostya; Yan, Jianhua; Cen, Kefa

2018-06-01

Electric double-layer capacitors (EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode-electrolyte interactions is of vital importance to enhance device performance for practical applications. Molecular dynamics (MD) simulations could provide theoretical guidelines for the optimal design of electrodes and the improvement of capacitive performances, e.g., energy density and power density. Here we discuss recent MD simulation studies on energy storage performance of electrode materials containing porous to nanostructures. The energy storage properties are related to the electrode structures, including electrode geometry and electrode modifications. Altering electrode geometry, i.e., pore size and surface topography, can influence EDL capacitance. We critically examine different types of electrode modifications, such as altering the arrangement of carbon atoms, doping heteroatoms and defects, which can change the quantum capacitance. The enhancement of power density can be achieved by the intensified ion dynamics and shortened ion pathway. Rational control of the electrode morphology helps improve the ion dynamics by decreasing the ion diffusion pathway. Tuning the surface properties (e.g., the affinity between the electrode and the ions) can affect the ion-packing phenomena. Our critical analysis helps enhance the energy and power densities of EDLCs by modulating the corresponding electrode structures and surface properties.[Figure not available: see fulltext.

Stabilization of Polar Nanoregions in Pb-free Ferroelectrics

DOE PAGES

Pramanick, A.; Dmowski, Wojciech; Egami, Takeshi; ...

2018-05-18

In this study, the formation of polar nanoregions through solid-solution additions is known to enhance significantly the functional properties of ferroelectric materials. Despite considerable progress in characterizing the microscopic behavior of polar nanoregions (PNR), understanding their real-space atomic structure and dynamics of their formation remains a considerable challenge. Here, using the method of dynamic pair distribution function, we provide direct insights into the role of solid-solution additions towards the stabilization of polar nanoregions in the Pb-free ferroelectric of Ba(Zr,Ti)O 3. It is shown that for an optimum level of substitution of Ti by larger Zr ions, the dynamics of atomicmore » displacements for ferroelectric polarization are slowed sufficiently below THz frequencies, which leads to increased local correlation among dipoles within PNRs. The dynamic pair distribution function technique demonstrates a unique capability to obtain insights into locally correlated atomic dynamics in disordered materials, including new Pb-free ferroelectrics, which is necessary to understand and control their functional properties.« less

Stabilization of Polar Nanoregions in Pb-free Ferroelectrics

NASA Astrophysics Data System (ADS)

Pramanick, A.; Dmowski, W.; Egami, T.; Budisuharto, A. Setiadi; Weyland, F.; Novak, N.; Christianson, A. D.; Borreguero, J. M.; Abernathy, D. L.; Jørgensen, M. R. V.

2018-05-01

The formation of polar nanoregions through solid-solution additions is known to enhance significantly the functional properties of ferroelectric materials. Despite considerable progress in characterizing the microscopic behavior of polar nanoregions (PNR), understanding their real-space atomic structure and dynamics of their formation remains a considerable challenge. Here, using the method of dynamic pair distribution function, we provide direct insights into the role of solid-solution additions towards the stabilization of polar nanoregions in the Pb-free ferroelectric of Ba (Zr ,Ti )O3 . It is shown that for an optimum level of substitution of Ti by larger Zr ions, the dynamics of atomic displacements for ferroelectric polarization are slowed sufficiently below THz frequencies, which leads to increased local correlation among dipoles within PNRs. The dynamic pair distribution function technique demonstrates a unique capability to obtain insights into locally correlated atomic dynamics in disordered materials, including new Pb-free ferroelectrics, which is necessary to understand and control their functional properties.

Stabilization of Polar Nanoregions in Pb-free Ferroelectrics

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

Pramanick, A.; Dmowski, Wojciech; Egami, Takeshi

In this study, the formation of polar nanoregions through solid-solution additions is known to enhance significantly the functional properties of ferroelectric materials. Despite considerable progress in characterizing the microscopic behavior of polar nanoregions (PNR), understanding their real-space atomic structure and dynamics of their formation remains a considerable challenge. Here, using the method of dynamic pair distribution function, we provide direct insights into the role of solid-solution additions towards the stabilization of polar nanoregions in the Pb-free ferroelectric of Ba(Zr,Ti)O 3. It is shown that for an optimum level of substitution of Ti by larger Zr ions, the dynamics of atomicmore » displacements for ferroelectric polarization are slowed sufficiently below THz frequencies, which leads to increased local correlation among dipoles within PNRs. The dynamic pair distribution function technique demonstrates a unique capability to obtain insights into locally correlated atomic dynamics in disordered materials, including new Pb-free ferroelectrics, which is necessary to understand and control their functional properties.« less

Distinct cellular properties of oncogenic KIT receptor tyrosine kinase mutants enable alternative courses of cancer cell inhibition

PubMed Central

Shi, Xiarong; Sousa, Leiliane P.; Mandel-Bausch, Elizabeth M.; Tome, Francisco; Reshetnyak, Andrey V.; Hadari, Yaron; Schlessinger, Joseph; Lax, Irit

2016-01-01

Large genomic sequencing analysis as part of precision medicine efforts revealed numerous activating mutations in receptor tyrosine kinases, including KIT. Unfortunately, a single approach is not effective for inhibiting cancer cells or treating cancers driven by all known oncogenic KIT mutants. Here, we show that each of the six major KIT oncogenic mutants exhibits different enzymatic, cellular, and dynamic properties and responds distinctly to different KIT inhibitors. One class of KIT mutants responded well to anti-KIT antibody treatment alone or in combination with a low dose of tyrosine kinase inhibitors (TKIs). A second class of KIT mutants, including a mutant resistant to imatinib treatment, responded well to a combination of TKI with anti-KIT antibodies or to anti-KIT toxin conjugates, respectively. We conclude that the preferred choice of precision medicine treatments for cancers driven by activated KIT and other RTKs may rely on clear understanding of the dynamic properties of oncogenic mutants. PMID:27482095

The Properties of Confined Water and Fluid Flow at the Nanoscale

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

Schwegler, E; Reed, J; Lau, E

This project has been focused on the development of accurate computational tools to study fluids in confined, nanoscale geometries, and the application of these techniques to probe the structural and electronic properties of water confined between hydrophilic and hydrophobic substrates, including the presence of simple ions at the interfaces. In particular, we have used a series of ab-initio molecular dynamics simulations and quantum Monte Carlo calculations to build an understanding of how hydrogen bonding and solvation are modified at the nanoscale. The properties of confined water affect a wide range of scientific and technological problems - including protein folding, cell-membranemore » flow, materials properties in confined media and nanofluidic devices.« less

Surface water retardation around single-chain polymeric nanoparticles: critical for catalytic function?

PubMed

Stals, Patrick J M; Cheng, Chi-Yuan; van Beek, Lotte; Wauters, Annelies C; Palmans, Anja R A; Han, Songi; Meijer, E W

2016-03-01

A library of water-soluble dynamic single-chain polymeric nanoparticles (SCPN) was prepared using a controlled radical polymerisation technique followed by the introduction of functional groups, including probes at targeted positions. The combined tools of electron paramagnetic resonance (EPR) and Overhauser dynamic nuclear polarization (ODNP) reveal that these SCPNs have structural and surface hydration properties resembling that of enzymes.

Universality in the dynamical properties of seismic vibrations

NASA Astrophysics Data System (ADS)

Chatterjee, Soumya; Barat, P.; Mukherjee, Indranil

2018-02-01

We have studied the statistical properties of the observed magnitudes of seismic vibration data in discrete time in an attempt to understand the underlying complex dynamical processes. The observed magnitude data are taken from six different geographical locations. All possible magnitudes are considered in the analysis including catastrophic vibrations, foreshocks, aftershocks and commonplace daily vibrations. The probability distribution functions of these data sets obey scaling law and display a certain universality characteristic. To investigate the universality features in the observed data generated by a complex process, we applied Random Matrix Theory (RMT) in the framework of Gaussian Orthogonal Ensemble (GOE). For all these six places the observed data show a close fit with the predictions of RMT. This reinforces the idea of universality in the dynamical processes generating seismic vibrations.

Star PolyMOCs with Diverse Structures, Dynamics, and Functions by Three-Component Assembly

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

Wang, Yufeng; Gu, Yuwei; Keeler, Eric G.

2016-12-05

We report star polymer metal–organic cage (polyMOC) materials whose structures, mechanical properties, functionalities, and dynamics can all be precisely tailored through a simple three-component assembly strategy. The star polyMOC network is composed of tetra-arm star polymers functionalized with ligands on the chain ends, small molecule ligands, and palladium ions; polyMOCs are formed via metal–ligand coordination and thermal annealing. The ratio of small molecule ligands to polymer-bound ligands determines the connectivity of the MOC junctions and the network structure. The use of large M12L24 MOCs enables great flexibility in tuning this ratio, which provides access to a rich spectrum of materialmore » properties including tunable moduli and relaxation dynamics.« less

Electrokinetic and hydrodynamic properties of charged-particles systems. From small electrolyte ions to large colloids

NASA Astrophysics Data System (ADS)

Nägele, G.; Heinen, M.; Banchio, A. J.; Contreras-Aburto, C.

2013-11-01

Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from nanometer-sized electrolyte ions to micron-sized charge-stabilized colloids. We review recent advances in theoretical methods for the calculation of linear transport coefficients in concentrated particulate systems, with the focus on hydrodynamic interactions and electrokinetic effects. Considered transport properties are the dispersion viscosity, self- and collective diffusion coefficients, sedimentation coefficients, and electrophoretic mobilities and conductivities of ionic particle species in an external electric field. Advances by our group are also discussed, including a novel mode-coupling-theory method for conduction-diffusion and viscoelastic properties of strong electrolyte solutions. Furthermore, results are presented for dispersions of solvent-permeable particles, and particles with non-zero hydrodynamic surface slip. The concentration-dependent swelling of ionic microgels is discussed, as well as a far-reaching dynamic scaling behavior relating colloidal long- to short-time dynamics.

Dynamically hot galaxies. I - Structural properties

NASA Technical Reports Server (NTRS)

Bender, Ralf; Burstein, David; Faber, S. M.

1992-01-01

Results are reported from an analysis of the structural properties of dynamically hot galaxies which combines central velocity dispersion, effective surface brightness, and effective radius into a new 3-space (k), in which the axes are parameters that are physically meaningful. Hot galaxies are found to divide into groups in k-space that closely parallel conventional morphological classifications, namely, luminous ellipticals, compacts, bulges, bright dwarfs, and dwarf spheroidals. A major sequence is defined by luminous ellipticals, bulges, and most compacts, which together constitute a smooth continuum in k-space. Several properties vary smoothly with mass along this continuum, including bulge-to-disk ratio, radio properties, rotation, degree of velocity anisotropy, and 'unrelaxed'. A second major sequence is comprised of dwarf ellipticals and dwarf spheroidals. It is suggested that mass loss is a major factor in hot dwarf galaxies, but the dwarf sequence cannot be simply a mass-loss sequence, as it has the wrong direction in k-space.

Hormonal control of implantation.

PubMed

Sandra, Olivier

2016-06-01

In mammals, implantation represents a key step of pregnancy and its progression conditions not only the success of pregnancy but health of the offspring. Implantation requires a complex and specific uterine tissue, the endometrium, whose biological functions are tightly regulated by numerous signals, including steroids and polypeptide hormones. Endometrial tissue is endowed with dynamic properties that associate its ability to control the developmental trajectory of the embryo (driver property) and its ability to react to embryos displaying distinct capacities to develop to term (sensor property). Since dynamical properties of the endometrium can be affected by pre- and post-conceptional environment, determining how maternal hormonal signals and their biological actions are affected by environmental factors (e.g. nutrition, stress, infections) is mandatory to reduce or even to prevent their detrimental effects on endometrial physiology in order to preserve the optimal functionality of this tissue. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid Sb from 913 K to 1193 K

NASA Astrophysics Data System (ADS)

Hao, Qing-Hai; Li, Y. D.; Kong, Xiang-Shan; Liu, C. S.

2013-02-01

Ab initio molecular dynamics simulations on liquid Sb have been carried out at five different temperatures from 913 K to 1193 K. We have investigated the temperature dependence of structure properties including structural factor S(Q), pair correlation function g(r), bond-angle distribution function g3(θ), cluster properties and bond order parameter Q4 and Q6. A shoulder was reproduced in the high wave number side of the first peak in the S(Q) implying that the residual structure units of crystalline Sb remain in liquid Sb. There is a noticeable bend at around 1023 K in the temperature dependence of the first-peak height of S(Q), the cluster properties and bond order parameter Q4, respectively, indicating that an abnormal structural change may occur at 973-1023 K.

Static and yawed-rolling mechanical properties of two type 7 aircraft tires

NASA Technical Reports Server (NTRS)

Tanner, J. A.; Stubbs, S. M.; Mccarty, J. L.

1981-01-01

Selected mechanical properties of 18 x 5.5 and 49 x 17 size, type 7 aircraft tires were evaluated. The tires were subjected to pure vertical loads and to combined vertical and lateral loads under both static and rolling conditions. Parameters for the static tests consisted of tire load in the vertical and lateral directions, and parameters for the rolling tests included tire vertical load, yaw angle, and ground speed. Effects of each of these parameters on the measured tire characteristics are discussed and, where possible, compared with previous work. Results indicate that dynamic tire properties under investigation were generally insensitive to speed variations and therefore tend to support the conclusion that many tire dynamic characteristics can be obtained from static and low speed rolling tests. Furthermore, many of the tire mechanical properties are in good agreement with empirical predictions based on earlier research.

Dynamic contraction behaviour of pneumatic artificial muscle

NASA Astrophysics Data System (ADS)

Doumit, Marc D.; Pardoel, Scott

2017-07-01

The development of a dynamic model for the Pneumatic Artificial Muscle (PAM) is an imperative undertaking for understanding and analyzing the behaviour of the PAM as a function of time. This paper proposes a Newtonian based dynamic PAM model that includes the modeling of the muscle geometry, force, inertia, fluid dynamic, static and dynamic friction, heat transfer and valve flow while ignoring the effect of bladder elasticity. This modeling contribution allows the designer to predict, analyze and optimize PAM performance prior to its development. Thus advancing successful implementations of PAM based powered exoskeletons and medical systems. To date, most muscle dynamic properties are determined experimentally, furthermore, no analytical models that can accurately predict the muscle's dynamic behaviour are found in the literature. Most developed analytical models adequately predict the muscle force in static cases but neglect the behaviour of the system in the transient response. This could be attributed to the highly challenging task of deriving such a dynamic model given the number of system elements that need to be identified and the system's highly non-linear properties. The proposed dynamic model in this paper is successfully simulated through MATLAB programing and validated the pressure, contraction distance and muscle temperature with experimental testing that is conducted with in-house built prototype PAM's.

Graph Theory Roots of Spatial Operators for Kinematics and Dynamics

NASA Technical Reports Server (NTRS)

Jain, Abhinandan

2011-01-01

Spatial operators have been used to analyze the dynamics of robotic multibody systems and to develop novel computational dynamics algorithms. Mass matrix factorization, inversion, diagonalization, and linearization are among several new insights obtained using such operators. While initially developed for serial rigid body manipulators, the spatial operators and the related mathematical analysis have been shown to extend very broadly including to tree and closed topology systems, to systems with flexible joints, links, etc. This work uses concepts from graph theory to explore the mathematical foundations of spatial operators. The goal is to study and characterize the properties of the spatial operators at an abstract level so that they can be applied to a broader range of dynamics problems. The rich mathematical properties of the kinematics and dynamics of robotic multibody systems has been an area of strong research interest for several decades. These properties are important to understand the inherent physical behavior of systems, for stability and control analysis, for the development of computational algorithms, and for model development of faithful models. Recurring patterns in spatial operators leads one to ask the more abstract question about the properties and characteristics of spatial operators that make them so broadly applicable. The idea is to step back from the specific application systems, and understand more deeply the generic requirements and properties of spatial operators, so that the insights and techniques are readily available across different kinematics and dynamics problems. In this work, techniques from graph theory were used to explore the abstract basis for the spatial operators. The close relationship between the mathematical properties of adjacency matrices for graphs and those of spatial operators and their kernels were established. The connections hold across very basic requirements on the system topology, the nature of the component bodies, the indexing schemes, etc. The relationship of the underlying structure is intimately connected with efficient, recursive computational algorithms. The results provide the foundational groundwork for a much broader look at the key problems in kinematics and dynamics. The properties of general graphs and trees of nodes and edge were examined, as well as the properties of adjacency matrices that are used to describe graph connectivity. The nilpotency property of such matrices for directed trees was reviewed, and the adjacency matrices were generalized to the notion of block weighted adjacency matrices that support block matrix elements. This leads us to the development of the notion of Spatial Kernel Operator SKO kernels. These kernels provide the basis for the development of SKO resolvent operators.

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

NASA Astrophysics Data System (ADS)

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp; Huy Pham, C.; Riera, Marc; Moberg, Daniel R.; Morales, Miguel A.; Knight, Chris; Götz, Andreas W.; Paesani, Francesco

2016-11-01

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulations as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water.

Balance decrements are associated with age-related muscle property changes.

PubMed

Hasson, Christopher J; van Emmerik, Richard E A; Caldwell, Graham E

2014-08-01

In this study, a comprehensive evaluation of static and dynamic balance abilities was performed in young and older adults and regression analysis was used to test whether age-related variations in individual ankle muscle mechanical properties could explain differences in balance performance. The mechanical properties included estimates of the maximal isometric force capability, force-length, force-velocity, and series elastic properties of the dorsiflexors and individual plantarflexor muscles (gastrocnemius and soleus). As expected, the older adults performed more poorly on most balance tasks. Muscular maximal isometric force, optimal fiber length, tendon slack length, and velocity-dependent force capabilities accounted for up to 60% of the age-related variation in performance on the static and dynamic balance tests. In general, the plantarflexors had a stronger predictive role than the dorsiflexors. Plantarflexor stiffness was strongly related to general balance performance, particularly in quiet stance; but this effect did not depend on age. Together, these results suggest that age-related differences in balance performance are explained in part by alterations in muscular mechanical properties.

Acousto-Optic Processing of 2-D Signals Using Temporal and Spatial Integration.

DTIC Science & Technology

1983-05-31

Documents includes data on: Architectures; Coherence Properties of Pulsed Laser Diodes; Acousto - optic device data; Dynamic Range Issues; Image correlation; Synthetic aperture radar; 2-D Fourier transform; and Moments.

Exploiting short-term memory in soft body dynamics as a computational resource

PubMed Central

Nakajima, K.; Li, T.; Hauser, H.; Pfeifer, R.

2014-01-01

Soft materials are not only highly deformable, but they also possess rich and diverse body dynamics. Soft body dynamics exhibit a variety of properties, including nonlinearity, elasticity and potentially infinitely many degrees of freedom. Here, we demonstrate that such soft body dynamics can be employed to conduct certain types of computation. Using body dynamics generated from a soft silicone arm, we show that they can be exploited to emulate functions that require memory and to embed robust closed-loop control into the arm. Our results suggest that soft body dynamics have a short-term memory and can serve as a computational resource. This finding paves the way towards exploiting passive body dynamics for control of a large class of underactuated systems. PMID:25185579

Support for ACS COLL Division Symposium on: Patchy Particles and Surfaces of Engineered Heterogeneity: Synthesis to Dynamic Function

DTIC Science & Technology

2010-04-14

assembly of new materials with magnetic, optical , and photonic properties, self-replicating colloidal structures, and sensors. (a) Papers published in...Nanostructures: New Properties Driving New Synthetic Opportunities” This talk explored optical properties of assemblies of structured colloids. - I...including  experts on  optical  and photonic materials, numerical simulation, multiphase fluid flows, biomaterials,  bacteriology, tribology

Correlation of Spatially Filtered Dynamic Speckles in Distance Measurement Application

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

Semenov, Dmitry V.; Nippolainen, Ervin; Kamshilin, Alexei A.

2008-04-15

In this paper statistical properties of spatially filtered dynamic speckles are considered. This phenomenon was not sufficiently studied yet while spatial filtering is an important instrument for speckles velocity measurements. In case of spatial filtering speckle velocity information is derived from the modulation frequency of filtered light power which is measured by photodetector. Typical photodetector output is represented by a narrow-band random noise signal which includes non-informative intervals. Therefore more or less precious frequency measurement requires averaging. In its turn averaging implies uncorrelated samples. However, conducting research we found that correlation is typical property not only of dynamic speckle patternsmore » but also of spatially filtered speckles. Using spatial filtering the correlation is observed as a response of measurements provided to the same part of the object surface or in case of simultaneously using several adjacent photodetectors. Found correlations can not be explained using just properties of unfiltered dynamic speckles. As we demonstrate the subject of this paper is important not only from pure theoretical point but also from the point of applied speckle metrology. E.g. using single spatial filter and an array of photodetector can greatly improve accuracy of speckle velocity measurements.« less

Brownian dynamics simulation of rigid particles of arbitrary shape in external fields.

PubMed

Fernandes, Miguel X; de la Torre, José García

2002-12-01

We have developed a Brownian dynamics simulation algorithm to generate Brownian trajectories of an isolated, rigid particle of arbitrary shape in the presence of electric fields or any other external agents. Starting from the generalized diffusion tensor, which can be calculated with the existing HYDRO software, the new program BROWNRIG (including a case-specific subprogram for the external agent) carries out a simulation that is analyzed later to extract the observable dynamic properties. We provide a variety of examples of utilization of this method, which serve as tests of its performance, and also illustrate its applicability. Examples include free diffusion, transport in an electric field, and diffusion in a restricting environment.

The Shock and Vibration Digest, Volume 12, Number 9,

DTIC Science & Technology

1980-09-01

include diesel engine noise, process plant noise, and environ- dynamic mechanical properties of viscoelastic mate- mental noise and planning. rials...new numerical methods are presented in- plant noise control, design of facilities for noise in the twelve articles of the mathematics section. control...International Symposium for Innovative the seminar: 31 16 = ,,-,==. ’d-m w .’ " Dynamic Testing of Nuclear Power Plant Struc- ENVIRONMENTAL STRESS

The Dubna-Mainz-Taipei Dynamical Model for πN Scattering and π Electromagnetic Production

NASA Astrophysics Data System (ADS)

Yang, Shin Nan

Some of the featured results of the Dubna-Mainz-Taipei (DMT) dynamical model for πN scattering and π0 electromagnetic production are summarized. These include results for threshold π0 production, deformation of Δ(1232),and the extracted properties of higher resonances below 2 GeV. The excellent agreement of DMT model's predictions with threshold π0 production data, including the recent precision measurements from MAMI establishes results of DMT model as a benchmark for experimentalists and theorists in dealing with threshold pion production.

Thermodynamic and Kinetic Properties of Shocks in Two-Dimensional Yukawa Systems [Thermodynamic and Kinetic Properties of Shocks in 2D Yukawa Systems

DOE PAGES

Marciante, Mathieu; Murillo, Michael Sean

2017-01-10

Particle-level simulations of shocked plasmas are carried out to examine kinetic properties not captured by hydrodynamic models. In particular, molecular dynamics simulations of 2D Yukawa plasmas with variable couplings and screening lengths are used to examine shock features unique to plasmas, including the presence of dispersive shock structures for weak shocks. A phase-space analysis reveals several kinetic properties, including anisotropic velocity distributions, non-Maxwellian tails, and the presence of fast particles ahead of the shock, even for moderately low Mach numbers. As a result, we also examine the thermodynamics (Rankine-Hugoniot relations) of recent experiments and find no anomalies in their equationsmore » of state.« less

Thermodynamic and Kinetic Properties of Shocks in Two-Dimensional Yukawa Systems [Thermodynamic and Kinetic Properties of Shocks in 2D Yukawa Systems

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

Marciante, Mathieu; Murillo, Michael Sean

Particle-level simulations of shocked plasmas are carried out to examine kinetic properties not captured by hydrodynamic models. In particular, molecular dynamics simulations of 2D Yukawa plasmas with variable couplings and screening lengths are used to examine shock features unique to plasmas, including the presence of dispersive shock structures for weak shocks. A phase-space analysis reveals several kinetic properties, including anisotropic velocity distributions, non-Maxwellian tails, and the presence of fast particles ahead of the shock, even for moderately low Mach numbers. As a result, we also examine the thermodynamics (Rankine-Hugoniot relations) of recent experiments and find no anomalies in their equationsmore » of state.« less

Optical properties of mineral dust aerosol including analysis of particle size, composition, and shape effects, and the impact of physical and chemical processing

NASA Astrophysics Data System (ADS)

Alexander, Jennifer Mary

Atmospheric mineral dust has a large impact on the earth's radiation balance and climate. The radiative effects of mineral dust depend on factors including, particle size, shape, and composition which can all be extremely complex. Mineral dust particles are typically irregular in shape and can include sharp edges, voids, and fine scale surface roughness. Particle shape can also depend on the type of mineral and can vary as a function of particle size. In addition, atmospheric mineral dust is a complex mixture of different minerals as well as other, possibly organic, components that have been mixed in while these particles are suspended in the atmosphere. Aerosol optical properties are investigated in this work, including studies of the effect of particle size, shape, and composition on the infrared (IR) extinction and visible scattering properties in order to achieve more accurate modeling methods. Studies of particle shape effects on dust optical properties for single component mineral samples of silicate clay and diatomaceous earth are carried out here first. Experimental measurements are modeled using T-matrix theory in a uniform spheroid approximation. Previous efforts to simulate the measured optical properties of silicate clay, using models that assumed particle shape was independent of particle size, have achieved only limited success. However, a model which accounts for a correlation between particle size and shape for the silicate clays offers a large improvement over earlier modeling approaches. Diatomaceous earth is also studied as an example of a single component mineral dust aerosol with extreme particle shapes. A particle shape distribution, determined by fitting the experimental IR extinction data, used as a basis for modeling the visible light scattering properties. While the visible simulations show only modestly good agreement with the scattering data, the fits are generally better than those obtained using more commonly invoked particle shape distributions. The next goal of this work is to investigate if modeling methods developed in the studies of single mineral components can be generalized to predict the optical properties of more authentic aerosol samples which are complex mixtures of different minerals. Samples of Saharan sand, Iowa loess, and Arizona road dust are used here as test cases. T-matrix based simulations of the authentic samples, using measured particle size distributions, empirical mineralogies, and a priori particle shape models for each mineral component are directly compared with the measured IR extinction spectra and visible scattering profiles. This modeling approach offers a significant improvement over more commonly applied models that ignore variations in particle shape with size or mineralogy and include only a moderate range of shape parameters. Mineral dust samples processed with organic acids and humic material are also studied in order to explore how the optical properties of dust can change after being aged in the atmosphere. Processed samples include quartz mixed with humic material, and calcite reacted with acetic and oxalic acid. Clear differences in the light scattering properties are observed for all three processed mineral dust samples when compared to the unprocessed mineral dust or organic salt products. These interactions result in both internal and external mixtures depending on the sample. In addition, the presence of these organic materials can alter the mineral dust particle shape. Overall, however, these results demonstrate the need to account for the effects of atmospheric aging of mineral dust on aerosol optical properties. Particle shape can also affect the aerodynamic properties of mineral dust aerosol. In order to account for these effects, the dynamic shape factor is used to give a measure of particle asphericity. Dynamic shape factors of quartz are measured by mass and mobility selecting particles and measuring their vacuum aerodynamic diameter. From this, dynamic shape factors in both the transition and vacuum regime can be derived. The measured dynamic shape factors of quartz agree quite well with the spheroidal shape distributions derived through studies of the optical properties.

Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosives.

PubMed

Hang, Gui-Yun; Yu, Wen-Li; Wang, Tao; Wang, Jin-Tao; Li, Zhen

2017-11-30

In this article, different CL-20/FOX-7 cocrystal models were established by the substitution method based on the molar ratios of CL-20:FOX-7. The structures and comprehensive properties, including mechanical properties, stabilities, and energy density, of different cocrystal models were obtained and compared with each other. The main aim was to estimate the influence of molar ratios on properties of cocrystal explosives. The molecular dynamics (MD) simulation results show that the cocrystal model with molar ratio 1:1 has the best mechanical properties and highest binding energy, so the CL-20/FOX-7 cocrystal model is more likely to form in 1:1 M ratio. The detonation parameters show that the cocrystal explosive exhibited preferable energy density and excellent detonation performance. In a word, the 1:1 cocrystal model has the best comprehensive properties, is very promising, and worth more theoretical investigations and experimental tests. This paper gives some original theories to better understand the cocrystal mechanism and provides some helpful guidance and useful instructions to help design CL-20 cocrystal explosives.

Mechanical Analyses for coupled Vegetation-Flow System

NASA Astrophysics Data System (ADS)

Chen, L.; Acharya, K.; Stone, M.

2010-12-01

Vegetation in riparian areas plays important roles in hydrology, geomorphology and ecology in local environment. Mechanical response of the aquatic vegetation to hydraulic forces and its impact on flow hydraulics have received considerable attention due to implications for flood control, habitat restoration, and water resources management. This study aims to advance understanding of the mechanical properties of in-stream vegetation including drag force, moment and stress. Dynamic changes of these properties under various flow conditions largely determine vegetation affected flow field and dynamic resistance with progressive bending, and hydraulic conditions for vegetation failure (rupture or wash-out) thus are critical for understanding the coupled vegetation-flow system. A new approach combining fluid and material mechanics is developed in this study to examine the behavior of both rigid and flexible vegetation. The major advantage of this approach is its capability to treat large deflection (bending) of plants and associated changes of mechanical properties in both vegetation and flow. Starting from simple emergent vegetation, both static and dynamic formulations of the problem are presented and the solutions are compared. Results show the dynamic behavior of a simplified system mimicking complex and real systems, implying the approach is able to disclose the physical essence of the coupled system. The approach is extended to complex vegetation under both submerged and emergent conditions using more realistic representation of biomechanical properties for vegetation.

Short-Range Order and Collective Dynamics of DMPC Bilayers: A Comparison between Molecular Dynamics Simulations, X-Ray, and Neutron Scattering Experiments

PubMed Central

Hub, Jochen S.; Salditt, Tim; Rheinstädter, Maikel C.; de Groot, Bert L.

2007-01-01

We present an extensive comparison of short-range order and short wavelength dynamics of a hydrated phospholipid bilayer derived by molecular dynamics simulations, elastic x-ray, and inelastic neutron scattering experiments. The quantities that are compared between simulation and experiment include static and dynamic structure factors, reciprocal space mappings, and electron density profiles. We show that the simultaneous use of molecular dynamics and diffraction data can help to extract real space properties like the area per lipid and the lipid chain ordering from experimental data. In addition, we assert that the interchain distance can be computed to high accuracy from the interchain correlation peak of the structure factor. Moreover, it is found that the position of the interchain correlation peak is not affected by the area per lipid, while its correlation length decreases linearly with the area per lipid. This finding allows us to relate a property of the structure factor quantitatively to the area per lipid. Finally, the short wavelength dynamics obtained from the simulations and from inelastic neutron scattering are analyzed and compared. The conventional interpretation in terms of the three-effective-eigenmode model is found to be only partly suitable to describe the complex fluid dynamics of lipid chains. PMID:17631531

Enhanced simulation software for rocket turbopump, turbulent, annular liquid seals

NASA Technical Reports Server (NTRS)

Padavala, Satya; Palazzolo, Alan

1994-01-01

One of the main objectives of this work is to develop a new dynamic analysis for liquid annular seals with arbitrary profile and to analyze a general distorted interstage seal of the space shuttle main engine high pressure oxygen turbopump (SSME-ATD-HPOTP). The dynamic analysis developed is based on a method originally proposed by Nelson and Nguyen. A simpler scheme based on cubic splines is found to be computationally more efficient and has better convergence properties at higher eccentricities. The first order solution of the original analysis is modified by including a more exact solution that takes into account the variation of perturbed variables along the circumference. A new set of equations for dynamic analysis are derived based on this more general model. A unified solution procedure that is valid for both Moody's and Hirs' friction models is presented. Dynamic analysis is developed for three different models: constant properties, variable properties, and thermal effects with variable properties. Arbitrarily varying seal profiles in both axial and circumferential directions are considered. An example case of an elliptical seal with varying degrees of axial curvature is analyzed in detail. A case study based on predicted clearances of an interstage seal of the SSME-ATD-HPOTP is presented. Dynamic coefficients based on external specified load are introduced to analyze seals that support a preload. The other objective of this work is to study the effect of large rotor displacements of SSME-ATD-HPOTP on the dynamics of the annular seal and the resulting transient motion. One task is to identify the magnitude of motion of the rotor about the centered position and establish limits of effectiveness of using current linear models. This task is accomplished by solving the bulk flow model seal governing equations directly for transient seal forces for any given type of motion, including motion with large eccentricities. Based on the above study, an equivalence is established between linearized coefficients based transient motion and the same motion as predicted by the original governing equations. An innovative method is developed to model nonlinearities in an annular seal based on dynamic coefficients computed at various static eccentricities. This method is thoroughly tested for various types of transient motion using bulk flow model results as a benchmark.

Shear and extensional properties of kefiran.

PubMed

Piermaría, Judith; Bengoechea, Carlos; Abraham, Analía Graciela; Guerrero, Antonio

2016-11-05

Kefiran is a neutral polysaccharide constituted by glucose and galactose produced by Lactobacillus kefiranofaciens. It is included into kefir grains and has several health promoting properties. In the present work, shear and extensional properties of different kefiran aqueous dispersions (0.5, 1 and 2% wt.) were assessed and compared to other neutral gums commonly used in food, cosmetic and pharmaceutics industries (methylcellulose, locust bean gum and guar gum). Kefiran showed shear flow characteristics similar to that displayed by other representative neutral gums, although it always yielded lower viscosities at a given concentration. For each gum system it was possible to find a correlation between dynamic and steady shear properties by a master curve including both the apparent and complex viscosities. When studying extensional properties of selected gums at 2% wt. by means of a capillary break-up rheometer, kefiran solutions did not show important extensional properties, displaying a behaviour close the Newtonian. Copyright © 2016 Elsevier Ltd. All rights reserved.

Physical properties of organic fullerene cocrystals

NASA Astrophysics Data System (ADS)

Macovez, Roberto

2017-12-01

The basic facts and fundamental properties of binary fullerene cocrystals are reviewed, focusing especially on solvates and salts of Buckminsterfullerene (C60), and hydrates of hydrophilic C60 derivatives. The examined properties include the lattice structure and the presence of orientational disorder and/or rotational dynamics (of both fullerenes and cocrystallizing moieties), thermodynamic properties such as decomposition enthalpies, and charge transport properties. Both thermodynamic properties and molecular orientational disorder shed light on the extent of intermolecular interactions in these binary solid-state systems. Comparison is carried out also with pristine fullerite and with the solid phases of functionalized C60. Interesting experimental findings on binary fullerene cocrystals include the simultaneous occurrence of rotations of both constituent molecular species, crystal morphologies reminiscent of quasi-crystalline behaviour, the observation of proton conduction in hydrate solids of hydrophilic fullerene derivatives, and the production of super-hard carbon materials by application of high pressures on solvated fullerene crystals.

A mathematical study of a random process proposed as an atmospheric turbulence model

NASA Technical Reports Server (NTRS)

Sidwell, K.

1977-01-01

A random process is formed by the product of a local Gaussian process and a random amplitude process, and the sum of that product with an independent mean value process. The mathematical properties of the resulting process are developed, including the first and second order properties and the characteristic function of general order. An approximate method for the analysis of the response of linear dynamic systems to the process is developed. The transition properties of the process are also examined.

Information processing via physical soft body

PubMed Central

Nakajima, Kohei; Hauser, Helmut; Li, Tao; Pfeifer, Rolf

2015-01-01

Soft machines have recently gained prominence due to their inherent softness and the resulting safety and resilience in applications. However, these machines also have disadvantages, as they respond with complex body dynamics when stimulated. These dynamics exhibit a variety of properties, including nonlinearity, memory, and potentially infinitely many degrees of freedom, which are often difficult to control. Here, we demonstrate that these seemingly undesirable properties can in fact be assets that can be exploited for real-time computation. Using body dynamics generated from a soft silicone arm, we show that they can be employed to emulate desired nonlinear dynamical systems. First, by using benchmark tasks, we demonstrate that the nonlinearity and memory within the body dynamics can increase the computational performance. Second, we characterize our system’s computational capability by comparing its task performance with a standard machine learning technique and identify its range of validity and limitation. Our results suggest that soft bodies are not only impressive in their deformability and flexibility but can also be potentially used as computational resources on top and for free. PMID:26014748

Reactivating dynamics for the susceptible-infected-susceptible model: a simple method to simulate the absorbing phase

NASA Astrophysics Data System (ADS)

Macedo-Filho, A.; Alves, G. A.; Costa Filho, R. N.; Alves, T. F. A.

2018-04-01

We investigated the susceptible-infected-susceptible model on a square lattice in the presence of a conjugated field based on recently proposed reactivating dynamics. Reactivating dynamics consists of reactivating the infection by adding one infected site, chosen randomly when the infection dies out, avoiding the dynamics being trapped in the absorbing state. We show that the reactivating dynamics can be interpreted as the usual dynamics performed in the presence of an effective conjugated field, named the reactivating field. The reactivating field scales as the inverse of the lattice number of vertices n, which vanishes at the thermodynamic limit and does not affect any scaling properties including ones related to the conjugated field.

Dynamics of embedded curves by doubly-nonlocal reaction-diffusion systems

NASA Astrophysics Data System (ADS)

von Brecht, James H.; Blair, Ryan

2017-11-01

We study a class of nonlocal, energy-driven dynamical models that govern the motion of closed, embedded curves from both an energetic and dynamical perspective. Our energetic results provide a variety of ways to understand physically motivated energetic models in terms of more classical, combinatorial measures of complexity for embedded curves. This line of investigation culminates in a family of complexity bounds that relate a rather broad class of models to a generalized, or weighted, variant of the crossing number. Our dynamic results include global well-posedness of the associated partial differential equations, regularity of equilibria for these flows as well as a more detailed investigation of dynamics near such equilibria. Finally, we explore a few global dynamical properties of these models numerically.

Dynamic Biological Functioning Important for Simulating and Stabilizing Ocean Biogeochemistry

NASA Astrophysics Data System (ADS)

Buchanan, P. J.; Matear, R. J.; Chase, Z.; Phipps, S. J.; Bindoff, N. L.

2018-04-01

The biogeochemistry of the ocean exerts a strong influence on the climate by modulating atmospheric greenhouse gases. In turn, ocean biogeochemistry depends on numerous physical and biological processes that change over space and time. Accurately simulating these processes is fundamental for accurately simulating the ocean's role within the climate. However, our simulation of these processes is often simplistic, despite a growing understanding of underlying biological dynamics. Here we explore how new parameterizations of biological processes affect simulated biogeochemical properties in a global ocean model. We combine 6 different physical realizations with 6 different biogeochemical parameterizations (36 unique ocean states). The biogeochemical parameterizations, all previously published, aim to more accurately represent the response of ocean biology to changing physical conditions. We make three major findings. First, oxygen, carbon, alkalinity, and phosphate fields are more sensitive to changes in the ocean's physical state. Only nitrate is more sensitive to changes in biological processes, and we suggest that assessment protocols for ocean biogeochemical models formally include the marine nitrogen cycle to assess their performance. Second, we show that dynamic variations in the production, remineralization, and stoichiometry of organic matter in response to changing environmental conditions benefit the simulation of ocean biogeochemistry. Third, dynamic biological functioning reduces the sensitivity of biogeochemical properties to physical change. Carbon and nitrogen inventories were 50% and 20% less sensitive to physical changes, respectively, in simulations that incorporated dynamic biological functioning. These results highlight the importance of a dynamic biology for ocean properties and climate.

Computer program for analysis of split-Stirling-cycle cryogenic coolers

NASA Technical Reports Server (NTRS)

Brown, M. T.; Russo, S. C.

1983-01-01

A computer program for predicting the detailed thermodynamic performance of split-Stirling-cycle refrigerators has been developed. The mathematical model includes the refrigerator cold head, free-displacer/regenerator, gas transfer line, and provision for modeling a mechanical or thermal compressor. To allow for dynamic processes (such as aerodynamic friction and heat transfer) temperature, pressure, and mass flow rate are varied by sub-dividing the refrigerator into an appropriate number of fluid and structural control volumes. Of special importance to modeling of cryogenic coolers is the inclusion of real gas properties, and allowance for variation of thermo-physical properties such as thermal conductivities, specific heats and viscosities, with temperature and/or pressure. The resulting model, therefore, comprehensively simulates the split-cycle cooler both spatially and temporally by reflecting the effects of dynamic processes and real material properties.

Quantum spin chains with multiple dynamics

NASA Astrophysics Data System (ADS)

Chen, Xiao; Fradkin, Eduardo; Witczak-Krempa, William

2017-11-01

Many-body systems with multiple emergent time scales arise in various contexts, including classical critical systems, correlated quantum materials, and ultracold atoms. We investigate such nontrivial quantum dynamics in a different setting: a spin-1 bilinear-biquadratic chain. It has a solvable entangled ground state, but a gapless excitation spectrum that is poorly understood. By using large-scale density matrix renormalization group simulations, we find that the lowest excitations have a dynamical exponent z that varies from 2 to 3.2 as we vary a coupling in the Hamiltonian. We find an additional gapless mode with a continuously varying exponent 2 ≤z <2.7 , which establishes the presence of multiple dynamics. In order to explain these striking properties, we construct a continuum wave function for the ground state, which correctly describes the correlations and entanglement properties. We also give a continuum parent Hamiltonian, but show that additional ingredients are needed to capture the excitations of the chain. By using an exact mapping to the nonequilibrium dynamics of a classical spin chain, we find that the large dynamical exponent is due to subdiffusive spin motion. Finally, we discuss the connections to other spin chains and to a family of quantum critical models in two dimensions.

Rapid Neocortical Dynamics: Cellular and Network Mechanisms

PubMed Central

Haider, Bilal; McCormick, David A.

2011-01-01

The highly interconnected local and large-scale networks of the neocortical sheet rapidly and dynamically modulate their functional connectivity according to behavioral demands. This basic operating principle of the neocortex is mediated by the continuously changing flow of excitatory and inhibitory synaptic barrages that not only control participation of neurons in networks but also define the networks themselves. The rapid control of neuronal responsiveness via synaptic bombardment is a fundamental property of cortical dynamics that may provide the basis of diverse behaviors, including sensory perception, motor integration, working memory, and attention. PMID:19409263

Quantum approach of mesoscopic magnet dynamics with spin transfer torque

NASA Astrophysics Data System (ADS)

Wang, Yong; Sham, L. J.

2013-05-01

We present a theory of magnetization dynamics driven by spin-polarized current in terms of the quantum master equation. In the spin coherent state representation, the master equation becomes a Fokker-Planck equation, which naturally includes the spin transfer and quantum fluctuation. The current electron scattering state is correlated to the magnet quantum states, giving rise to quantum correction to the electron transport properties in the usual semiclassical theory. In the large-spin limit, the magnetization dynamics is shown to obey the Hamilton-Jacobi equation or the Hamiltonian canonical equations.

Southeast Atlantic Cloud Properties in a Multivariate Statistical Model - How Relevant is Air Mass History for Local Cloud Properties?

NASA Astrophysics Data System (ADS)

Fuchs, Julia; Cermak, Jan; Andersen, Hendrik

2017-04-01

This study aims at untangling the impacts of external dynamics and local conditions on cloud properties in the Southeast Atlantic (SEA) by combining satellite and reanalysis data using multivariate statistics. The understanding of clouds and their determinants at different scales is important for constraining the Earth's radiative budget, and thus prominent in climate-system research. In this study, SEA stratocumulus cloud properties are observed not only as the result of local environmental conditions but also as affected by external dynamics and spatial origins of air masses entering the study area. In order to assess to what extent cloud properties are impacted by aerosol concentration, air mass history, and meteorology, a multivariate approach is conducted using satellite observations of aerosol and cloud properties (MODIS, SEVIRI), information on aerosol species composition (MACC) and meteorological context (ERA-Interim reanalysis). To account for the often-neglected but important role of air mass origin, information on air mass history based on HYSPLIT modeling is included in the statistical model. This multivariate approach is intended to lead to a better understanding of the physical processes behind observed stratocumulus cloud properties in the SEA.

A supramolecular biomimetic skin combining a wide spectrum of mechanical properties and multiple sensory capabilities.

PubMed

Lei, Zhouyue; Wu, Peiyi

2018-03-19

Biomimetic skin-like materials, capable of adapting shapes to variable environments and sensing external stimuli, are of great significance in a wide range of applications, including artificial intelligence, soft robotics, and smart wearable devices. However, such highly sophisticated intelligence has been mainly found in natural creatures while rarely realized in artificial materials. Herein, we fabricate a type of biomimetic iontronics to imitate natural skins using supramolecular polyelectrolyte hydrogels. The dynamic viscoelastic networks provide the biomimetic skin with a wide spectrum of mechanical properties, including flexible reconfiguration ability, robust elasticity, extremely large stretchability, autonomous self-healability, and recyclability. Meanwhile, polyelectrolytes' ionic conductivity allows multiple sensory capabilities toward temperature, strain, and stress. This work provides not only insights into dynamic interactions and sensing mechanism of supramolecular iontronics, but may also promote the development of biomimetic skins with sophisticated intelligence similar to natural skins.

Selected Aspects of Markovian and Non-Markovian Quantum Master Equations

NASA Astrophysics Data System (ADS)

Lendi, K.

A few particular marked properties of quantum dynamical equations accounting for general relaxation and dissipation are selected and summarized in brief. Most results derive from the universal concept of complete positivity. The considerations mainly regard genuinely irreversible processes as characterized by a unique asymptotically stationary final state for arbitrary initial conditions. From ordinary Markovian master equations and associated quantum dynamical semigroup time-evolution, derivations of higher order Onsager coefficients and related entropy production are discussed. For general processes including non-faithful states a regularized version of quantum relative entropy is introduced. Further considerations extend to time-dependent infinitesimal generators of time-evolution and to a possible description of propagation of initial states entangled between open system and environment. In the coherence-vector representation of the full non-Markovian equations including entangled initial states, first results are outlined towards identifying mathematical properties of a restricted class of trial integral-kernel functions suited to phenomenological applications.

NASA geometry data exchange specification for computational fluid dynamics (NASA IGES)

NASA Technical Reports Server (NTRS)

Blake, Matthew W.; Kerr, Patricia A.; Thorp, Scott A.; Jou, Jin J.

1994-01-01

This document specifies a subset of an existing product data exchange specification that is widely used in industry and government. The existing document is called the Initial Graphics Exchange Specification. This document, a subset of IGES, is intended for engineers analyzing product performance using tools such as computational fluid dynamics (CFD) software. This document specifies how to define mathematically and exchange the geometric model of an object. The geometry is represented utilizing nonuniform rational B-splines (NURBS) curves and surfaces. Only surface models are represented; no solid model representation is included. This specification does not include most of the other types of product information available in IGES (e.g., no material properties or surface finish properties) and does not provide all the specific file format details of IGES. The data exchange protocol specified in this document is fully conforming to the American National Standard (ANSI) IGES 5.2.

Dynamics of dissolved organic matter (DOM) in a typical inland lake of the Three Gorges Reservoir area: Fluorescent properties and their implications for dissolved mercury species.

PubMed

Jiang, Tao; Chen, Xueshuang; Wang, Dingyong; Liang, Jian; Bai, Weiyang; Zhang, Cheng; Wang, Qilei; Wei, Shiqiang

2018-01-15

Dissolved organic matter (DOM) plays an important environmental and ecological role in inland aquatic systems, including lakes. In this study, using fluorescence analysis, we investigated the seasonal dynamics of DOM characteristics in Changshou Lake, which is a typical inland lake in the Three Gorges Reservoir (TGR) area. We also discuss the environmental implications of DOM for mercury (Hg) dynamics. Based on the origins of two end-members, the variations in DOM observed in this study in Changshou Lake suggest that hydrological processes (e.g., terrestrial inputs resulting from runoff and humic-like component residences) and biological activities (e.g., microbial and algae growth) are the two main principal components controlling the seasonal dynamics of DOM characteristics. Furthermore, the dynamics of dissolved Hg co-varied with variations in DOM properties, rather than with dissolved organic carbon (DOC) concentrations. This indicates that the previously reported simple correlations between DOC and Hg were not comprehensive and may lead to misunderstanding the interactions between DOM and Hg. Therefore, we recommend that when using DOM-Hg correlations to evaluate the role of DOM in the environmental fate of Hg, especially in field investigations of the spatial and temporal distribution of Hg, the properties of DOM must be taken into account. Copyright © 2017 Elsevier Ltd. All rights reserved.

Using Electromagnetic Induction Technique to Detect Hydropedological Dynamics: Principles and Applications

NASA Astrophysics Data System (ADS)

Zhu, Qing; Liao, Kaihua; Doolittle, James; Lin, Henry

2014-05-01

Hydropedological dynamics including soil moisture variation, subsurface flow, and spatial distributions of different soil properties are important parameters in ecological, environmental, hydrological, and agricultural modeling and applications. However, technical gap exists in mapping these dynamics at intermediate spatial scale (e.g., farm and catchment scales). At intermediate scales, in-situ monitoring provides detailed data, but is restricted in number and spatial coverage; while remote sensing provides more acceptable spatial coverage, but has comparatively low spatial resolution, limited observation depths, and is greatly influenced by the surface condition and climate. As a non-invasive, fast, and convenient geophysical tool, electromagnetic induction (EMI) measures soil apparent electrical conductivity (ECa) and has great potential to bridge this technical gap. In this presentation, principles of different EMI meters are briefly introduced. Then, case studies of using repeated EMI to detect spatial distributions of subsurface convergent flow, soil moisture dynamics, soil types and their transition zones, and different soil properties are presented. The suitability, effectiveness, and accuracy of EMI are evaluated for mapping different hydropedological dynamics. Lastly, contributions of different hydropedological and terrain properties on soil ECa are quantified under different wetness conditions, seasons, and land use types using Classification and Regression Tree model. Trend removal and residual analysis are then used for further mining of EMI survey data. Based on these analyses, proper EMI survey designs and data processing are proposed.

Numerical Investigation of the Dynamic Properties of Intermittent Jointed Rock Models Subjected to Cyclic Uniaxial Compression

NASA Astrophysics Data System (ADS)

Liu, Yi; Dai, Feng; Zhao, Tao; Xu, Nu-wen

2017-01-01

Intermittent jointed rocks, which exist in a myriad of engineering projects, are extraordinarily susceptible to cyclic loadings. Understanding the dynamic fatigue properties of jointed rocks is necessary for evaluating the stability of rock engineering structures. This study numerically investigated the influences of cyclic loading conditions (i.e., frequency, maximum stress and amplitude) and joint geometric configurations (i.e., dip angle, persistency and interspace) on the dynamic fatigue mechanisms of jointed rock models. A reduction model of stiffness and strength was first proposed, and then, sixteen cyclic uniaxial loading tests with distinct loading parameters and joint geometries were simulated. Our results indicate that the reduction model can effectively reproduce the hysteresis loops and the accumulative plastic deformation of jointed rocks in the cyclic process. Both the loading parameters and the joint geometries significantly affect the dynamic properties, including the irreversible strain, damage evolution, dynamic residual strength and fatigue life. Three failure modes of jointed rocks, which are principally controlled by joint geometries, occur in the simulations: splitting failure through the entire rock sample, sliding failure along joint planes and mixed failure, which are principally controlled by joint geometries. Furthermore, the progressive failure processes of the jointed rock samples are numerically observed, and the different loading stages can be distinguished by the relationship between the number of broken bonds and the axial stress.

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

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

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulationsmore » as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water. Published by AIP Publishing.« less

A simple method for characterizing passive and active neuronal properties: application to striatal neurons.

PubMed

Lepora, Nathan F; Blomeley, Craig P; Hoyland, Darren; Bracci, Enrico; Overton, Paul G; Gurney, Kevin

2011-11-01

The study of active and passive neuronal dynamics usually relies on a sophisticated array of electrophysiological, staining and pharmacological techniques. We describe here a simple complementary method that recovers many findings of these more complex methods but relies only on a basic patch-clamp recording approach. Somatic short and long current pulses were applied in vitro to striatal medium spiny (MS) and fast spiking (FS) neurons from juvenile rats. The passive dynamics were quantified by fitting two-compartment models to the short current pulse data. Lumped conductances for the active dynamics were then found by compensating this fitted passive dynamics within the current-voltage relationship from the long current pulse data. These estimated passive and active properties were consistent with previous more complex estimations of the neuron properties, supporting the approach. Relationships within the MS and FS neuron types were also evident, including a graduation of MS neuron properties consistent with recent findings about D1 and D2 dopamine receptor expression. Application of the method to simulated neuron data supported the hypothesis that it gives reasonable estimates of membrane properties and gross morphology. Therefore detailed information about the biophysics can be gained from this simple approach, which is useful for both classification of neuron type and biophysical modelling. Furthermore, because these methods rely upon no manipulations to the cell other than patch clamping, they are ideally suited to in vivo electrophysiology. © 2011 The Authors. European Journal of Neuroscience © 2011 Federation of European Neuroscience Societies and Blackwell Publishing Ltd.

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice [How good is the MB-pol many-body potential for water?

DOE PAGES

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp; ...

2016-11-17

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. Here, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. We investigate several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure through classical molecular dynamics simulations as amore » function of temperature. Furthermore, the structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water.« less

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice [How good is the MB-pol many-body potential for water?

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

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. Here, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. We investigate several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure through classical molecular dynamics simulations as amore » function of temperature. Furthermore, the structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water.« less

MI-Sim: A MATLAB package for the numerical analysis of microbial ecological interactions.

PubMed

Wade, Matthew J; Oakley, Jordan; Harbisher, Sophie; Parker, Nicholas G; Dolfing, Jan

2017-01-01

Food-webs and other classes of ecological network motifs, are a means of describing feeding relationships between consumers and producers in an ecosystem. They have application across scales where they differ only in the underlying characteristics of the organisms and substrates describing the system. Mathematical modelling, using mechanistic approaches to describe the dynamic behaviour and properties of the system through sets of ordinary differential equations, has been used extensively in ecology. Models allow simulation of the dynamics of the various motifs and their numerical analysis provides a greater understanding of the interplay between the system components and their intrinsic properties. We have developed the MI-Sim software for use with MATLAB to allow a rigorous and rapid numerical analysis of several common ecological motifs. MI-Sim contains a series of the most commonly used motifs such as cooperation, competition and predation. It does not require detailed knowledge of mathematical analytical techniques and is offered as a single graphical user interface containing all input and output options. The tools available in the current version of MI-Sim include model simulation, steady-state existence and stability analysis, and basin of attraction analysis. The software includes seven ecological interaction motifs and seven growth function models. Unlike other system analysis tools, MI-Sim is designed as a simple and user-friendly tool specific to ecological population type models, allowing for rapid assessment of their dynamical and behavioural properties.

Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

John, Christopher; Spura, Thomas; Habershon, Scott; Kühne, Thomas D.

2016-04-01

We present a simple and accurate computational method which facilitates ab initio path-integral molecular dynamics simulations, where the quantum-mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions using density functional theory. This development will enable routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations of condensed-phase systems.

Manifestations of Dynamical Localization in the Disordered XXZ Spin Chain

NASA Astrophysics Data System (ADS)

Elgart, Alexander; Klein, Abel; Stolz, Günter

2018-04-01

We study disordered XXZ spin chains in the Ising phase exhibiting droplet localization, a single cluster localization property we previously proved for random XXZ spin chains. It holds in an energy interval I near the bottom of the spectrum, known as the droplet spectrum. We establish dynamical manifestations of localization in the energy window I, including non-spreading of information, zero-velocity Lieb-Robinson bounds, and general dynamical clustering. Our results do not rely on knowledge of the dynamical characteristics of the model outside the droplet spectrum. A byproduct of our analysis is that for random XXZ spin chains this droplet localization can happen only inside the droplet spectrum.

Thermal effect on the dynamic infiltration of water into single-walled carbon nanotubes.

PubMed

Zhao, Jianbing; Liu, Ling; Culligan, Patricia J; Chen, Xi

2009-12-01

Thermally induced variation in wetting ability in a confined nanoenvironment, indicated by the change in infiltration pressure as water molecules enter a model single-walled carbon nanotube submerged in aqueous environment, is investigated using molecular dynamics simulations. The temperature-dependent infiltration behavior is impacted in part by the thermally excited radial oscillation of the carbon nanotube, and in part by the variations of fundamental physical properties at the molecular level, including the hydrogen bonding interaction. The thermal effect is also closely coupled with the nanotube size effect and loading rate effect. Manipulation of the thermally responsive infiltration properties could facilitate the development of a next-generation thermal energy converter based on nanoporous materials.

Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La(3+).

PubMed

Terrier, Cyril; Vitorge, Pierre; Gaigeot, Marie-Pierre; Spezia, Riccardo; Vuilleumier, Rodolphe

2010-07-28

Structural and electronic properties of La(3+) immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car-Parrinello simulations providing that both the La pseudopotential and conditions of the dynamics (fictitious mass and time step) are carefully set up. DFT-MD explicitly treats electronic densities and is shown here to provide a theoretical justification to the necessity of including polarization when studying highly charged cations such as lanthanoids(III) with classical MD. La(3+) was found to strongly polarize the water molecules located in the first shell, giving rise to dipole moments about 0.5 D larger than those of bulk water molecules. Finally, analyzing Kohn-Sham orbitals, we found La(3+) empty 4f orbitals extremely compact and to a great extent uncoupled from the water conduction band, while the 5d empty orbitals exhibit mixing with unoccupied states of water.

Relevant interactions of antimicrobial iron chelators and membrane models revealed by nuclear magnetic resonance and molecular dynamics simulations.

PubMed

Coimbra, João T S; Moniz, Tânia; Brás, Natércia F; Ivanova, Galya; Fernandes, Pedro A; Ramos, Maria J; Rangel, Maria

2014-12-18

The dynamics and interaction of 3-hydroxy-4-pyridinone fluorescent iron chelators, exhibiting antimicrobial properties, with biological membranes were evaluated through NMR and molecular dynamics simulations. Both NMR and MD simulation results support a strong interaction of the chelators with the lipid bilayers that seems to be strengthened for the rhodamine containing compounds, in particular for compounds that include ethyl groups and a thiourea link. For the latter type of compounds the interaction reaches the hydrophobic core of the lipid bilayer. The molecular docking and MD simulations performed for the potential interaction of the chelators with DC-SIGN receptors provide valuable information regarding the cellular uptake of these compounds since the results show that the fluorophore fragment of the molecular framework is essential for an efficient binding. Putting together our previous and present results, we put forward the hypothesis that all the studied fluorescent chelators have access to the cell, their uptake occurs through different pathways and their permeation properties correlate with a better access to the cell and its compartments and, consequently, with the chelators antimicrobial properties.

Coupled acoustic-gravity field for dynamic evaluation of ion exchange with a single resin bead.

PubMed

Kanazaki, Takahiro; Hirawa, Shungo; Harada, Makoto; Okada, Tetsuo

2010-06-01

A coupled acoustic-gravity field is efficient for entrapping a particle at the position determined by its acoustic properties rather than its size. This field has been applied to the dynamic observation of ion-exchange reactions occurring in a single resin bead. The replacement of counterions in an ion-exchange resin induces changes in its acoustic properties, such as density and compressibility. Therefore, we can visually trace the advancement of an ion-exchange reaction as a time change in the levitation position of a resin bead entrapped in the field. Cation-exchange reactions occurring in resin beads with diameters of 40-120 microm are typically completed within 100-200 s. Ion-exchange equilibrium or kinetics is often evaluated with off-line chemical analyses, which require a batch amount of ion exchangers. Measurements with a single resin particle allow us to evaluate ion-exchange dynamics and kinetics of ions including those that are difficult to measure by usual off-line analyses. The diffusion properties of ions in resins have been successfully evaluated from the time change in the levitation positions of resin beads.

Lattice Dynamics Study of Phonon Instability and Thermal Properties of Type-I Clathrate K8Si46 under High Pressure

PubMed Central

Zhang, Wei; Zeng, Zhao Yi; Ge, Ni Na; Li, Zhi Guo

2016-01-01

For a further understanding of the phase transitions mechanism in type-I silicon clathrates K8Si46, ab initio self-consistent electronic calculations combined with linear-response method have been performed to investigate the vibrational properties of alkali metal K atoms encapsulated type-I silicon-clathrate under pressure within the framework of density functional perturbation theory. Our lattice dynamics simulation results showed that the pressure induced phase transition of K8Si46 was believed to be driven by the phonon instability of the calthrate lattice. Analysis of the evolution of the partial phonon density of state with pressure, a legible dynamic picture for both guest K atoms and host lattice, was given. In addition, based on phonon calculations and combined with quasi-harmonic approximation, the specific heat of K8Si46 was derived, which agreed very well with experimental results. Also, other important thermal properties including the thermal expansion coefficients and Grüneisen parameters of K8Si46 under different temperature and pressure were also predicted. PMID:28773736

Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein

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

Kuffel, Anna; Czapiewski, Dariusz; Zielkiewicz, Jan, E-mail: jaz@chem.pg.gda.pl

2015-10-07

The dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties of solvation water of ice around its two crystallographic planes: basal and prism. Three main conclusions are inferred from our investigations. The first one is that the solvation shell of CfAFP does not seem to be particularlymore » far-ranged, at least not beyond what is usually observed for proteins that do not interact with ice. Therefore, it does not appear to us that the antifreeze activity is enhanced by a long-ranged retardation of water mobility. Also the correlation between the collective mobility of water and the collective mobility of protein atoms highly resembles the one measured for the protein that does not interact with ice. Our second conclusion is that the dynamical properties of solvation water of CfAFP are non-uniform. The dynamics of solvation water of ice-binding plane is, in some respects, different from the dynamics of solvation water of the two remaining planes. The feature that distinguishes the dynamics of solvation water of the three planes is the activation energy of diffusion process. The third conclusion is that—from the three analyzed solvation shells of CfAFP—the dynamical properties of solvation water of the ice-binding plane resemble the most the properties of solvation water of ice; note, however, that these properties still clearly differ from the dynamic properties of solvation water of ice.« less

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

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

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

Dynamic defect correlations dominate activated electronic transport in SrTiO3

PubMed Central

Snijders, Paul C.; Şen, Cengiz; McConnell, Michael P.; Ma, Ying-Zhong; May, Andrew F.; Herklotz, Andreas; Wong, Anthony T.; Ward, T. Zac

2016-01-01

Strontium titanate (SrTiO3, STO) is a critically important material for the study of emergent electronic phases in complex oxides, as well as for the development of applications based on their heterostructures. Despite the large body of knowledge on STO, there are still many uncertainties regarding the role of defects in the properties of STO, including their influence on ferroelectricity in bulk STO and ferromagnetism in STO-based heterostructures. We present a detailed analysis of the decay of persistent photoconductivity in STO single crystals with defect concentrations that are relatively low but significantly affect their electronic properties. The results show that photo-activated electron transport cannot be described by a superposition of the properties due to independent point defects as current models suggest but is, instead, governed by defect complexes that interact through dynamic correlations. These results emphasize the importance of defect correlations for activated electronic transport properties of semiconducting and insulating perovskite oxides. PMID:27443503

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

NASA Astrophysics Data System (ADS)

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; Carter, Emily A.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.

2017-02-01

A new modified embedded-atom method (MEAM) force field is developed for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997), 10.1103/PhysRevLett.79.2482], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquid density, self-diffusivity, viscosity, and vapor-liquid surface tension. It is shown that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

DOE PAGES

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; ...

2017-02-01

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

Dynamic defect correlations dominate activated electronic transport in SrTiO 3

DOE PAGES

Snijders, Paul C.; Sen, Cengiz; McConnell, Michael P.; ...

2016-07-22

Strontium titanate (SrTiO 3, STO) is a critically important material for the study of emergent electronic phases in complex oxides, as well as for the development of applications based on their heterostructures. Despite the large body of knowledge on STO, there are still many uncertainties regarding the role of defects in the properties of STO, including their influence on ferroelectricity in bulk STO and ferromagnetism in STO-based heterostructures. In this paper, we present a detailed analysis of the decay of persistent photoconductivity in STO single crystals with defect concentrations that are relatively low but significantly affect their electronic properties. Themore » results show that photo-activated electron transport cannot be described by a superposition of the properties due to independent point defects as current models suggest but is, instead, governed by defect complexes that interact through dynamic correlations. In conclusion, these results emphasize the importance of defect correlations for activated electronic transport properties of semiconducting and insulating perovskite oxides.« less

Technology Tips

ERIC Educational Resources Information Center

Santos-Trigo, Manuel

2004-01-01

A dynamic program for geometry called Cabri Geometry II is used to examine properties of figures like triangles and make connections with other mathematical ideas like ellipse. The technology tip includes directions for creating such a problem with technology and suggestions for exploring it.

Circulation of Heavy Ions and Their Dynamical Effects in the Magnetosphere: Recent Observations and Models

NASA Astrophysics Data System (ADS)

Kronberg, Elena A.; Ashour-Abdalla, Maha; Dandouras, Iannis; Delcourt, Dominique C.; Grigorenko, Elena E.; Kistler, Lynn M.; Kuzichev, Ilya V.; Liao, Jing; Maggiolo, Romain; Malova, Helmi V.; Orlova, Ksenia G.; Peroomian, Vahe; Shklyar, David R.; Shprits, Yuri Y.; Welling, Daniel T.; Zelenyi, Lev M.

2014-11-01

Knowledge of the ion composition in the near-Earth's magnetosphere and plasma sheet is essential for the understanding of magnetospheric processes and instabilities. The presence of heavy ions of ionospheric origin in the magnetosphere, in particular oxygen (O+), influences the plasma sheet bulk properties, current sheet (CS) thickness and its structure. It affects reconnection rates and the formation of Kelvin-Helmholtz instabilities. This has profound consequences for the global magnetospheric dynamics, including geomagnetic storms and substorm-like events. The formation and demise of the ring current and the radiation belts are also dependent on the presence of heavy ions. In this review we cover recent advances in observations and models of the circulation of heavy ions in the magnetosphere, considering sources, transport, acceleration, bulk properties, and the influence on the magnetospheric dynamics. We identify important open questions and promising avenues for future research.

Digital item for digital human memory--television commerce application: family tree albuming system

NASA Astrophysics Data System (ADS)

Song, Jaeil; Lee, Hyejoo; Hong, JinWoo

2004-01-01

Technical advance in creating, storing digital media in daily life enables computers to capture human life and remember it as people do. A critical point with digitizing human life is how to recall bits of experience that are associated by semantic information. This paper proposes a technique for structuring dynamic digital object based on MPEG-21 Digital Item (DI) in order to recall human"s memory and providing interactive TV service on family tree albuming system as one of its applications. DIs are a dynamically reconfigurable, uniquely identified, described by a descriptor language, logical unit for structuring relationship among multiple media resources. Digital Item Processing (DIP) provides the means to interact with DIs to remind context to user, with active properties where objects have executable properties. Each user can adapt DIs" active properties to tailor the behavior of DIs to match his/her own specific needs. DIs" technologies in Intellectual Property Management and Protection (IPMP) can be used for privacy protection. In the interaction between the social space and technological space, the internal dynamics of family life fits well sharing family albuming service via family television. Family albuming service can act as virtual communities builders for family members. As memory is shared between family members, multiple annotations (including active properties on contextual information) will be made with snowballing value.

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.

Perspective: chemical dynamics simulations of non-statistical reaction dynamics

PubMed Central

Ma, Xinyou; Hase, William L.

2017-01-01

Non-statistical chemical dynamics are exemplified by disagreements with the transition state (TS), RRKM and phase space theories of chemical kinetics and dynamics. The intrinsic reaction coordinate (IRC) is often used for the former two theories, and non-statistical dynamics arising from non-IRC dynamics are often important. In this perspective, non-statistical dynamics are discussed for chemical reactions, with results primarily obtained from chemical dynamics simulations and to a lesser extent from experiment. The non-statistical dynamical properties discussed are: post-TS dynamics, including potential energy surface bifurcations, product energy partitioning in unimolecular dissociation and avoiding exit-channel potential energy minima; non-RRKM unimolecular decomposition; non-IRC dynamics; direct mechanisms for bimolecular reactions with pre- and/or post-reaction potential energy minima; non-TS theory barrier recrossings; and roaming dynamics. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’. PMID:28320906

Biologically inspired rate control of chaos.

PubMed

Olde Scheper, Tjeerd V

2017-10-01

The overall intention of chaotic control is to eliminate chaos and to force the system to become stable in the classical sense. In this paper, I demonstrate a more subtle method that does not eliminate all traces of chaotic behaviour; yet it consistently, and reliably, can provide control as intended. The Rate Control of Chaos (RCC) method is derived from metabolic control processes and has several remarkable properties. RCC can control complex systems continuously, and unsupervised, it can also maintain control across bifurcations, and in the presence of significant systemic noise. Specifically, I show that RCC can control a typical set of chaotic models, including the 3 and 4 dimensional chaotic Lorenz systems, in all modes. Furthermore, it is capable of controlling spatiotemporal chaos without supervision and maintains control of the system across bifurcations. This property of RCC allows a dynamic system to operate in parameter spaces that are difficult to control otherwise. This may be particularly interesting for the control of forced systems or dynamic systems that are chaotically perturbed. These control properties of RCC are applicable to a range of dynamic systems, thereby appearing to have far-reaching effects beyond just controlling chaos. RCC may also point to the existence of a biochemical control function of an enzyme, to stabilise the dynamics of the reaction cascade.

Adaptive control of interface by temperature and interface profile feedback in transparent multi-zone crystal growth furnace

NASA Technical Reports Server (NTRS)

Batur, Celal

1991-01-01

The objective of this research is to control the dynamics of multizone programmable crystal growth furnaces. Due to the inevitable heat exchange among different heating zones and the transient nature of the process, the dynamics of multizone furnaces is time varying, distributed, and therefore complex in nature. Electrical power to heating zones and the translational speed of the ampoule are employed as inputs to control the dynamics. Structural properties of the crystal is the ultimate aim of this adaptive control system. These properties can be monitored in different ways. Following an order of complexity, these may include: (1) on line measurement of the material optical properties such as the refractive index of crystal; (2) on line x-ray imaging of the interface topology; (3) on line optical quantification of the interface profile such as the determination of concavity or convexity of the interface shape; and (4) on line temperature measurement at points closest to the material such as measurements of the ampoule's outside and inside surface temperatures. The research performed makes use of the temperature and optical measurements, specified in (3) and (4) as the outputs of furnace dynamics. However, if the instrumentation is available, the proposed control methodology can be extended to the measurements listed in (1) and (2).

Static and dynamic properties of smoothed dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Alizadehrad, Davod; Fedosov, Dmitry A.

2018-03-01

In this paper, static and dynamic properties of the smoothed dissipative particle dynamics (SDPD) method are investigated. We study the effect of method parameters on SDPD fluid properties, such as structure, speed of sound, and transport coefficients, and show that a proper choice of parameters leads to a well-behaved and accurate fluid model. In particular, the speed of sound, the radial distribution function (RDF), shear-thinning of viscosity, the mean-squared displacement (〈R2 〉 ∝ t), and the Schmidt number (Sc ∼ O (103) - O (104)) can be controlled, such that the model exhibits a fluid-like behavior for a wide range of temperatures in simulations. Furthermore, in addition to the consideration of fluid density variations for fluid compressibility, a more challenging test of incompressibility is performed by considering the Poisson ratio and divergence of velocity field in an elongational flow. Finally, as an example of complex-fluid flow, we present the applicability and validity of the SDPD method with an appropriate choice of parameters for the simulation of cellular blood flow in irregular geometries. In conclusion, the results demonstrate that the SDPD method is able to approximate well a nearly incompressible fluid behavior, which includes hydrodynamic interactions and consistent thermal fluctuations, thereby providing, a powerful approach for simulations of complex mesoscopic systems.

Water at surfaces with tunable surface chemistries

NASA Astrophysics Data System (ADS)

Sanders, Stephanie E.; Vanselous, Heather; Petersen, Poul B.

2018-03-01

Aqueous interfaces are ubiquitous in natural environments, spanning atmospheric, geological, oceanographic, and biological systems, as well as in technical applications, such as fuel cells and membrane filtration. Where liquid water terminates at a surface, an interfacial region is formed, which exhibits distinct properties from the bulk aqueous phase. The unique properties of water are governed by the hydrogen-bonded network. The chemical and physical properties of the surface dictate the boundary conditions of the bulk hydrogen-bonded network and thus the interfacial properties of the water and any molecules in that region. Understanding the properties of interfacial water requires systematically characterizing the structure and dynamics of interfacial water as a function of the surface chemistry. In this review, we focus on the use of experimental surface-specific spectroscopic methods to understand the properties of interfacial water as a function of surface chemistry. Investigations of the air-water interface, as well as efforts in tuning the properties of the air-water interface by adding solutes or surfactants, are briefly discussed. Buried aqueous interfaces can be accessed with careful selection of spectroscopic technique and sample configuration, further expanding the range of chemical environments that can be probed, including solid inorganic materials, polymers, and water immiscible liquids. Solid substrates can be finely tuned by functionalization with self-assembled monolayers, polymers, or biomolecules. These variables provide a platform for systematically tuning the chemical nature of the interface and examining the resulting water structure. Finally, time-resolved methods to probe the dynamics of interfacial water are briefly summarized before discussing the current status and future directions in studying the structure and dynamics of interfacial water.

Amyotrophic lateral sclerosis-linked mutations increase the viscosity of liquid-like TDP-43 RNP granules in neurons.

PubMed

Gopal, Pallavi P; Nirschl, Jeffrey J; Klinman, Eva; Holzbaur, Erika L F

2017-03-21

Ribonucleoprotein (RNP) granules are enriched in specific RNAs and RNA-binding proteins (RBPs) and mediate critical cellular processes. Purified RBPs form liquid droplets in vitro through liquid-liquid phase separation and liquid-like non-membrane-bound structures in cells. Mutations in the human RBPs TAR-DNA binding protein 43 (TDP-43) and RNA-binding protein FUS cause amyotrophic lateral sclerosis (ALS), but the biophysical properties of these proteins have not yet been studied in neurons. Here, we show that TDP-43 RNP granules in axons of rodent primary cortical neurons display liquid-like properties, including fusion with rapid relaxation to circular shape, shear stress-induced deformation, and rapid fluorescence recovery after photobleaching. RNP granules formed from wild-type TDP-43 show distinct biophysical properties depending on axonal location, suggesting maturation to a more stabilized structure is dependent on subcellular context, including local density and aging. Superresolution microscopy demonstrates that the stabilized population of TDP-43 RNP granules in the proximal axon is less circular and shows spiculated edges, whereas more distal granules are both more spherical and more dynamic. RNP granules formed by ALS-linked mutant TDP-43 are more viscous and exhibit disrupted transport dynamics. We propose these altered properties may confer toxic gain of function and reflect differential propensity for pathological transformation.

Recent Developments in OVERGRID, OVERFLOW-2 and Chimera Grid Tools Scripts

NASA Technical Reports Server (NTRS)

Chan, William M.

2004-01-01

OVERGRID and OVERFLOW-2 feature easy to use multiple-body dynamics. The new features of OVERGRID include a preliminary chemistry interface, standard atmosphere and mass properties calculators, a simple unsteady solution viewer, and a debris tracking interface. Script library development in Chimera Grid Tools has applications in turbopump grid generation. This viewgraph presentation profiles multiple component dynamics, validation test cases for a sphere, cylinder, and oscillating airfoil, and debris analysis.

A state space approach for piecewise-linear recurrent neural networks for identifying computational dynamics from neural measurements.

PubMed

Durstewitz, Daniel

2017-06-01

The computational and cognitive properties of neural systems are often thought to be implemented in terms of their (stochastic) network dynamics. Hence, recovering the system dynamics from experimentally observed neuronal time series, like multiple single-unit recordings or neuroimaging data, is an important step toward understanding its computations. Ideally, one would not only seek a (lower-dimensional) state space representation of the dynamics, but would wish to have access to its statistical properties and their generative equations for in-depth analysis. Recurrent neural networks (RNNs) are a computationally powerful and dynamically universal formal framework which has been extensively studied from both the computational and the dynamical systems perspective. Here we develop a semi-analytical maximum-likelihood estimation scheme for piecewise-linear RNNs (PLRNNs) within the statistical framework of state space models, which accounts for noise in both the underlying latent dynamics and the observation process. The Expectation-Maximization algorithm is used to infer the latent state distribution, through a global Laplace approximation, and the PLRNN parameters iteratively. After validating the procedure on toy examples, and using inference through particle filters for comparison, the approach is applied to multiple single-unit recordings from the rodent anterior cingulate cortex (ACC) obtained during performance of a classical working memory task, delayed alternation. Models estimated from kernel-smoothed spike time data were able to capture the essential computational dynamics underlying task performance, including stimulus-selective delay activity. The estimated models were rarely multi-stable, however, but rather were tuned to exhibit slow dynamics in the vicinity of a bifurcation point. In summary, the present work advances a semi-analytical (thus reasonably fast) maximum-likelihood estimation framework for PLRNNs that may enable to recover relevant aspects of the nonlinear dynamics underlying observed neuronal time series, and directly link these to computational properties.

Exploiting short-term memory in soft body dynamics as a computational resource.

PubMed

Nakajima, K; Li, T; Hauser, H; Pfeifer, R

2014-11-06

Soft materials are not only highly deformable, but they also possess rich and diverse body dynamics. Soft body dynamics exhibit a variety of properties, including nonlinearity, elasticity and potentially infinitely many degrees of freedom. Here, we demonstrate that such soft body dynamics can be employed to conduct certain types of computation. Using body dynamics generated from a soft silicone arm, we show that they can be exploited to emulate functions that require memory and to embed robust closed-loop control into the arm. Our results suggest that soft body dynamics have a short-term memory and can serve as a computational resource. This finding paves the way towards exploiting passive body dynamics for control of a large class of underactuated systems. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

Social opinion dynamics is not chaotic

NASA Astrophysics Data System (ADS)

Lim, Chjan; Zhang, Weituo

2016-08-01

Motivated by the research on social opinion dynamics over large and dense networks, a general framework for verifying the monotonicity property of multi-agent dynamics is introduced. This allows a derivation of sociologically meaningful sufficient conditions for monotonicity that are tailor-made for social opinion dynamics, which typically have high nonlinearity. A direct consequence of monotonicity is that social opinion dynamics is nonchaotic. A key part of this framework is the definition of a partial order relation that is suitable for a large class of social opinion dynamics such as the generalized naming games. Comparisons are made to previous techniques to verify monotonicity. Using the results obtained, we extend many of the consequences of monotonicity to this class of social dynamics, including several corollaries on their asymptotic behavior, such as global convergence to consensus and tipping points of a minority fraction of zealots or leaders.

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

Eslami, Babak; López-Guerra, Enrique A.; Raftari, Maryam

Addition of a strong base to Nafion{sup ®} proton exchange membranes is a common practice in industry to increase their overall performance in fuel cells. Here, we investigate the evolution of the nano-rheological properties of Nafion thin films as a function of the casting pH, via characterization with static and dynamic, contact and intermittent-contact atomic force microscopy (AFM) techniques. The addition of KOH causes non-monotonic changes in the viscoelastic properties of the films, which behave as highly dissipative, softer materials near neutral pH values, and as harder, more elastic materials at extreme pH values. We quantify this behavior through calculationmore » of the temporal evolution of the compliance and the glassy compliance under static AFM measurements. We complement these observations with dynamic AFM metrics, including dissipated power and virial (for intermittent-contact-mode measurements), and contact resonance frequency and quality factor (for dynamic contact-mode measurements). We explain the non-monotonic material property behavior in terms of the degree of ionic crosslinking and moisture content of the films, which vary with the addition of KOH. This work focuses on the special case study of the addition of strong bases, but the observed mechanical property changes are broadly related to water plasticizing effects and ionic crosslinking, which are also important in other types of films.« less

Controlled Shape Memory Behavior of a Smectic Main-Chain Liquid Crystalline Elastomer

DOE PAGES

Li, Yuzhan; Pruitt, Cole; Rios, Orlando; ...

2015-04-10

Here, we describe how a smectic main-chain liquid crystalline elastomer (LCE), with controlled shape memory behavior, is synthesized by polymerizing a biphenyl-based epoxy monomer with an aliphatic carboxylic acid curing agent. Microstructures of the LCEs, including their liquid crystallinity and cross-linking density, are modified by adjusting the stoichiometric ratio of the reactants to tailor the thermomechanical properties and shape memory behavior of the material. Thermal and liquid crystalline properties of the LCEs, characterized using differential scanning calorimetry and dynamic mechanical analysis, and structural analysis, performed using small-angle and wide-angle X-ray scattering, show that liquid crystallinity, cross-linking density, and network rigiditymore » are strongly affected by the stoichiometry of the curing reaction. With appropriate structural modifications it is possible to tune the thermal, dynamic mechanical, and thermomechanical properties as well as the shape memory and thermal degradation behavior of LCEs.« less

Multiscale Modeling of PEEK Using Reactive Molecular Dynamics Modeling and Micromechanics

NASA Technical Reports Server (NTRS)

Pisani, William A.; Radue, Matthew; Chinkanjanarot, Sorayot; Bednarcyk, Brett A.; Pineda, Evan J.; King, Julia A.; Odegard, Gregory M.

2018-01-01

Polyether ether ketone (PEEK) is a high-performance, semi-crystalline thermoplastic that is used in a wide range of engineering applications, including some structural components of aircraft. The design of new PEEK-based materials requires a precise understanding of the multiscale structure and behavior of semi-crystalline PEEK. Molecular Dynamics (MD) modeling can efficiently predict bulk-level properties of single phase polymers, and micromechanics can be used to homogenize those phases based on the overall polymer microstructure. In this study, MD modeling was used to predict the mechanical properties of the amorphous and crystalline phases of PEEK. The hierarchical microstructure of PEEK, which combines the aforementioned phases, was modeled using a multiscale modeling approach facilitated by NASA's MSGMC. The bulk mechanical properties of semi-crystalline PEEK predicted using MD modeling and MSGMC agree well with vendor data, thus validating the multiscale modeling approach.

Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF3, CsCaF3 and BaLiF3

NASA Astrophysics Data System (ADS)

Vaitheeswaran, G.; Kanchana, V.; Zhang, Xinxin; Ma, Yanming; Svane, A.; Christensen, N. E.

2016-08-01

A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent GW approximation. The GW calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

Controlled Shape Memory Behavior of a Smectic Main-Chain Liquid Crystalline Elastomer

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

Li, Yuzhan; Pruitt, Cole; Rios, Orlando

Here, we describe how a smectic main-chain liquid crystalline elastomer (LCE), with controlled shape memory behavior, is synthesized by polymerizing a biphenyl-based epoxy monomer with an aliphatic carboxylic acid curing agent. Microstructures of the LCEs, including their liquid crystallinity and cross-linking density, are modified by adjusting the stoichiometric ratio of the reactants to tailor the thermomechanical properties and shape memory behavior of the material. Thermal and liquid crystalline properties of the LCEs, characterized using differential scanning calorimetry and dynamic mechanical analysis, and structural analysis, performed using small-angle and wide-angle X-ray scattering, show that liquid crystallinity, cross-linking density, and network rigiditymore » are strongly affected by the stoichiometry of the curing reaction. With appropriate structural modifications it is possible to tune the thermal, dynamic mechanical, and thermomechanical properties as well as the shape memory and thermal degradation behavior of LCEs.« less

Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF3, CsCaF3 and BaLiF3.

PubMed

Vaitheeswaran, G; Kanchana, V; Zhang, Xinxin; Ma, Yanming; Svane, A; Christensen, N E

2016-08-10

A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent [Formula: see text] approximation. The [Formula: see text] calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

The Resilience of Coral Reefs Across a Hierarchy of Spatial and Temporal scales

NASA Astrophysics Data System (ADS)

Mumby, P. J.

2016-02-01

Resilience is a dynamical property of ecosystems that integrates processes of recovery, disturbance and internal dynamics, including reinforcing feedbacks. As such, resilience is a useful framework to consider how ecosystems respond to multiple drivers occurring over multiple scales. Many insights have emerged recently including the way in which stressors can combine synergistically to deplete resilience. However, while recent advances have mapped resilience across seascapes, most studies have not captured emergent spatial dependencies and dynamics across the seascape (e.g., independent box models are run across the seascape in isolation). Here, we explore the dynamics that emerge when the seascape is `wired up' using data on larval dispersal, thereby giving a fully spatially-realistic model. We then consider how dynamics change across even larger, biogeographic scales, posing the question, `are there robust and global "rules of thumb" for the resilience of a single ecosystem?'. Answers to this question will help managers tailor their interventions and research needs for their own jurisdiction.

Interpreting the nonlinear dielectric response of glass-formers in terms of the coupling model

NASA Astrophysics Data System (ADS)

Ngai, K. L.

2015-03-01

Nonlinear dielectric measurements at high electric fields of glass-forming glycerol and propylene carbonate initially were carried out to elucidate the dynamic heterogeneous nature of the structural α-relaxation. Recently, the measurements were extended to sufficiently high frequencies to investigate the nonlinear dielectric response of faster processes including the so-called excess wing (EW), appearing as a second power law at high frequencies in the loss spectra of many glass formers without a resolved secondary relaxation. While a strong increase of dielectric constant and loss is found in the nonlinear dielectric response of the α-relaxation, there is a lack of significant change in the EW. A surprise to the experimentalists finding it, this difference in the nonlinear dielectric properties between the EW and the α-relaxation is explained in the framework of the coupling model by identifying the EW investigated with the nearly constant loss (NCL) of caged molecules, originating from the anharmonicity of the intermolecular potential. The NCL is terminated at longer times (lower frequencies) by the onset of the primitive relaxation, which is followed sequentially by relaxation processes involving increasing number of molecules until the terminal Kohlrausch α-relaxation is reached. These intermediate faster relaxations, combined to form the so-called Johari-Goldstein (JG) β-relaxation, are spatially and dynamically heterogeneous, and hence exhibit nonlinear dielectric effects, as found in glycerol and propylene carbonate, where the JG β-relaxation is not resolved and in D-sorbitol where it is resolved. Like the linear susceptibility, χ1(f), the frequency dispersion of the third-order dielectric susceptibility, χ3(f), was found to depend primarily on the α-relaxation time, and independent of temperature T and pressure P. I show this property of the frequency dispersions of χ1(f) and χ3(f) is the characteristic of the many-body relaxation dynamics of interacting systems which are governed solely by the intermolecular potential, and thermodynamic condition plays no role in this respect. Although linked to χ3(f), dynamic heterogeneity is one of the parallel consequences of the many-body dynamics, and it should not be considered as the principal control parameter for the other dynamic properties of glassforming systems. Results same as χ3(f) at elevated pressures had been obtained before by molecular dynamics simulations from the four-points correlation function and the intermediate scattering function. Naturally all properties obtained from the computer experiment, including dynamics heterogeneity, frequency dispersion, the relation between the α- and JG β-relaxation, and the breakdown of the Stokes-Einstein relation, are parallel consequences of the many-body relaxation dynamics governed by the intermolecular potential.

Structure and Dynamics of Polymer/Polymer grafted nanoparticle composite

NASA Astrophysics Data System (ADS)

Archer, Lynden

Addition of nanoparticles to polymers is a well-practiced methodology for augmenting various properties of the polymer host, including mechanical strength, thermal stability, barrier properties, dimensional stability and wear resistance. Many of these property changes are known to arise from nanoparticle-induced modification of polymer structure and chain dynamics, which are strong functions of the dispersion state of the nanoparticles' and on their relative size (D) to polymer chain dimensions (e.g. Random coil radius Rg or entanglement mesh size a) . This talk will discuss polymer nanocomposites (PNCs) comprised of Polyethylene Glycol (PEG) tethered silica nanoparticles (SiO2-PEG) dispersed in polymers as model systems for investigating phase stability and dynamics of PNCs. On the basis of small-angle X-ray Scattering, it will be shown that favorable enthalpic interactions between particle-tethered chains and a polymer host provides an important mechanism for creating PNCs in which particle aggregation is avoided. The talk will report on polymer and particle scale dynamics in these materials and will show that grafted nanoparticles well dispersed in a polymer host strongly influence the host polymer relaxation dynamics on all timescales and the polymers in turn produce dramatic changes in the nature (from diffusive to hyperdiffusive) and speed of nano particle decorrelation dynamics at the polymer entanglement threshold. A local viscosity model capable of explaining these observations is discussed and the results compared with scaling theories for NP motions in polymers This material is based on work supported by the National Science Foundation Award Nos. DMR-1609125 and CBET-1512297.

Using magnetic resonance elastography to assess the dynamic mechanical properties of cartilage

NASA Astrophysics Data System (ADS)

Lopez, Orlando; Amrami, Kimberly; Rossman, Phillip; Ehman, Richard L.

2004-04-01

This work explored the feasibility of using Magnetic Resonance Elastography (MRE) technology to enable in vitro quantification of dynamic mechanical behavior of cartilage through its thickness. A customized system for MRE of cartilage was designed to include components for adequate generation and detection of high frequency mechanical shear waves within small and stiff materials. The system included components for mechanical excitation, motion encoding, and imaging of small samples. Limitations in sensitivity to motion encoding of high frequency propagating mechanical waves using a whole body coil (i.e. Gmax = 2.2 G/cm) required the design of a local gradient coil system to achieve a gain in gradient strength of at least 5 times. The performance of the new system was tested using various cartilage-mimicking phantom materials. MRE of a stiff 5% agar gelatin phantom demonstrated gains in sensitivity to motion encoding of high frequency mechanical waves in cartilage like materials. MRE of fetal bovine cartilage samples yielded a distribution of shear stiffness within the thickness of the cartilage similar to values found in the literature, hence, suggesting the feasibility of using MRE to non-invasively and directly assess the dynamic mechanical properties of cartilage.

Dynamics of Entangled Polymers: Role of Attractive Interactions

NASA Astrophysics Data System (ADS)

Grest, Gary S.; Koski, Jason

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. Numerical simulations of highly coarse grained models are often used to follow chain mobility from the intermediate Rouse and reptation regimes to the late time diffusive regime. In these models, purely repulsive interactions between monomers are typically used because it is less computationally expensive than including attractive interactions. The effect of including the attractive interaction on the local and macroscopic properties of entangled polymer melts is explored over a wide temperature range using large scale molecular dynamics simulations. Attractive interactions are shown to have little effect on the local packing for all temperatures T and chain mobility for T higher than about twice the glass transition Tg. For lower T, the attractive interactions play a significant role, reducing the chain mobility compared to the repulsive case. As T approaches Tg breakdown of time-temperature superposition for the stress autocorrelation function is observed. Sandia National Labs is a multiprogram laboratory managed and operated by Sandia Corporation, a Lockheed-Martin Company, for the U.S. Dept of Energy under Contract No. DEAC04-94AL85000.

Dynamic properties of composite cemented clay.

PubMed

Cai, Yuan-Qiang; Liang, Xu

2004-03-01

In this work, the dynamic properties of composite cemented clay under a wide range of strains were studied considering the effect of different mixing ratio and the change of confining pressures through dynamic triaxial test. A simple and practical method to estimate the dynamic elastic modulus and damping ratio is proposed in this paper and a related empirical normalized formula is also presented. The results provide useful guidelines for preliminary estimation of cement requirements to improve the dynamic properties of clays.

Curing dynamics of photopolymers measured by single-shot heterodyne transient grating method.

PubMed

Arai, Mika; Fujii, Tomomi; Inoue, Hayato; Kuwahara, Shota; Katayama, Kenji

2013-01-01

The heterodyne transient grating (HD-TG) method was first applied to the curing dynamics measurement of photopolymers. The curing dynamics for various monomers including an initiator (2.5 vol%) was monitored optically via the refractive index change after a single UV pulse irradiation. We could obtain the polymerization time and the final change in the refractive index, and the parameters were correlated with the viscosity, molecular structure, and reaction sites. As the polymerization time was longer, the final refractive change was larger, and the polymerization time was explained in terms of the monomer properties.

Macroscopic Source Properties from Dynamic Rupture Styles in Plastic Media

NASA Astrophysics Data System (ADS)

Gabriel, A.; Ampuero, J. P.; Dalguer, L. A.; Mai, P. M.

2011-12-01

High stress concentrations at earthquake rupture fronts may generate an inelastic off-fault response at the rupture tip, leading to increased energy absorption in the damage zone. Furthermore, the induced asymmetric plastic strain field in in-plane rupture modes may produce bimaterial interfaces that can increase radiation efficiency and reduce frictional dissipation. Off-fault inelasticity thus plays an important role for realistic predictions of near-fault ground motion. Guided by our previous studies in the 2D elastic case, we perform rupture dynamics simulations including rate-and-state friction and off-fault plasticity to investigate the effects on the rupture properties. We quantitatively analyze macroscopic source properties for different rupture styles, ranging from cracks to pulses and subshear to supershear ruptures, and their transitional mechanisms. The energy dissipation due to off-fault inelasticity modifies the conditions to obtain each rupture style and alters macroscopic source properties. We examine apparent fracture energy, rupture and healing front speed, peak slip and peak slip velocity, dynamic stress drop and size of the process and plastic zones, slip and plastic seismic moment, and their connection to ground motion. This presentation focuses on the effects of rupture style and off-fault plasticity on the resulting ground motion patterns, especially on characteristic slip velocity function signatures and resulting seismic moments. We aim at developing scaling rules for equivalent elastic models, as function of background stress and frictional parameters, that may lead to improved "pseudo-dynamic" source parameterizations for ground-motion calculation. Moreover, our simulations provide quantitative relations between off-fault energy dissipation and macroscopic source properties. These relations might provide a self-consistent theoretical framework for the study of the earthquake energy balance based on observable earthquake source parameters.

Integrating Dynamic Data and Sensors with Semantic 3D City Models in the Context of Smart Cities

NASA Astrophysics Data System (ADS)

Chaturvedi, K.; Kolbe, T. H.

2016-10-01

Smart cities provide effective integration of human, physical and digital systems operating in the built environment. The advancements in city and landscape models, sensor web technologies, and simulation methods play a significant role in city analyses and improving quality of life of citizens and governance of cities. Semantic 3D city models can provide substantial benefits and can become a central information backbone for smart city infrastructures. However, current generation semantic 3D city models are static in nature and do not support dynamic properties and sensor observations. In this paper, we propose a new concept called Dynamizer allowing to represent highly dynamic data and providing a method for injecting dynamic variations of city object properties into the static representation. The approach also provides direct capability to model complex patterns based on statistics and general rules and also, real-time sensor observations. The concept is implemented as an Application Domain Extension for the CityGML standard. However, it could also be applied to other GML-based application schemas including the European INSPIRE data themes and national standards for topography and cadasters like the British Ordnance Survey Mastermap or the German cadaster standard ALKIS.

Backward bifurcations, turning points and rich dynamics in simple disease models.

PubMed

Zhang, Wenjing; Wahl, Lindi M; Yu, Pei

2016-10-01

In this paper, dynamical systems theory and bifurcation theory are applied to investigate the rich dynamical behaviours observed in three simple disease models. The 2- and 3-dimensional models we investigate have arisen in previous investigations of epidemiology, in-host disease, and autoimmunity. These closely related models display interesting dynamical behaviors including bistability, recurrence, and regular oscillations, each of which has possible clinical or public health implications. In this contribution we elucidate the key role of backward bifurcations in the parameter regimes leading to the behaviors of interest. We demonstrate that backward bifurcations with varied positions of turning points facilitate the appearance of Hopf bifurcations, and the varied dynamical behaviors are then determined by the properties of the Hopf bifurcation(s), including their location and direction. A Maple program developed earlier is implemented to determine the stability of limit cycles bifurcating from the Hopf bifurcation. Numerical simulations are presented to illustrate phenomena of interest such as bistability, recurrence and oscillation. We also discuss the physical motivations for the models and the clinical implications of the resulting dynamics.

Dynamic phases, pinning, and pattern formation for driven dislocation assemblies

DOE PAGES

Zhou, Caizhi; Reichhardt, Charles; Olson Reichhardt, Cynthia J.; ...

2015-01-23

We examine driven dislocation assemblies and show that they can exhibit a set of dynamical phases remarkably similar to those of driven systems with quenched disorder such as vortices in superconductors, magnetic domain walls, and charge density wave materials. These phases include pinned-jammed, fluctuating, and dynamically ordered states, and each produces distinct dislocation patterns as well as specific features in the noise fluctuations and transport properties. Lastly, our work suggests that many of the results established for systems with quenched disorder undergoing plastic depinning transitions can be applied to dislocation systems, providing a new approach for understanding pattern formation andmore » dynamics in these systems.« less

Slow dynamics in glasses: A comparison between theory and experiment

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

Phillips, J. C.

Minimalist theories of complex systems are broadly of two kinds: mean field and axiomatic. So far, all theories of complex properties absent from simple systems and intrinsic to glasses are axiomatic. Stretched Exponential Relaxation (SER) is the prototypical complex temporal property of glasses, discovered by Kohlrausch 150 years ago, and now observed almost universally in microscopically homogeneous, complex nonequilibrium materials, including luminescent electronic Coulomb glasses. A critical comparison of alternative axiomatic theories with both numerical simulations and experiments strongly favors channeled dynamical trap models over static percolative or energy landscape models. The topics discussed cover those reported since the author'smore » review article in 1996, with an emphasis on parallels between channel bifurcation in electronic and molecular relaxation.« less

Band excitation method applicable to scanning probe microscopy

DOEpatents

Jesse, Stephen [Knoxville, TN; Kalinin, Sergei V [Knoxville, TN

2010-08-17

Methods and apparatus are described for scanning probe microscopy. A method includes generating a band excitation (BE) signal having finite and predefined amplitude and phase spectrum in at least a first predefined frequency band; exciting a probe using the band excitation signal; obtaining data by measuring a response of the probe in at least a second predefined frequency band; and extracting at least one relevant dynamic parameter of the response of the probe in a predefined range including analyzing the obtained data. The BE signal can be synthesized prior to imaging (static band excitation), or adjusted at each pixel or spectroscopy step to accommodate changes in sample properties (adaptive band excitation). An apparatus includes a band excitation signal generator; a probe coupled to the band excitation signal generator; a detector coupled to the probe; and a relevant dynamic parameter extractor component coupled to the detector, the relevant dynamic parameter extractor including a processor that performs a mathematical transform selected from the group consisting of an integral transform and a discrete transform.

Band excitation method applicable to scanning probe microscopy

DOEpatents

Jesse, Stephen; Kalinin, Sergei V

2013-05-28

Methods and apparatus are described for scanning probe microscopy. A method includes generating a band excitation (BE) signal having finite and predefined amplitude and phase spectrum in at least a first predefined frequency band; exciting a probe using the band excitation signal; obtaining data by measuring a response of the probe in at least a second predefined frequency band; and extracting at least one relevant dynamic parameter of the response of the probe in a predefined range including analyzing the obtained data. The BE signal can be synthesized prior to imaging (static band excitation), or adjusted at each pixel or spectroscopy step to accommodate changes in sample properties (adaptive band excitation). An apparatus includes a band excitation signal generator; a probe coupled to the band excitation signal generator; a detector coupled to the probe; and a relevant dynamic parameter extractor component coupled to the detector, the relevant dynamic parameter extractor including a processor that performs a mathematical transform selected from the group consisting of an integral transform and a discrete transform.

Competing opinions and stubborness: Connecting models to data.

PubMed

Burghardt, Keith; Rand, William; Girvan, Michelle

2016-03-01

We introduce a general contagionlike model for competing opinions that includes dynamic resistance to alternative opinions. We show that this model can describe candidate vote distributions, spatial vote correlations, and a slow approach to opinion consensus with sensible parameter values. These empirical properties of large group dynamics, previously understood using distinct models, may be different aspects of human behavior that can be captured by a more unified model, such as the one introduced in this paper.

A map for heavy inertial particles in fluid flows

NASA Astrophysics Data System (ADS)

Vilela, Rafael D.; de Oliveira, Vitor M.

2017-06-01

We introduce a map which reproduces qualitatively many fundamental properties of the dynamics of heavy particles in fluid flows. These include a uniform rate of decrease of volume in phase space, a slow-manifold effective dynamics when the single parameter s (analogous of the Stokes number) approaches zero, the possibility of fold caustics in the "velocity field", and a minimum, as a function of s, of the Lyapunov (Kaplan-Yorke) dimension of the attractor where particles accumulate.

Assimilation of Biophysical Neuronal Dynamics in Neuromorphic VLSI.

PubMed

Wang, Jun; Breen, Daniel; Akinin, Abraham; Broccard, Frederic; Abarbanel, Henry D I; Cauwenberghs, Gert

2017-12-01

Representing the biophysics of neuronal dynamics and behavior offers a principled analysis-by-synthesis approach toward understanding mechanisms of nervous system functions. We report on a set of procedures assimilating and emulating neurobiological data on a neuromorphic very large scale integrated (VLSI) circuit. The analog VLSI chip, NeuroDyn, features 384 digitally programmable parameters specifying for 4 generalized Hodgkin-Huxley neurons coupled through 12 conductance-based chemical synapses. The parameters also describe reversal potentials, maximal conductances, and spline regressed kinetic functions for ion channel gating variables. In one set of experiments, we assimilated membrane potential recorded from one of the neurons on the chip to the model structure upon which NeuroDyn was designed using the known current input sequence. We arrived at the programmed parameters except for model errors due to analog imperfections in the chip fabrication. In a related set of experiments, we replicated songbird individual neuron dynamics on NeuroDyn by estimating and configuring parameters extracted using data assimilation from intracellular neural recordings. Faithful emulation of detailed biophysical neural dynamics will enable the use of NeuroDyn as a tool to probe electrical and molecular properties of functional neural circuits. Neuroscience applications include studying the relationship between molecular properties of neurons and the emergence of different spike patterns or different brain behaviors. Clinical applications include studying and predicting effects of neuromodulators or neurodegenerative diseases on ion channel kinetics.

Motion control of musculoskeletal systems with redundancy.

PubMed

Park, Hyunjoo; Durand, Dominique M

2008-12-01

Motion control of musculoskeletal systems for functional electrical stimulation (FES) is a challenging problem due to the inherent complexity of the systems. These include being highly nonlinear, strongly coupled, time-varying, time-delayed, and redundant. The redundancy in particular makes it difficult to find an inverse model of the system for control purposes. We have developed a control system for multiple input multiple output (MIMO) redundant musculoskeletal systems with little prior information. The proposed method separates the steady-state properties from the dynamic properties. The dynamic control uses a steady-state inverse model and is implemented with both a PID controller for disturbance rejection and an artificial neural network (ANN) feedforward controller for fast trajectory tracking. A mechanism to control the sum of the muscle excitation levels is also included. To test the performance of the proposed control system, a two degree of freedom ankle-subtalar joint model with eight muscles was used. The simulation results show that separation of steady-state and dynamic control allow small output tracking errors for different reference trajectories such as pseudo-step, sinusoidal and filtered random signals. The proposed control method also demonstrated robustness against system parameter and controller parameter variations. A possible application of this control algorithm is FES control using multiple contact cuff electrodes where mathematical modeling is not feasible and the redundancy makes the control of dynamic movement difficult.

Ion-ion dynamic structure factor, acoustic modes, and equation of state of two-temperature warm dense aluminum

NASA Astrophysics Data System (ADS)

Harbour, L.; Förster, G. D.; Dharma-wardana, M. W. C.; Lewis, Laurent J.

2018-04-01

The ion-ion dynamical structure factor and the equation of state of warm dense aluminum in a two-temperature quasiequilibrium state, with the electron temperature higher than the ion temperature, are investigated using molecular-dynamics simulations based on ion-ion pair potentials constructed from a neutral pseudoatom model. Such pair potentials based on density functional theory are parameter-free and depend directly on the electron temperature and indirectly on the ion temperature, enabling efficient computation of two-temperature properties. Comparison with ab initio simulations and with other average-atom calculations for equilibrium aluminum shows good agreement, justifying a study of quasiequilibrium situations. Analyzing the van Hove function, we find that ion-ion correlations vanish in a time significantly smaller than the electron-ion relaxation time so that dynamical properties have a physical meaning for the quasiequilibrium state. A significant increase in the speed of sound is predicted from the modification of the dispersion relation of the ion acoustic mode as the electron temperature is increased. The two-temperature equation of state including the free energy, internal energy, and pressure is also presented.

Dynamic Modelling of Embeddable Piezoceramic Transducers

PubMed Central

Li, Xu; Li, Hongnan; Wang, Zhijie; Song, Gangbing

2017-01-01

Embedded Lead Zirconate Titanate (PZT) transducers have been widely used in research related to monitoring the health status of concrete structures. This paper presents a dynamic model of an embeddable PZT transducer with a waterproof layer and a protecting layer. The proposed model is verified by finite-element method (FEM). Based on the proposed model, the factors influencing the dynamic property of the embeddable PZT transducers, which include the material and thickness of the protecting layer, the material and thickness of the waterproof layer, and the thickness of the PZT, are analyzed. These analyses are further validated by a series of dynamic stress transfer experiments on embeddable PZT transducers. The results show that the excitation frequency can significantly affect the stress transfer of the PZT transducer in terms of both amplitude and signal phase. The natural frequency in the poling direction for the PZT transducer is affected by the material properties and the thickness of the waterproof and protecting layers. The studies in this paper will provide a scientific basis to design embeddable PZT transducers with special functions. PMID:29206150

Analysis of neural dynamics in mild cognitive impairment and Alzheimer's disease using wavelet turbulence

NASA Astrophysics Data System (ADS)

Poza, Jesús; Gómez, Carlos; García, María; Corralejo, Rebeca; Fernández, Alberto; Hornero, Roberto

2014-04-01

Objective. Current diagnostic guidelines encourage further research for the development of novel Alzheimer's disease (AD) biomarkers, especially in its prodromal form (i.e. mild cognitive impairment, MCI). Magnetoencephalography (MEG) can provide essential information about AD brain dynamics; however, only a few studies have addressed the characterization of MEG in incipient AD. Approach. We analyzed MEG rhythms from 36 AD patients, 18 MCI subjects and 27 controls, introducing a new wavelet-based parameter to quantify their dynamical properties: the wavelet turbulence. Main results. Our results suggest that AD progression elicits statistically significant regional-dependent patterns of abnormalities in the neural activity (p < 0.05), including a progressive loss of irregularity, variability, symmetry and Gaussianity. Furthermore, the highest accuracies to discriminate AD and MCI subjects from controls were 79.4% and 68.9%, whereas, in the three-class setting, the accuracy reached 67.9%. Significance. Our findings provide an original description of several dynamical properties of neural activity in early AD and offer preliminary evidence that the proposed methodology is a promising tool for assessing brain changes at different stages of dementia.

Modeling coupled aerodynamics and vocal fold dynamics using immersed boundary methods.

PubMed

Duncan, Comer; Zhai, Guangnian; Scherer, Ronald

2006-11-01

The penalty immersed boundary (PIB) method, originally introduced by Peskin (1972) to model the function of the mammalian heart, is tested as a fluid-structure interaction model of the closely coupled dynamics of the vocal folds and aerodynamics in phonation. Two-dimensional vocal folds are simulated with material properties chosen to result in self-oscillation and volume flows in physiological frequency ranges. Properties of the glottal flow field, including vorticity, are studied in conjunction with the dynamic vocal fold motion. The results of using the PIB method to model self-oscillating vocal folds for the case of 8 cm H20 as the transglottal pressure gradient are described. The volume flow at 8 cm H20, the transglottal pressure, and vortex dynamics associated with the self-oscillating model are shown. Volume flow is also given for 2, 4, and 12 cm H2O, illustrating the robustness of the model to a range of transglottal pressures. The results indicate that the PIB method applied to modeling phonation has good potential for the study of the interdependence of aerodynamics and vocal fold motion.

The study on dynamic properties of monolithic ball end mills with various slenderness

NASA Astrophysics Data System (ADS)

Wojciechowski, Szymon; Tabaszewski, Maciej; Krolczyk, Grzegorz M.; Maruda, Radosław W.

2017-10-01

The reliable determination of modal mass, damping and stiffness coefficient (modal parameters) for the particular machine-toolholder-tool system is essential for the accurate estimation of vibrations, stability and thus the machined surface finish formed during the milling process. Therefore, this paper focuses on the analysis of ball end mill's dynamical properties. The tools investigated during this study are monolithic ball end mills with different slenderness values, made of coated cemented carbide. These kinds of tools are very often applied during the precise milling of curvilinear surfaces. The research program included the impulse test carried out for the investigated tools clamped in the hydraulic toolholder. The obtained modal parameters were further applied in the developed tool's instantaneous deflection model, in order to estimate the tool's working part vibrations during precise milling. The application of the proposed dynamics model involved also the determination of instantaneous cutting forces on the basis of the mechanistic approach. The research revealed that ball end mill's slenderness can be considered as an important milling dynamics and machined surface quality indicator.

The Universe at Moderate Redshift

NASA Technical Reports Server (NTRS)

Cen, Renyue; Ostriker, Jeremiah P.

1997-01-01

The report covers the work done in the past year and a wide range of fields including properties of clusters of galaxies; topological properties of galaxy distributions in terms of galaxy types; patterns of gravitational nonlinear clustering process; development of a ray tracing algorithm to study the gravitational lensing phenomenon by galaxies, clusters and large-scale structure, one of whose applications being the effects of weak gravitational lensing by large-scale structure on the determination of q(0); the origin of magnetic fields on the galactic and cluster scales; the topological properties of Ly(alpha) clouds the Ly(alpha) optical depth distribution; clustering properties of Ly(alpha) clouds; and a determination (lower bound) of Omega(b) based on the observed Ly(alpha) forest flux distribution. In the coming year, we plan to continue the investigation of Ly(alpha) clouds using larger dynamic range (about a factor of two) and better simulations (with more input physics included) than what we have now. We will study the properties of galaxies on 1 - 100h(sup -1) Mpc scales using our state-of-the-art large scale galaxy formation simulations of various cosmological models, which will have a resolution about a factor of 5 (in each dimension) better than our current, best simulations. We will plan to study the properties of X-ray clusters using unprecedented, very high dynamic range (20,000) simulations which will enable us to resolve the cores of clusters while keeping the simulation volume sufficiently large to ensure a statistically fair sample of the objects of interest. The details of the last year's works are now described.

Insights into Watson-Crick/Hoogsteen breathing dynamics and damage repair from the solution structure and dynamic ensemble of DNA duplexes containing m1A.

PubMed

Sathyamoorthy, Bharathwaj; Shi, Honglue; Zhou, Huiqing; Xue, Yi; Rangadurai, Atul; Merriman, Dawn K; Al-Hashimi, Hashim M

2017-05-19

In the canonical DNA double helix, Watson-Crick (WC) base pairs (bps) exist in dynamic equilibrium with sparsely populated (∼0.02-0.4%) and short-lived (lifetimes ∼0.2-2.5 ms) Hoogsteen (HG) bps. To gain insights into transient HG bps, we used solution-state nuclear magnetic resonance spectroscopy, including measurements of residual dipolar couplings and molecular dynamics simulations, to examine how a single HG bp trapped using the N1-methylated adenine (m1A) lesion affects the structural and dynamic properties of two duplexes. The solution structure and dynamic ensembles of the duplexes reveals that in both cases, m1A forms a m1A•T HG bp, which is accompanied by local and global structural and dynamic perturbations in the double helix. These include a bias toward the BI backbone conformation; sugar repuckering, major-groove directed kinking (∼9°); and local melting of neighboring WC bps. These results provide atomic insights into WC/HG breathing dynamics in unmodified DNA duplexes as well as identify structural and dynamic signatures that could play roles in m1A recognition and repair. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Insights into Watson–Crick/Hoogsteen breathing dynamics and damage repair from the solution structure and dynamic ensemble of DNA duplexes containing m1A

PubMed Central

Sathyamoorthy, Bharathwaj; Shi, Honglue; Zhou, Huiqing; Xue, Yi; Rangadurai, Atul; Merriman, Dawn K.

2017-01-01

Abstract In the canonical DNA double helix, Watson–Crick (WC) base pairs (bps) exist in dynamic equilibrium with sparsely populated (∼0.02–0.4%) and short-lived (lifetimes ∼0.2–2.5 ms) Hoogsteen (HG) bps. To gain insights into transient HG bps, we used solution-state nuclear magnetic resonance spectroscopy, including measurements of residual dipolar couplings and molecular dynamics simulations, to examine how a single HG bp trapped using the N1-methylated adenine (m1A) lesion affects the structural and dynamic properties of two duplexes. The solution structure and dynamic ensembles of the duplexes reveals that in both cases, m1A forms a m1A•T HG bp, which is accompanied by local and global structural and dynamic perturbations in the double helix. These include a bias toward the BI backbone conformation; sugar repuckering, major-groove directed kinking (∼9°); and local melting of neighboring WC bps. These results provide atomic insights into WC/HG breathing dynamics in unmodified DNA duplexes as well as identify structural and dynamic signatures that could play roles in m1A recognition and repair. PMID:28369571

Dynamic model of time-dependent complex networks.

PubMed

Hill, Scott A; Braha, Dan

2010-10-01

The characterization of the "most connected" nodes in static or slowly evolving complex networks has helped in understanding and predicting the behavior of social, biological, and technological networked systems, including their robustness against failures, vulnerability to deliberate attacks, and diffusion properties. However, recent empirical research of large dynamic networks (characterized by irregular connections that evolve rapidly) has demonstrated that there is little continuity in degree centrality of nodes over time, even when their degree distributions follow a power law. This unexpected dynamic centrality suggests that the connections in these systems are not driven by preferential attachment or other known mechanisms. We present an approach to explain real-world dynamic networks and qualitatively reproduce these dynamic centrality phenomena. This approach is based on a dynamic preferential attachment mechanism, which exhibits a sharp transition from a base pure random walk scheme.

On the determination of the dynamic properties of a transformer oil based ferrofluid in the frequency range 0.1-20 GHz

NASA Astrophysics Data System (ADS)

Fannin, P. C.; Vekas, L.; Marin, C. N.; Malaescu, I.

2017-02-01

Complex susceptibility measurements provide a unique and efficient means for the investigation and determination of the dynamic properties of magnetic fluids. In particular, measurement of the frequency, f(Hz), and field, H(kA/m), dependent, complex susceptibility, χ(ω, Η)= χ‧(ω, Η)-iχ″(ω, Η), of magnetic fluids has proven to be a valuable and reliable technique for investigating such properties. The experimental data presented here was obtained from measurements of a transformer oil based ferrofluid, with measurements being performed over the frequency range 0.1-20 GHz and polarising fields 0-168 kA/m. In the case of transformer oil magnetic fluids, the normal measurement emphasis has been on the investigation of their dielectric properties, including the effects which lightning may have on these properties. Little has been reported on the measurement of the corresponding magnetic susceptibility, χ(ω), of such fluids and in this paper we address this fact. Thus we consider it worthwhile, in the case of a transformer with magnetic fluid transformer oil, being affected as a result of a lightening occurrence, to have knowledge of the fluids dynamic properties, at the microwave frequencies. In the process of determining the sample susceptibility profiles, it was found that the peak value of the χ″(ω) component, was approximately constant over the frequency range 2.4-6.3 GHz. From this it was determined that the fluid was effectively operating as a wideband absorber over a bandwidth of 3.9 GHz.

Linear State-Space Representation of the Dynamics of Relative Motion, Based on Restricted Three Body Dynamics

NASA Technical Reports Server (NTRS)

Luquette,Richard J.; Sanner, Robert M.

2004-01-01

Precision Formation Flying is an enabling technology for a variety of proposed space-based observatories, including the Micro-Arcsecond X-ray Imaging Mission (MAXIM) , the associated MAXIM pathfinder mission, Stellar Imager (SI) and the Terrestrial Planet Finder (TPF). An essential element of the technology is the control algorithm, requiring a clear understanding of the dynamics of relative motion. This paper examines the dynamics of relative motion in the context of the Restricted Three Body Problem (RTBP). The natural dynamics of relative motion are presented in their full nonlinear form. Motivated by the desire to apply linear control methods, the dynamics equations are linearized and presented in state-space form. The stability properties are explored for regions in proximity to each of the libration points in the Earth/Moon - Sun rotating frame. The dynamics of relative motion are presented in both the inertial and rotating coordinate frames.

Thermal quantum time-correlation functions from classical-like dynamics

NASA Astrophysics Data System (ADS)

Hele, Timothy J. H.

2017-07-01

Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally measurable properties such as reaction rates, diffusion constants and vibrational spectra to be computed from first principles. Since the exact quantum solution scales exponentially with system size, there has been considerable effort in formulating reliable linear-scaling methods involving exact quantum statistics and approximate quantum dynamics modelled with classical-like trajectories. Here, we review recent progress in the field with the development of methods including centroid molecular dynamics , ring polymer molecular dynamics (RPMD) and thermostatted RPMD (TRPMD). We show how these methods have recently been obtained from 'Matsubara dynamics', a form of semiclassical dynamics which conserves the quantum Boltzmann distribution. We also apply the Matsubara formalism to reaction rate theory, rederiving t → 0+ quantum transition-state theory (QTST) and showing that Matsubara-TST, like RPMD-TST, is equivalent to QTST. We end by surveying areas for future progress.

Evolution of a beam dynamics model for the transport line in a proton therapy facility

NASA Astrophysics Data System (ADS)

Rizzoglio, V.; Adelmann, A.; Baumgarten, C.; Frey, M.; Gerbershagen, A.; Meer, D.; Schippers, J. M.

2017-12-01

During the conceptual design of an accelerator or beamline, first-order beam dynamics models are essential for studying beam properties. However, they can only produce approximate results. During commissioning, these approximate results are compared to measurements, which will rarely coincide if the model does not include the relevant physics. It is therefore essential that this linear model is extended to include higher-order effects. In this paper, the effects of particle-matter interaction have been included in the model of the transport lines in the proton therapy facility at the Paul Scherrer Institut (PSI) in Switzerland. The first-order models of these beamlines provide an approximated estimation of beam size, energy loss and transmission. To improve the performance of the facility, a more precise model was required and has been developed with opal (Object Oriented Parallel Accelerator Library), a multiparticle open source beam dynamics code. In opal, the Monte Carlo simulations of Coulomb scattering and energy loss are performed seamless with the particle tracking. Beside the linear optics, the influence of the passive elements (e.g., degrader, collimators, scattering foils, and air gaps) on the beam emittance and energy spread can be analyzed in the new model. This allows for a significantly improved precision in the prediction of beam transmission and beam properties. The accuracy of the opal model has been confirmed by numerous measurements.

Oscillating in synchrony with a metronome: serial dependence, limit cycle dynamics, and modeling.

PubMed

Torre, Kjerstin; Balasubramaniam, Ramesh; Delignières, Didier

2010-07-01

We analyzed serial dependencies in periods and asynchronies collected during oscillations performed in synchrony with a metronome. Results showed that asynchronies contain 1/f fluctuations, and the series of periods contain antipersistent dependence. The analysis of the phase portrait revealed a specific asymmetry induced by synchronization. We propose a hybrid limit cycle model including a cycle-dependent stiffness parameter provided with fractal properties, and a parametric driving function based on velocity. This model accounts for most experimentally evidenced statistical features, including serial dependence and limit cycle dynamics. We discuss the results and modeling choices within the framework of event-based and emergent timing.

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.

CAM-SE: A scalable spectral element dynamical core for the Community Atmosphere Model.

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

Dennis, John; Edwards, Jim; Evans, Kate J

2012-01-01

The Community Atmosphere Model (CAM) version 5 includes a spectral element dynamical core option from NCAR's High-Order Method Modeling Environment. It is a continuous Galerkin spectral finite element method designed for fully unstructured quadrilateral meshes. The current configurations in CAM are based on the cubed-sphere grid. The main motivation for including a spectral element dynamical core is to improve the scalability of CAM by allowing quasi-uniform grids for the sphere that do not require polar filters. In addition, the approach provides other state-of-the-art capabilities such as improved conservation properties. Spectral elements are used for the horizontal discretization, while most othermore » aspects of the dynamical core are a hybrid of well tested techniques from CAM's finite volume and global spectral dynamical core options. Here we first give a overview of the spectral element dynamical core as used in CAM. We then give scalability and performance results from CAM running with three different dynamical core options within the Community Earth System Model, using a pre-industrial time-slice configuration. We focus on high resolution simulations of 1/4 degree, 1/8 degree, and T340 spectral truncation.« less

EFFECTS OF ONE WEEK TRITIUM EXPOSURE ON EPDM ELASTOMER

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

Clark, E

This report documents test results for the exposure of four formulations of EPDM (ethylene-propylene diene monomer) elastomer to tritium gas at one atmosphere for approximately one week and characterization of material property changes and changes to the exposure gas during exposure. All EPDM samples were provided by Los Alamos National Laboratory (LANL). Material properties that were characterized include mass, sample dimensions, appearance, flexibility, and dynamic mechanical properties. The glass transition temperature was determined by analysis of the dynamic mechanical property data per ASTM standards. No change of glass transition temperature due to the short tritium gas exposure was observed. Filledmore » and unfilled formulations of Dupont{reg_sign} Nordel{trademark} 1440 had a slightly higher glass transition temperature than filled and unfilled formulations of Uniroyal{reg_sign} Royalene{reg_sign} 580H; filled formulations had the same glass transition as unfilled. The exposed samples appeared the same as before exposure--there was no evidence of discoloration, and no residue on stainless steel spacers contacting the samples during exposure was observed. The exposed samples remained flexible--all formulations passed a break test without failing. The unique properties of polymers make them ideal for certain components in gas handling systems. Specifically, the resiliency of elastomers is ideal for sealing surfaces, for example in valves. EPDM, initially developed in the 1960s, is a hydrocarbon polymer used extensively for sealing applications. EPDM is used for its excellent combination of properties including high/low-temperature resistance, radiation resistance, aging resistance, and good mechanical properties. This report summarizes initial work to characterize effects of tritium gas exposure on samples of four types of EPDM elastomer: graphite filled and unfilled formulations of Nordel{trademark} 1440 and Royalene{reg_sign} 580H.« less

Effects of geometry and cell-matrix interactions on the mechanics of 3D engineered microtissues

NASA Astrophysics Data System (ADS)

Bose, Prasenjit; Eyckmans, Jeroen; Chen, Christopher; Reich, Daniel

Approaches to measure and control cell-extracellular matrix (ECM) interactions in a dynamic mechanical environment are important both for studies of mechanobiology and for tissue design for bioengineering applications. We have developed a microtissue-based platform capable of controlling the ECM alignment of 3D engineered microtissues while simultaneously permitting measurement of cellular contractile forces and the tissues' mechanical properties. The tissues self-assemble from cell-laden collagen gels placed in micro-fabricated wells containing sets of flexible elastic pillars. Tissue geometry and ECM alignment are controlled by the pillars' number, shape and location. Optical tracking of the pillars provides readout of the tissues' contractile forces. Magnetic materials bound to selected pillars allow quasi-static or dynamic stretching of the tissue, and together with simultaneous measurements of the tissues' local dynamic strain field, enable characterization of the mechanical properties of the system, including their degree of anisotropy. Results on the effects of symmetry and degree of ECM alignment and organization on the role of cell-ECM interactions in determining tissue mechanical properties will be discussed. This work is supported by NSF CMMI-1463011 and CMMI-1462710.

A new myohaptic instrument to assess wrist motion dynamically.

PubMed

Manto, Mario; Van Den Braber, Niels; Grimaldi, Giuliana; Lammertse, Piet

2010-01-01

The pathophysiological assessment of joint properties and voluntary motion in neurological patients remains a challenge. This is typically the case in cerebellar patients, who exhibit dysmetric movements due to the dysfunction of cerebellar circuitry. Several tools have been developed, but so far most of these tools have remained confined to laboratories, with a lack of standardization. We report on a new device which combines the use of electromyographic (EMG) sensors with haptic technology for the dynamic investigation of wrist properties. The instrument is composed of a drivetrain, a haptic controller and a signal acquisition unit. Angular accuracy is 0.00611 rad, nominal torque is 6 N·m, maximal rotation velocity is 34.907 rad/sec, with a range of motion of -1.0472 to +1.0472 rad. The inertia of the motor and handgrip is 0.004 kg·m2. This is the first standardized myohaptic instrument allowing the dynamic characterization of wrist properties, including under the condition of artificial damping. We show that cerebellar patients are unable to adapt EMG activities when faced with an increase in damping while performing fast reversal movements. The instrument allows the extraction of an electrophysiological signature of a cerebellar deficit.

The structural, electronic and dynamic properties of the L1{sub 2}- type Co{sub 3}Ti alloy

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

Arikan, Nihat; Özduran, Mustafa

2014-10-06

The structural, electronic and dynamic properties of the cubic Co{sub 3}Ti alloy in L1{sub 2} structure have been investigated using a pseudopotential plane wave (PP-PW) method within the generalized gradient approximation proposed by Perdew–Burke–Ernzerhof (GGA-PBE). The structural properties, including the lattice constant, the bulk modulus and its pressure derivative agree reasonably with the previous results. The density of state (DOS), projected density of state (PDOS) and electronic band structure are also reported. The DOS shows that Co{sub 3}Ti alloy has a metallic character since the energy bands cross the Fermi level. The density of states at Fermi level mainly comesmore » from the Co-3d states. Phonon dispersion curves and their corresponding total densities of states were obtained using a linear response in the framework of the density functional perturbation theory. All computed phonon frequencies are no imaginer and thus, Co{sub 3}Ti alloy is dynamically stable. The zone center phonon modes have been founded to be 9.307, 9.626 and 13.891 THz for Co{sub 3}Ti.« less

Phonon properties and slow organic-to-inorganic sub-lattice thermalization in hybrid perovskites

NASA Astrophysics Data System (ADS)

Chan, Maria; Chang, Angela; Xia, Yi; Sadasivam, Sridhar; Guo, Peijun; Kinaci, Alper; Lin, Hao-Wu; Darancet, Pierre; Schaller, Richard

Organic-inorganic hybrid perovskite halide compounds have been investigated extensively for photovoltaics (PVs) and related applications. The thermal transport properties of hybrid perovskites, including phonon-carrier and phonon-phonon interactions, are of significance for their PV and solar thermoelectric applications. The interlocking organic and inorganic sublattices can be thought of as an extreme form of nanostructuring. A result of this nanostructuring is the large gap in phonon frequencies between the organic and inorganic sublattices, which is expected to create bottlenecks in phonon equilibration. In this work, we use a combination of ultrafast spectroscopy including photoluminescence and transient absorption, as well as first principles density functional theory (DFT), ab initio molecular dynamics calculations, phonon lifetimes derived from DFT force constants, and non-equilibrium phonon dynamics accounting for phonon lifetimes, to determine the phonon and charge interaction processes. We find evidence that thermalization of carriers occur at an atypically slow 50-100 ps time scale owing to the complex interplay between electronic and phonon excitations.

Nonintegrable semidiscrete Hirota equation: gauge-equivalent structures and dynamical properties.

PubMed

Ma, Li-Yuan; Zhu, Zuo-Nong

2014-09-01

In this paper, we investigate nonintegrable semidiscrete Hirota equations, including the nonintegrable semidiscrete Hirota(-) equation and the nonintegrable semidiscrete Hirota(+) equation. We focus on the topics on gauge-equivalent structures and dynamical behaviors for the two nonintegrable semidiscrete equations. By using the concept of the prescribed discrete curvature, we show that, under the discrete gauge transformations, the nonintegrable semidiscrete Hirota(-) equation and the nonintegrable semidiscrete Hirota(+) equation are, respectively, gauge equivalent to the nonintegrable generalized semidiscrete modified Heisenberg ferromagnet equation and the nonintegrable generalized semidiscrete Heisenberg ferromagnet equation. We prove that the two discrete gauge transformations are reversible. We study the dynamical properties for the two nonintegrable semidiscrete Hirota equations. The exact spatial period solutions of the two nonintegrable semidiscrete Hirota equations are obtained through the constructions of period orbits of the stationary discrete Hirota equations. We discuss the topic regarding whether the spatial period property of the solution to the nonintegrable semidiscrete Hirota equation is preserved to that of the corresponding gauge-equivalent nonintegrable semidiscrete equations under the action of discrete gauge transformation. By using the gauge equivalent, we obtain the exact solutions to the nonintegrable generalized semidiscrete modified Heisenberg ferromagnet equation and the nonintegrable generalized semidiscrete Heisenberg ferromagnet equation. We also give the numerical simulations for the stationary discrete Hirota equations. We find that their dynamics are much richer than the ones of stationary discrete nonlinear Schrödinger equations.

Lyapounov variable: Entropy and measurement in quantum mechanics

PubMed Central

Misra, B.; Prigogine, I.; Courbage, M.

1979-01-01

We discuss the question of the dynamical meaning of the second law of thermodynamics in the framework of quantum mechanics. Previous discussion of the problem in the framework of classical dynamics has shown that the second law can be given a dynamical meaning in terms of the existence of so-called Lyapounov variables—i.e., dynamical variables varying monotonically in time without becoming contradictory. It has been found that such variables can exist in an extended framework of classical dynamics, provided that the dynamical motion is suitably unstable. In this paper we begin to extend these results to quantum mechanics. It is found that no dynamical variable with the characteristic properties of nonequilibrium entropy can be defined in the standard formulation of quantum mechanics. However, if the Hamiltonian has certain well-defined spectral properties, such variables can be defined but only as a nonfactorizable superoperator. Necessary nonfactorizability of such entropy operators M has the consequence that they cannot preserve the class of pure states. Physically, this means that the distinguishability between pure states and corresponding mixtures must be lost in the case of a quantal system for which the algebra of observables can be extended to include a new dynamical variable representing nonequilibrium entropy. We discuss how this result leads to a solution of the quantum measurement problem. It is also found that the question of existence of entropy of superoperators M is closely linked to the problem of defining an operator of time in quantum mechanics. PMID:16578757

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

NASA Astrophysics Data System (ADS)

Ying, Hanze; Zhang, Yanfeng; Cheng, Jianjun

2014-02-01

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

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

PubMed Central

Ying, Hanze; Zhang, Yanfeng; Cheng, Jianjun

2014-01-01

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

Achieving Optimal Self-Adaptivity for Dynamic Tuning of Organic Semiconductors through Resonance Engineering.

PubMed

Tao, Ye; Xu, Lijia; Zhang, Zhen; Chen, Runfeng; Li, Huanhuan; Xu, Hui; Zheng, Chao; Huang, Wei

2016-08-03

Current static-state explorations of organic semiconductors for optimal material properties and device performance are hindered by limited insights into the dynamically changed molecular states and charge transport and energy transfer processes upon device operation. Here, we propose a simple yet successful strategy, resonance variation-based dynamic adaptation (RVDA), to realize optimized self-adaptive properties in donor-resonance-acceptor molecules by engineering the resonance variation for dynamic tuning of organic semiconductors. Organic light-emitting diodes hosted by these RVDA materials exhibit remarkably high performance, with external quantum efficiencies up to 21.7% and favorable device stability. Our approach, which supports simultaneous realization of dynamically adapted and selectively enhanced properties via resonance engineering, illustrates a feasible design map for the preparation of smart organic semiconductors capable of dynamic structure and property modulations, promoting the studies of organic electronics from static to dynamic.

Disturbance of Soil Organic Matter and Nitrogen Dynamics: Implications for Soil and Water Quality

DTIC Science & Technology

2004-06-30

Although we were unable to provide a precise chemical analysis of refractory soil carbon, it does appear to have the same chemical properties as... chemical analysis of this refractory carbon, but it has chemical properties similar to charcoal (Garten et al., 2003) and probably originates from...vegetation and forests at Fort Benning includes ≈10% refractory C that is chemically similar to charcoal (Garten and Ashwood, 2004) and probably has

NMR crystallography: structure and properties of materials from solid-state nuclear magnetic resonance observables

PubMed Central

Bryce, David L.

2017-01-01

This topical review provides a brief overview of recent developments in NMR crystallography and related NMR approaches to studying the properties of molecular and ionic solids. Areas of complementarity with diffraction-based methods are underscored. These include the study of disordered systems, of dynamic systems, and other selected examples where NMR can provide unique insights. Highlights from the literature as well as recent work from my own group are discussed. PMID:28875022

Blast and Penetration Resistant Tactical Shelters

DTIC Science & Technology

1979-07-01

2. Hardened Wall Material Properties 32 3. S-280 Shelter Panal Properties 33 4. Results Zor Dynamic Response of Complete S-280 Shelters 32 £-". In...insulation from a -6501 low to a 120 0F high plus a solar heating load 7. Corrosion resistance including salt fog 8. Blackout capability 9. Fungus...65 0 F), high temperature (120 0 F) plus a solar heating (BTU) load. g. Corrosion resistance (salt fog). 19 h. Blackout capability. i. Fungus

Lagrangian continuum dynamics in ALEGRA.

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

Wong, Michael K. W.; Love, Edward

Alegra is an ALE (Arbitrary Lagrangian-Eulerian) multi-material finite element code that emphasizes large deformations and strong shock physics. The Lagrangian continuum dynamics package in Alegra uses a Galerkin finite element spatial discretization and an explicit central-difference stepping method in time. The goal of this report is to describe in detail the characteristics of this algorithm, including the conservation and stability properties. The details provided should help both researchers and analysts understand the underlying theory and numerical implementation of the Alegra continuum hydrodynamics algorithm.

Ab-initio study of several static and dynamic properties of liquid palladium and platinum

NASA Astrophysics Data System (ADS)

González, L. E.; González, D. J.; Molla, Mohammad Riazuddin; Ahmed, A. Z. Ziauddin; Bhuiyan, G. M.

2017-08-01

We report a study on several static and dynamic properties of liquid Pd and Pt metals at thermodynamic conditions near their respective triple points. The calculations have been carried out by an ab initio molecular dynamics simulation technique. Results are reported for several static structural magnitudes which are compared with the available X-ray diffraction. As for the dynamic properties, results have been obtained for both single and collective dynamical magnitudes as well as for some transport coeffcients which are compared with the corresponding experimental data.

A density-functional study on the electronic and vibrational properties of layered antimony telluride.

PubMed

Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

2015-03-04

We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

Numerical modelling of dynamic resistance in high-temperature superconducting coated-conductor wires

NASA Astrophysics Data System (ADS)

Ainslie, Mark D.; Bumby, Chris W.; Jiang, Zhenan; Toyomoto, Ryuki; Amemiya, Naoyuki

2018-07-01

The use of superconducting wire within AC power systems is complicated by the dissipative interactions that occur when a superconductor is exposed to an alternating current and/or magnetic field, giving rise to a superconducting AC loss caused by the motion of vortices within the superconducting material. When a superconductor is exposed to an alternating field whilst carrying a constant DC transport current, a DC electrical resistance can be observed, commonly referred to as ‘dynamic resistance.’ Dynamic resistance is relevant to many potential high-temperature superconducting (HTS) applications and has been identified as critical to understanding the operating mechanism of HTS flux pump devices. In this paper, a 2D numerical model based on the finite-element method and implementing the H -formulation is used to calculate the dynamic resistance and total AC loss in a coated-conductor HTS wire carrying an arbitrary DC transport current and exposed to background AC magnetic fields up to 100 mT. The measured angular dependence of the superconducting properties of the wire are used as input data, and the model is validated using experimental data for magnetic fields perpendicular to the plane of the wire, as well as at angles of 30° and 60° to this axis. The model is used to obtain insights into the characteristics of such dynamic resistance, including its relationship with the applied current and field, the wire’s superconducting properties, the threshold field above which dynamic resistance is generated and the flux-flow resistance that arises when the total driven transport current exceeds the field-dependent critical current, I c( B ), of the wire. It is shown that the dynamic resistance can be mostly determined by the perpendicular field component with subtle differences determined by the angular dependence of the superconducting properties of the wire. The dynamic resistance in parallel fields is essentially negligible until J c is exceeded and flux-flow resistance occurs.

Three-dimensional biomechanical properties of human vocal folds: parameter optimization of a numerical model to match in vitro dynamics.

PubMed

Yang, Anxiong; Berry, David A; Kaltenbacher, Manfred; Döllinger, Michael

2012-02-01

The human voice signal originates from the vibrations of the two vocal folds within the larynx. The interactions of several intrinsic laryngeal muscles adduct and shape the vocal folds to facilitate vibration in response to airflow. Three-dimensional vocal fold dynamics are extracted from in vitro hemilarynx experiments and fitted by a numerical three-dimensional-multi-mass-model (3DM) using an optimization procedure. In this work, the 3DM dynamics are optimized over 24 experimental data sets to estimate biomechanical vocal fold properties during phonation. Accuracy of the optimization is verified by low normalized error (0.13 ± 0.02), high correlation (83% ± 2%), and reproducible subglottal pressure values. The optimized, 3DM parameters yielded biomechanical variations in tissue properties along the vocal fold surface, including variations in both the local mass and stiffness of vocal folds. That is, both mass and stiffness increased along the superior-to-inferior direction. These variations were statistically analyzed under different experimental conditions (e.g., an increase in tension as a function of vocal fold elongation and an increase in stiffness and a decrease in mass as a function of glottal airflow). The study showed that physiologically relevant vocal fold tissue properties, which cannot be directly measured during in vivo human phonation, can be captured using this 3D-modeling technique. © 2012 Acoustical Society of America

Three-dimensional biomechanical properties of human vocal folds: Parameter optimization of a numerical model to match in vitro dynamics

PubMed Central

Yang, Anxiong; Berry, David A.; Kaltenbacher, Manfred; Döllinger, Michael

2012-01-01

The human voice signal originates from the vibrations of the two vocal folds within the larynx. The interactions of several intrinsic laryngeal muscles adduct and shape the vocal folds to facilitate vibration in response to airflow. Three-dimensional vocal fold dynamics are extracted from in vitro hemilarynx experiments and fitted by a numerical three-dimensional-multi-mass-model (3DM) using an optimization procedure. In this work, the 3DM dynamics are optimized over 24 experimental data sets to estimate biomechanical vocal fold properties during phonation. Accuracy of the optimization is verified by low normalized error (0.13 ± 0.02), high correlation (83% ± 2%), and reproducible subglottal pressure values. The optimized, 3DM parameters yielded biomechanical variations in tissue properties along the vocal fold surface, including variations in both the local mass and stiffness of vocal folds. That is, both mass and stiffness increased along the superior-to-inferior direction. These variations were statistically analyzed under different experimental conditions (e.g., an increase in tension as a function of vocal fold elongation and an increase in stiffness and a decrease in mass as a function of glottal airflow). The study showed that physiologically relevant vocal fold tissue properties, which cannot be directly measured during in vivo human phonation, can be captured using this 3D-modeling technique. PMID:22352511

Effects of high energy radiation on the mechanical properties of epoxy-graphite fiber reinforced composites

NASA Technical Reports Server (NTRS)

Fornes, R. E.; Gilbert, R. D.; Memory, J. D.

1984-01-01

The effects of high energy radiation on the mechanical properties and on the molecular and structural properties of graphite fiber reinforced composites were assessed so that the durability of such composites in space applications could be predicted. Investigative techniques including ESR and infrared spectroscopy, ESCA, contact angle measurements, and dynamic and static mechanical testing (3-point bending and interlaminar shear) were employed. The results using these different techniques are individually described, and the implications of the data are discussed. The proposed plan of work for the next fiscal year is outlined.

Nanopore Confinement of C-O-H Fluids Relevant to Subsurface Energy Systems

NASA Astrophysics Data System (ADS)

Cole, D. R.

2016-12-01

Complex intermolecular interactions of C-O-H fluids (e.g., H2O, CO2, CH4) result in their unique thermophysical properties, including large deviations in the volumetric properties from ideality, vapor-liquid equilibria, and critical phenomena as these fluids encounter different pressure-temperature-pore network conditions in the crust. Development of a comprehensive understanding of the structures, dynamics, and reactivity at multiple length scales (molecular to macroscopic) over wide ranges of state conditions and composition is foundational to advances in quantifying geochemical processes involving mineral-fluid interfaces. The size, distribution and connectivity of these confined geometries dictate how fluids migrate into and through these micro- and nano-environments, wet and react with the solid. This presentation will provide an overview of the application of state-of-the-art experimental, analytical and computational tools to assess key features of the fluid-matrix interaction. The multidisciplinary approaches highlighted will include neutron scattering and NMR experiments, thermodynamic measurements and molecular-level simulations to quantitatively assess molecular properties of different mixtures of C-O-H fluids in nanpores. Key results include: (1) The addition of a second carbon-bearing phase or water has a profound effect on the competition for sorption sites, phase chemistry and the dynamical properties of all phases present in the pore. (2) Low solubility phases such as methane may exhibit profound increases in concentration in nanopores in the presence of water at elevated pressures and ambient temperature compared to bulk values. (3) Methane permeability through the hydrated pores is strongly dependent on the solid substrate and local properties of confined water, including its structure and, more importantly, evolution of solvation free energy and hydrogen bond structure. (4) Under certain conditions preferential adsorption of the fluids in the narrow pores can produce a shift in the equilibrium distribution of mixed volatiles present in adjoining fractures (aka the bulk portion of the system).

Inverse stochastic-dynamic models for high-resolution Greenland ice core records

NASA Astrophysics Data System (ADS)

Boers, Niklas; Chekroun, Mickael D.; Liu, Honghu; Kondrashov, Dmitri; Rousseau, Denis-Didier; Svensson, Anders; Bigler, Matthias; Ghil, Michael

2017-12-01

Proxy records from Greenland ice cores have been studied for several decades, yet many open questions remain regarding the climate variability encoded therein. Here, we use a Bayesian framework for inferring inverse, stochastic-dynamic models from δ18O and dust records of unprecedented, subdecadal temporal resolution. The records stem from the North Greenland Ice Core Project (NGRIP), and we focus on the time interval 59-22 ka b2k. Our model reproduces the dynamical characteristics of both the δ18O and dust proxy records, including the millennial-scale Dansgaard-Oeschger variability, as well as statistical properties such as probability density functions, waiting times and power spectra, with no need for any external forcing. The crucial ingredients for capturing these properties are (i) high-resolution training data, (ii) cubic drift terms, (iii) nonlinear coupling terms between the δ18O and dust time series, and (iv) non-Markovian contributions that represent short-term memory effects.

Mathematical Modeling of Microbial Community Dynamics: A Methodological Review

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

Song, Hyun-Seob; Cannon, William R.; Beliaev, Alex S.

Microorganisms in nature form diverse communities that dynamically change in structure and function in response to environmental variations. As a complex adaptive system, microbial communities show higher-order properties that are not present in individual microbes, but arise from their interactions. Predictive mathematical models not only help to understand the underlying principles of the dynamics and emergent properties of natural and synthetic microbial communities, but also provide key knowledge required for engineering them. In this article, we provide an overview of mathematical tools that include not only current mainstream approaches, but also less traditional approaches that, in our opinion, can bemore » potentially useful. We discuss a broad range of methods ranging from low-resolution supra-organismal to high-resolution individual-based modeling. Particularly, we highlight the integrative approaches that synergistically combine disparate methods. In conclusion, we provide our outlook for the key aspects that should be further developed to move microbial community modeling towards greater predictive power.« less

Dynamic electron-ion collisions and nuclear quantum effects in quantum simulation of warm dense matter.

PubMed

Kang, Dongdong; Dai, Jiayu

2018-02-21

The structural, thermodynamic and transport properties of warm dense matter (WDM) are crucial to the fields of astrophysics and planet science, as well as inertial confinement fusion. WDM refers to the states of matter in a regime of temperature and density between cold condensed matter and hot ideal plasmas, where the density is from near-solid up to ten times solid density, and the temperature between 0.1 and 100 eV. In the WDM regime, matter exhibits moderately or strongly coupled, partially degenerate properties. Therefore, the methods used to deal with condensed matter and isolated atoms need to be properly validated for WDM. It is therefore a big challenge to understand WDM within a unified theoretical description with reliable accuracy. Here, we review the progress in the theoretical study of WDM with state-of-the-art simulations, i.e. quantum Langevin molecular dynamics and first principles path integral molecular dynamics. The related applications for WDM are also included.

Dynamic electron-ion collisions and nuclear quantum effects in quantum simulation of warm dense matter

NASA Astrophysics Data System (ADS)

Kang, Dongdong; Dai, Jiayu

2018-02-01

The structural, thermodynamic and transport properties of warm dense matter (WDM) are crucial to the fields of astrophysics and planet science, as well as inertial confinement fusion. WDM refers to the states of matter in a regime of temperature and density between cold condensed matter and hot ideal plasmas, where the density is from near-solid up to ten times solid density, and the temperature between 0.1 and 100 eV. In the WDM regime, matter exhibits moderately or strongly coupled, partially degenerate properties. Therefore, the methods used to deal with condensed matter and isolated atoms need to be properly validated for WDM. It is therefore a big challenge to understand WDM within a unified theoretical description with reliable accuracy. Here, we review the progress in the theoretical study of WDM with state-of-the-art simulations, i.e. quantum Langevin molecular dynamics and first principles path integral molecular dynamics. The related applications for WDM are also included.

Folding energy landscape and network dynamics of small globular proteins

PubMed Central

Hori, Naoto; Chikenji, George; Berry, R. Stephen; Takada, Shoji

2009-01-01

The folding energy landscape of proteins has been suggested to be funnel-like with some degree of ruggedness on the slope. How complex the landscape, however, is still rather unclear. Many experiments for globular proteins suggested relative simplicity, whereas molecular simulations of shorter peptides implied more complexity. Here, by using complete conformational sampling of 2 globular proteins, protein G and src SH3 domain and 2 related random peptides, we investigated their energy landscapes, topological properties of folding networks, and folding dynamics. The projected energy surfaces of globular proteins were funneled in the vicinity of the native but also have other quite deep, accessible minima, whereas the randomized peptides have many local basins, including some leading to seriously misfolded forms. Dynamics in the denatured part of the network exhibited basin-hopping itinerancy among many conformations, whereas the protein reached relatively well-defined final stages that led to their native states. We also found that the folding network has the hierarchic nature characterized by the scale-free and the small-world properties. PMID:19114654

Folding energy landscape and network dynamics of small globular proteins.

PubMed

Hori, Naoto; Chikenji, George; Berry, R Stephen; Takada, Shoji

2009-01-06

The folding energy landscape of proteins has been suggested to be funnel-like with some degree of ruggedness on the slope. How complex the landscape, however, is still rather unclear. Many experiments for globular proteins suggested relative simplicity, whereas molecular simulations of shorter peptides implied more complexity. Here, by using complete conformational sampling of 2 globular proteins, protein G and src SH3 domain and 2 related random peptides, we investigated their energy landscapes, topological properties of folding networks, and folding dynamics. The projected energy surfaces of globular proteins were funneled in the vicinity of the native but also have other quite deep, accessible minima, whereas the randomized peptides have many local basins, including some leading to seriously misfolded forms. Dynamics in the denatured part of the network exhibited basin-hopping itinerancy among many conformations, whereas the protein reached relatively well-defined final stages that led to their native states. We also found that the folding network has the hierarchic nature characterized by the scale-free and the small-world properties.

Theoretical investigations on the structures and properties of CL-20/TNT cocrystal and its defective models by molecular dynamics simulation.

PubMed

Hang, Gui-Yun; Yu, Wen-Li; Wang, Tao; Wang, Jin-Tao

2018-06-09

"Perfect" and defective models of CL-20/TNT cocrystal explosive were established. Molecular dynamics methods were introduced to determine the structures and predict the comprehensive performances, including stabilities, sensitivity, energy density and mechanical properties, of the different models. The influences of crystal defects on the properties of these explosives were investigated and evaluated. The results show that, compared with the "perfect" model, the rigidity and toughness of defective models are decreased, while the ductility, tenacity and plastic properties are enhanced. The binding energies, interaction energy of the trigger bond, and the cohesive energy density of defective crystals declined, thus implying that stabilities are weakened, the explosive molecule is activated, trigger bond strength is diminished and safety is worsened. Detonation performance showed that, owing to the influence of crystal defects, the density is lessened, detonation pressure and detonation velocity are also declined, i.e., the power of defective explosive is decreased. In a word, the crystal defects may have a favorable effect on the mechanical properties, but have a disadvantageous influence on sensitivity, stability and energy density of CL-20/TNT cocrystal explosive. The results could provide theoretical guidance and practical instructions to estimate the properties of defective crystal models.

Properties and Applications of High Emissivity Composite Films Based on Far-Infrared Ceramic Powder

PubMed Central

Xiong, Yabo; Huang, Shaoyun; Wang, Wenqi; Liu, Xinghai; Li, Houbin

2017-01-01

Polymer matrix composite materials that can emit radiation in the far-infrared region of the spectrum are receiving increasing attention due to their ability to significantly influence biological processes. This study reports on the far-infrared emissivity property of composite films based on far-infrared ceramic powder. X-ray fluorescence spectrometry, Fourier transform infrared spectroscopy, thermogravimetric analysis, and X-ray powder diffractometry were used to evaluate the physical properties of the ceramic powder. The ceramic powder was found to be rich in aluminum oxide, titanium oxide, and silicon oxide, which demonstrate high far-infrared emissivity. In addition, the micromorphology, mechanical performance, dynamic mechanical properties, and far-infrared emissivity of the composite were analyzed to evaluate their suitability for strawberry storage. The mechanical properties of the far-infrared radiation ceramic (cFIR) composite films were not significantly influenced (p ≥ 0.05) by the addition of the ceramic powder. However, the dynamic mechanical analysis (DMA) properties of the cFIR composite films, including a reduction in damping and shock absorption performance, were significant influenced by the addition of the ceramic powder. Moreover, the cFIR composite films showed high far-infrared emissivity, which has the capability of prolonging the storage life of strawberries. This research demonstrates that cFIR composite films are promising for future applications. PMID:29186047

Properties and Applications of High Emissivity Composite Films Based on Far-Infrared Ceramic Powder.

PubMed

Xiong, Yabo; Huang, Shaoyun; Wang, Wenqi; Liu, Xinghai; Li, Houbin

2017-11-29

Polymer matrix composite materials that can emit radiation in the far-infrared region of the spectrum are receiving increasing attention due to their ability to significantly influence biological processes. This study reports on the far-infrared emissivity property of composite films based on far-infrared ceramic powder. X-ray fluorescence spectrometry, Fourier transform infrared spectroscopy, thermogravimetric analysis, and X-ray powder diffractometry were used to evaluate the physical properties of the ceramic powder. The ceramic powder was found to be rich in aluminum oxide, titanium oxide, and silicon oxide, which demonstrate high far-infrared emissivity. In addition, the micromorphology, mechanical performance, dynamic mechanical properties, and far-infrared emissivity of the composite were analyzed to evaluate their suitability for strawberry storage. The mechanical properties of the far-infrared radiation ceramic (cFIR) composite films were not significantly influenced ( p ≥ 0.05) by the addition of the ceramic powder. However, the dynamic mechanical analysis (DMA) properties of the cFIR composite films, including a reduction in damping and shock absorption performance, were significant influenced by the addition of the ceramic powder. Moreover, the cFIR composite films showed high far-infrared emissivity, which has the capability of prolonging the storage life of strawberries. This research demonstrates that cFIR composite films are promising for future applications.

Physics of Life: A Model for Non-Newtonian Properties of Living Systems

NASA Technical Reports Server (NTRS)

Zak, Michail

2010-01-01

This innovation proposes the reconciliation of the evolution of life with the second law of thermodynamics via the introduction of the First Principle for modeling behavior of living systems. The structure of the model is quantum-inspired: it acquires the topology of the Madelung equation in which the quantum potential is replaced with the information potential. As a result, the model captures the most fundamental property of life: the progressive evolution; i.e. the ability to evolve from disorder to order without any external interference. The mathematical structure of the model can be obtained from the Newtonian equations of motion (representing the motor dynamics) coupled with the corresponding Liouville equation (representing the mental dynamics) via information forces. All these specific non-Newtonian properties equip the model with the levels of complexity that matches the complexity of life, and that makes the model applicable for description of behaviors of ecological, social, and economical systems. Rather than addressing the six aspects of life (organization, metabolism, growth, adaptation, response to stimuli, and reproduction), this work focuses only on biosignature ; i.e. the mechanical invariants of life, and in particular, the geometry and kinematics of behavior of living things. Living things obey the First Principles of Newtonian mechanics. One main objective of this model is to extend the First Principles of classical physics to include phenomenological behavior on living systems; to develop a new mathematical formalism within the framework of classical dynamics that would allow one to capture the specific properties of natural or artificial living systems such as formation of the collective mind based upon abstract images of the selves and non-selves; exploitation of this collective mind for communications and predictions of future expected characteristics of evolution; and for making decisions and implementing the corresponding corrections if the expected scenario is different from the originally planned one. This approach postulates that even a primitive living species possesses additional, non-Newtonian properties that are not included in the laws of Newtonian or statistical mechanics. These properties follow from a privileged ability of living systems to possess a self-image (a concept introduced in psychology) and to interact with it. The proposed mathematical system is based on the coupling of the classical dynamical system representing the motor dynamics with the corresponding Liouville equation describing the evolution of initial uncertainties in terms of the probability density and representing the mental dynamics. The coupling is implemented by the information-based supervising forces that can be associated with self-awareness. These forces fundamentally change the pattern of the probability evolution, and therefore, lead to a major departure of the behavior of living systems from the patterns of both Newtonian and statistical mechanics. This innovation is meant to capture the signature of life based only on observable behavior, not on any biochemistry. This will not prevent the use of this model for developing artificial living systems, as well as for studying some general properties of behavior of natural, living systems.

Hydrophobic-domain-dependent protein-protein interactions mediate the localization of GPAT enzymes to ER subdomains

USDA-ARS?s Scientific Manuscript database

The endoplasmic reticulum (ER) is a dynamic network that consists of numerous regions or subdomains with discrete morphological features and functional properties, including those involved in protein and oil-body formation, anterograde transport of secretory proteins, the exchange of macromolecules ...

Dynamical structure factor of the J1-J2 Heisenberg model in one dimension: The variational Monte Carlo approach

NASA Astrophysics Data System (ADS)

Ferrari, Francesco; Parola, Alberto; Sorella, Sandro; Becca, Federico

2018-06-01

The dynamical spin structure factor is computed within a variational framework to study the one-dimensional J1-J2 Heisenberg model. Starting from Gutzwiller-projected fermionic wave functions, the low-energy spectrum is constructed from two-spinon excitations. The direct comparison with Lanczos calculations on small clusters demonstrates the excellent description of both gapless and gapped (dimerized) phases, including incommensurate structures for J2/J1>0.5 . Calculations on large clusters show how the intensity evolves when increasing the frustrating ratio and give an unprecedented accurate characterization of the dynamical properties of (nonintegrable) frustrated spin models.

Structural dynamics analysis

NASA Technical Reports Server (NTRS)

Housner, J. M.; Anderson, M.; Belvin, W.; Horner, G.

1985-01-01

Dynamic analysis of large space antenna systems must treat the deployment as well as vibration and control of the deployed antenna. Candidate computer programs for deployment dynamics, and issues and needs for future program developments are reviewed. Some results for mast and hoop deployment are also presented. Modeling of complex antenna geometry with conventional finite element methods and with repetitive exact elements is considered. Analytical comparisons with experimental results for a 15 meter hoop/column antenna revealed the importance of accurate structural properties including nonlinear joints. Slackening of cables in this antenna is also a consideration. The technology of designing actively damped structures through analytical optimization is discussed and results are presented.

Molecular dynamics simulations of methane hydrate using polarizable force fields

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

Jiang, H.N.; Jordan, K.D.; Taylor, C.E.

2007-03-01

Molecular dynamics simulations of methane hydrate have been carried out using the AMOEBA and COS/G2 polarizable force fields. Properties examined include the temperature dependence of the lattice constant, the OC and OO radial distribution functions and the vibrational spectra. Both the AMOEBA and COS/G2 models are found to successfully account for the available experimental data, with overall slightly better agreement with experiment being found for the AMOEBA model. Several properties calculated using the AMOEBA and COS/G2 models differ appreciable from the corresponding results obtained previously using the polarizable TIP4P-FQ model. This appears to be due to the inadequacy of themore » treatment of polarization, especially, the restriction of polarization to in-plane only, in the TIP4P-FQ model.« less

Flying qualities and control system characteristics for superaugmented aircraft

NASA Technical Reports Server (NTRS)

Myers, T. T.; Mcruer, D. T.; Johnston, D. E.

1984-01-01

Aircraft-alone dynamics and superaugmented control system fundamental regulatory properties including stability and regulatory responses of the basic closed-loop systems; fundamental high and low frequency margins and governing factors; and sensitivity to aircraft and controller parameters are addressed. Alternative FCS mechanizations, and mechanizational side effects are also discussed. An overview of flying qualities considerations encompasses general pilot operations as a controller in unattended, intermittent and trim, and full-attention regulatory or command control; effective vehicle primary and secondary response properties to pilot inputs and disturbances; pilot control architectural possibilities; and comparison of superaugmented and conventional aircraft path responses for different forms of pilot control. Results of a simple experimental investigation into pilot dynamic behavior in attitude control of superaugmented aircraft configurations with high frequency time laps and time delays are presented.

Penetration analysis of projectile with inclined concrete target

NASA Astrophysics Data System (ADS)

Kim, S. B.; Kim, H. W.; Yoo, Y. H.

2015-09-01

This paper presents numerical analysis result of projectile penetration with concrete target. We applied dynamic material properties of 4340 steels, aluminium and explosive for projectile body. Dynamic material properties were measured with static tensile testing machine and Hopkinson pressure bar tests. Moreover, we used three concrete damage models included in LS-DYNA 3D, such as SOIL_CONCRETE, CSCM (cap model with smooth interaction) and CONCRETE_DAMAGE (K&C concrete) models. Strain rate effect for concrete material is important to predict the fracture deformation and shape of concrete, and penetration depth for projectiles. CONCRETE_DAMAGE model with strain rate effect also applied to penetration analysis. Analysis result with CSCM model shows good agreement with penetration experimental data. The projectile trace and fracture shapes of concrete target were compared with experimental data.

Droplet localization in the random XXZ model and its manifestations

NASA Astrophysics Data System (ADS)

Elgart, A.; Klein, A.; Stolz, G.

2018-01-01

We examine many-body localization properties for the eigenstates that lie in the droplet sector of the random-field spin- \\frac 1 2 XXZ chain. These states satisfy a basic single cluster localization property (SCLP), derived in Elgart et al (2018 J. Funct. Anal. (in press)). This leads to many consequences, including dynamical exponential clustering, non-spreading of information under the time evolution, and a zero velocity Lieb-Robinson bound. Since SCLP is only applicable to the droplet sector, our definitions and proofs do not rely on knowledge of the spectral and dynamical characteristics of the model outside this regime. Rather, to allow for a possible mobility transition, we adapt the notion of restricting the Hamiltonian to an energy window from the single particle setting to the many body context.

Hub and blade structural loads measurements of an SA349/2 helicopter

NASA Technical Reports Server (NTRS)

Yamauchi, Gloria K.; Heffernan, Ruth M.; Gaubert, Michel

1988-01-01

Data from 23 flight conditions, including level flights ranging from advance ratio mu = 0.14 to 0.37 and steady turning flights from advance ratio mu = 0.26 to 0.35, are presented for an Aerospatiale SA349/2 Gazelle helicopter. The data include hub loads data (for 6 of the 23 conditions), blade structural data at eleven different blade radial stations, and fuselage structural data. All dynamic data are presented as harmonic analysis coefficients (ten harmonics per rotor revolution). The data acquisition and reduction procedures are also documented. Blade structural and inertial properties are provided in addition to control system geometry and properties.

Scaling properties of cosmic (super)string networks

NASA Astrophysics Data System (ADS)

Martins, C. J. A. P.

2014-10-01

I use a combination of state-of-the-art numerical simulations and analytic modelling to discuss the scaling properties of cosmic defect networks, including superstrings. Particular attention is given to the role of extra degrees of freedom in the evolution of these networks. Compared to the 'plain vanilla' case of Goto-Nambu strings, three such extensions play important but distinct roles in the network dynamics: the presence of charges/currents on the string worldsheet, the existence of junctions, and the possibility of a hierarchy of string tensions. I also comment on insights gained from studying simpler defect networks, including Goto-Nambu strings themselves, domain walls and semilocal strings.

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

Driscoll, S.B.; Walton, T.C.

Polyimides have gained wide acceptance for use in many aerospace composite, electrical, and industrial applications. The intent of this work is to share with the reader practical knowledge of how some of the currently available commercial systems perform. Several prepreg processable polyimide systems were evaluated for adhesive properties and characterized with the use of SEM, TGA, DSC, TMA, Dynamic Spectroscopy, and Force vs. Time Electronic Impact Analyses for comparison. The chemistry and nature of these resin systems is reviewed, including several BMIs (new hot melts examined)., Amide-Imides (Al) and Thermoplastic Polyimide (TPI). PMR-15 and a high temperature epoxy resin aremore » included for comparison of high temperature properties. 17 references.« less

Analytical fuel property effects--small combustors

NASA Technical Reports Server (NTRS)

Sutton, R. D.; Troth, D. L.; Miles, G. A.

1984-01-01

The consequences of using broad-property fuels in both conventional and advanced state-of-the-art small gas turbine combustors are assessed. Eight combustor concepts were selected for initial screening, of these, four final combustor concepts were chosen for further detailed analysis. These included the dual orifice injector baseline combustor (a current production 250-C30 engine combustor) two baseline airblast injected modifications, short and piloted prechamber combustors, and an advanced airblast injected, variable geometry air staged combustor. Final predictions employed the use of the STAC-I computer code. This quasi 2-D model includes real fuel properties, effects of injector type on atomization, detailed droplet dynamics, and multistep chemical kinetics. In general, fuel property effects on various combustor concepts can be classified as chemical or physical in nature. Predictions indicate that fuel chemistry has a significant effect on flame radiation, liner wall temperature, and smoke emission. Fuel physical properties that govern atomization quality and evaporation rates are predicted to affect ignition and lean-blowout limits, combustion efficiency, unburned hydrocarbon, and carbon monoxide emissions.

Collective relaxation dynamics of small-world networks

NASA Astrophysics Data System (ADS)

Grabow, Carsten; Grosskinsky, Stefan; Kurths, Jürgen; Timme, Marc

2015-05-01

Complex networks exhibit a wide range of collective dynamic phenomena, including synchronization, diffusion, relaxation, and coordination processes. Their asymptotic dynamics is generically characterized by the local Jacobian, graph Laplacian, or a similar linear operator. The structure of networks with regular, small-world, and random connectivities are reasonably well understood, but their collective dynamical properties remain largely unknown. Here we present a two-stage mean-field theory to derive analytic expressions for network spectra. A single formula covers the spectrum from regular via small-world to strongly randomized topologies in Watts-Strogatz networks, explaining the simultaneous dependencies on network size N , average degree k , and topological randomness q . We present simplified analytic predictions for the second-largest and smallest eigenvalue, and numerical checks confirm our theoretical predictions for zero, small, and moderate topological randomness q , including the entire small-world regime. For large q of the order of one, we apply standard random matrix theory, thereby overarching the full range from regular to randomized network topologies. These results may contribute to our analytic and mechanistic understanding of collective relaxation phenomena of network dynamical systems.

Collective relaxation dynamics of small-world networks.

PubMed

Grabow, Carsten; Grosskinsky, Stefan; Kurths, Jürgen; Timme, Marc

2015-05-01

Complex networks exhibit a wide range of collective dynamic phenomena, including synchronization, diffusion, relaxation, and coordination processes. Their asymptotic dynamics is generically characterized by the local Jacobian, graph Laplacian, or a similar linear operator. The structure of networks with regular, small-world, and random connectivities are reasonably well understood, but their collective dynamical properties remain largely unknown. Here we present a two-stage mean-field theory to derive analytic expressions for network spectra. A single formula covers the spectrum from regular via small-world to strongly randomized topologies in Watts-Strogatz networks, explaining the simultaneous dependencies on network size N, average degree k, and topological randomness q. We present simplified analytic predictions for the second-largest and smallest eigenvalue, and numerical checks confirm our theoretical predictions for zero, small, and moderate topological randomness q, including the entire small-world regime. For large q of the order of one, we apply standard random matrix theory, thereby overarching the full range from regular to randomized network topologies. These results may contribute to our analytic and mechanistic understanding of collective relaxation phenomena of network dynamical systems.

Comparing the dynamics of skyrmions and superconducting vortices

NASA Astrophysics Data System (ADS)

Olson Reichhardt, C. J.; Lin, S. Z.; Ray, D.; Reichhardt, C.

2014-08-01

Vortices in type-II superconductors have attracted enormous attention as ideal systems in which to study nonequilibrium collective phenomena, since the self-ordering of the vortices competes with quenched disorder and thermal effects. Dynamic effects found in vortex systems include depinning, nonequilibrium phase transitions, creep, structural order-disorder transitions, and melting. Understanding vortex dynamics is also important for applications of superconductors which require the vortices either to remain pinned or to move in a controlled fashion. Recently, topological defects called skyrmions have been realized experimentally in chiral magnets. Here we highlight similarities and differences between skyrmion dynamics and vortex dynamics. Many of the previous ideas and experimental setups that have been applied to superconducting vortices can also be used to study skyrmions. We also discuss some of the differences between the two systems, such as the potentially large contribution of the Magnus force in the skyrmion system that can dramatically alter the dynamics and transport properties.

Comparison of nanoparticle diffusion using fluorescence correlation spectroscopy and differential dynamic microscopy within concentrated polymer solutions

NASA Astrophysics Data System (ADS)

Shokeen, Namita; Issa, Christopher; Mukhopadhyay, Ashis

2017-12-01

We studied the diffusion of nanoparticles (NPs) within aqueous entangled solutions of polyethylene oxide (PEO) by using two different optical techniques. Fluorescence correlation spectroscopy, a method widely used to investigate nanoparticle dynamics in polymer solution, was used to measure the long-time diffusion coefficient (D) of 25 nm radius particles within high molecular weight, Mw = 600 kg/mol PEO in water solutions. Differential dynamic microscopy (DDM) was used to determine the wave-vector dependent dynamics of NPs within the same polymer solutions. Our results showed good agreement between the two methods, including demonstration of normal diffusion and almost identical diffusion coefficients obtained by both techniques. The research extends the scope of DDM to study the dynamics and rheological properties of soft matter at a nanoscale. The measured diffusion coefficients followed a scaling theory, which can be explained by the coupling between polymer dynamics and NP motion.

Constant pH Molecular Dynamics of Proteins in Explicit Solvent with Proton Tautomerism

PubMed Central

Goh, Garrett B.; Hulbert, Benjamin S.; Zhou, Huiqing; Brooks, Charles L.

2015-01-01

pH is a ubiquitous regulator of biological activity, including protein-folding, protein-protein interactions and enzymatic activity. Existing constant pH molecular dynamics (CPHMD) models that were developed to address questions related to the pH-dependent properties of proteins are largely based on implicit solvent models. However, implicit solvent models are known to underestimate the desolvation energy of buried charged residues, increasing the error associated with predictions that involve internal ionizable residue that are important in processes like hydrogen transport and electron transfer. Furthermore, discrete water and ions cannot be modeled in implicit solvent, which are important in systems like membrane proteins and ion channels. We report on an explicit solvent constant pH molecular dynamics framework based on multi-site λ-dynamics (CPHMDMSλD). In the CPHMDMSλD framework, we performed seamless alchemical transitions between protonation and tautomeric states using multi-site λ-dynamics, and designed novel biasing potentials to ensure that the physical end-states are predominantly sampled. We show that explicit solvent CPHMDMSλD simulations model realistic pH-dependent properties of proteins such as the Hen-Egg White Lysozyme (HEWL), binding domain of 2-oxoglutarate dehydrogenase (BBL) and N-terminal domain of ribosomal L9 (NTL9), and the pKa predictions are in excellent agreement with experimental values, with a RMSE ranging from 0.72 to 0.84 pKa units. With the recent development of the explicit solvent CPHMDMSλD framework for nucleic acids, accurate modeling of pH-dependent properties of both major class of biomolecules – proteins and nucleic acids is now possible. PMID:24375620

Moving to higher ground: The dynamic field theory and the dynamics of visual cognition

PubMed Central

Johnson, Jeffrey S.; Spencer, John P.; Schöner, Gregor

2009-01-01

In the present report, we describe a new dynamic field theory that captures the dynamics of visuo-spatial cognition. This theory grew out of the dynamic systems approach to motor control and development, and is grounded in neural principles. The initial application of dynamic field theory to issues in visuo-spatial cognition extended concepts of the motor approach to decision making in a sensori-motor context, and, more recently, to the dynamics of spatial cognition. Here we extend these concepts still further to address topics in visual cognition, including visual working memory for non-spatial object properties, the processes that underlie change detection, and the ‘binding problem’ in vision. In each case, we demonstrate that the general principles of the dynamic field approach can unify findings in the literature and generate novel predictions. We contend that the application of these concepts to visual cognition avoids the pitfalls of reductionist approaches in cognitive science, and points toward a formal integration of brains, bodies, and behavior. PMID:19173013

Ab initio study of several static and dynamic properties of bulk liquid Ni near melting

NASA Astrophysics Data System (ADS)

del Rio, B. G.; González, L. E.; González, D. J.

2017-01-01

Several static and dynamic properties of bulk liquid Ni at a thermodynamic state near its triple point have been evaluated by ab initio molecular dynamics simulations. The calculated static structure shows very good agreement with the available experimental data, including an asymmetric second peak in the static structure factor, which underlines a marked local icosahedral short-range order in the liquid. The dynamical structure reveals propagating density fluctuations, and the calculated dynamic structure factors, S (q ,ω ) , show a good agreement with the inelastic x-ray scattering measurements. The obtained dispersion relation closely follows that obtained from the inelastic x-ray scattering measurements; moreover we analyze the possible reasons behind its discrepancy with respect to the dispersion relation derived from the inelastic neutron scattering data. The dynamical processes behind the S (q ,ω ) have been analyzed by using a model with two decay channels (a fast and a slow) associated with the relaxations of the collective excitations. We have found that the transverse current spectral functions exhibit some features which, so far, had previously been shown by high pressure liquid metals only. Furthermore, the calculated S (q ,ω ) show, within some q-range, the appearance of transverse-like excitation modes, similar to those recently found in other liquid metals. Finally, results are also reported for several transport coefficients.

Learning maximum entropy models from finite-size data sets: A fast data-driven algorithm allows sampling from the posterior distribution.

PubMed

Ferrari, Ulisse

2016-08-01

Maximum entropy models provide the least constrained probability distributions that reproduce statistical properties of experimental datasets. In this work we characterize the learning dynamics that maximizes the log-likelihood in the case of large but finite datasets. We first show how the steepest descent dynamics is not optimal as it is slowed down by the inhomogeneous curvature of the model parameters' space. We then provide a way for rectifying this space which relies only on dataset properties and does not require large computational efforts. We conclude by solving the long-time limit of the parameters' dynamics including the randomness generated by the systematic use of Gibbs sampling. In this stochastic framework, rather than converging to a fixed point, the dynamics reaches a stationary distribution, which for the rectified dynamics reproduces the posterior distribution of the parameters. We sum up all these insights in a "rectified" data-driven algorithm that is fast and by sampling from the parameters' posterior avoids both under- and overfitting along all the directions of the parameters' space. Through the learning of pairwise Ising models from the recording of a large population of retina neurons, we show how our algorithm outperforms the steepest descent method.

Simultaneous Observation of Hybrid States for Cyber-Physical Systems: A Case Study of Electric Vehicle Powertrain.

PubMed

Lv, Chen; Liu, Yahui; Hu, Xiaosong; Guo, Hongyan; Cao, Dongpu; Wang, Fei-Yue

2017-08-22

As a typical cyber-physical system (CPS), electrified vehicle becomes a hot research topic due to its high efficiency and low emissions. In order to develop advanced electric powertrains, accurate estimations of the unmeasurable hybrid states, including discrete backlash nonlinearity and continuous half-shaft torque, are of great importance. In this paper, a novel estimation algorithm for simultaneously identifying the backlash position and half-shaft torque of an electric powertrain is proposed using a hybrid system approach. System models, including the electric powertrain and vehicle dynamics models, are established considering the drivetrain backlash and flexibility, and also calibrated and validated using vehicle road testing data. Based on the developed system models, the powertrain behavior is represented using hybrid automata according to the piecewise affine property of the backlash dynamics. A hybrid-state observer, which is comprised of a discrete-state observer and a continuous-state observer, is designed for the simultaneous estimation of the backlash position and half-shaft torque. In order to guarantee the stability and reachability, the convergence property of the proposed observer is investigated. The proposed observer are validated under highly dynamical transitions of vehicle states. The validation results demonstrates the feasibility and effectiveness of the proposed hybrid-state observer.

A systemic investigation of hydrogen peroxide clusters (H2O2)n (n = 1-6) and liquid-state hydrogen peroxide: based on atom-bond electronegativity equalization method fused into molecular mechanics and molecular dynamics.

PubMed

Yu, Chun-Yang; Yang, Zhong-Zhi

2011-03-31

Hydrogen peroxide (HP) clusters (H(2)O(2))(n) (n = 1-6) and liquid-state HP have been systemically investigated by the newly constructed ABEEM/MM fluctuating charge model. Because of the explicit description of charge distribution and special treatment of the hydrogen-bond interaction region, the ABEEM/MM potential model gives reasonable properties of HP clusters, including geometries, interaction energies, and dipole moments, when comparing with the present ab initio results. Meanwhile, the average dipole moment, static dielectric constant, heats of vaporization, radial distribution function, and diffusion constant for the dynamic properties of liquid HP at 273 K and 1 atm are fairly consistent with the available experimental data. To the best of our knowledge, this is the first theoretical investigation of condensed HP. The properties of HP monomer are studied in detail involving the structure, torsion potentials, molecular orbital analysis, charge distribution, dipole moment, and vibrational frequency.

Influence of Nanostructure on the Exciton Dynamics of Multichromophore Donor–Acceptor Block Copolymers

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

Xia, Jianlong; Busby, Erik; Sanders, Samuel N.

Here, we explore the synthesis and photophysics of nanostructured block copolymers that mimic light-harvesting complexes. We find that the combination of a polar and electron-rich boron dipyrromethene (BODIPY) block with a nonpolar electron-poor perylene diimide (PDI) block yields a polymer that self-assembles into ordered “nanoworms”. Numerical simulations are used to determine optimal compositions to achieve robust self-assembly. Photoluminescence spectroscopy is used to probe the rich exciton dynamics in these systems. Using controls, such as homopolymers and random copolymers, we analyze the mechanisms of the photoluminescence from these polymers. With this understanding it allows us to probe in detail the photophysicsmore » of the block copolymers, including the effects of their self-assembly into nanostructures on their excited-state properties. Similar to natural systems, ordered nanostructures result in properties that are starkly different than the properties of free polymers in solution, such as enhanced rates of electronic energy transfer and elimination of excitonic emission from disordered PDI trap states.« less

Influence of Nanostructure on the Exciton Dynamics of Multichromophore Donor–Acceptor Block Copolymers

DOE PAGES

Xia, Jianlong; Busby, Erik; Sanders, Samuel N.; ...

2017-03-27

Here, we explore the synthesis and photophysics of nanostructured block copolymers that mimic light-harvesting complexes. We find that the combination of a polar and electron-rich boron dipyrromethene (BODIPY) block with a nonpolar electron-poor perylene diimide (PDI) block yields a polymer that self-assembles into ordered “nanoworms”. Numerical simulations are used to determine optimal compositions to achieve robust self-assembly. Photoluminescence spectroscopy is used to probe the rich exciton dynamics in these systems. Using controls, such as homopolymers and random copolymers, we analyze the mechanisms of the photoluminescence from these polymers. With this understanding it allows us to probe in detail the photophysicsmore » of the block copolymers, including the effects of their self-assembly into nanostructures on their excited-state properties. Similar to natural systems, ordered nanostructures result in properties that are starkly different than the properties of free polymers in solution, such as enhanced rates of electronic energy transfer and elimination of excitonic emission from disordered PDI trap states.« less

Failure dynamics of the global risk network.

PubMed

Szymanski, Boleslaw K; Lin, Xin; Asztalos, Andrea; Sreenivasan, Sameet

2015-06-18

Risks threatening modern societies form an intricately interconnected network that often underlies crisis situations. Yet, little is known about how risk materializations in distinct domains influence each other. Here we present an approach in which expert assessments of likelihoods and influence of risks underlie a quantitative model of the global risk network dynamics. The modeled risks range from environmental to economic and technological, and include difficult to quantify risks, such as geo-political and social. Using the maximum likelihood estimation, we find the optimal model parameters and demonstrate that the model including network effects significantly outperforms the others, uncovering full value of the expert collected data. We analyze the model dynamics and study its resilience and stability. Our findings include such risk properties as contagion potential, persistence, roles in cascades of failures and the identity of risks most detrimental to system stability. The model provides quantitative means for measuring the adverse effects of risk interdependencies and the materialization of risks in the network.

Concept of dynamic memory in economics

NASA Astrophysics Data System (ADS)

Tarasova, Valentina V.; Tarasov, Vasily E.

2018-02-01

In this paper we discuss a concept of dynamic memory and an application of fractional calculus to describe the dynamic memory. The concept of memory is considered from the standpoint of economic models in the framework of continuous time approach based on fractional calculus. We also describe some general restrictions that can be imposed on the structure and properties of dynamic memory. These restrictions include the following three principles: (a) the principle of fading memory; (b) the principle of memory homogeneity on time (the principle of non-aging memory); (c) the principle of memory reversibility (the principle of memory recovery). Examples of different memory functions are suggested by using the fractional calculus. To illustrate an application of the concept of dynamic memory in economics we consider a generalization of the Harrod-Domar model, where the power-law memory is taken into account.

Seeing real-space dynamics of liquid water through inelastic x-ray scattering.

PubMed

Iwashita, Takuya; Wu, Bin; Chen, Wei-Ren; Tsutsui, Satoshi; Baron, Alfred Q R; Egami, Takeshi

2017-12-01

Water is ubiquitous on earth, but we know little about the real-space motion of molecules in liquid water. We demonstrate that high-resolution inelastic x-ray scattering measurement over a wide range of momentum and energy transfer makes it possible to probe real-space, real-time dynamics of water molecules through the so-called Van Hove function. Water molecules are found to be strongly correlated in space and time with coupling between the first and second nearest-neighbor molecules. The local dynamic correlation of molecules observed here is crucial to a fundamental understanding of the origin of the physical properties of water, including viscosity. The results also suggest that the quantum-mechanical nature of hydrogen bonds could influence its dynamics. The approach used here offers a powerful experimental method for investigating real-space dynamics of liquids.

Hybrid Differential Dynamic Programming with Stochastic Search

NASA Technical Reports Server (NTRS)

Aziz, Jonathan; Parker, Jeffrey; Englander, Jacob

2016-01-01

Differential dynamic programming (DDP) has been demonstrated as a viable approach to low-thrust trajectory optimization, namely with the recent success of NASAs Dawn mission. The Dawn trajectory was designed with the DDP-based Static Dynamic Optimal Control algorithm used in the Mystic software. Another recently developed method, Hybrid Differential Dynamic Programming (HDDP) is a variant of the standard DDP formulation that leverages both first-order and second-order state transition matrices in addition to nonlinear programming (NLP) techniques. Areas of improvement over standard DDP include constraint handling, convergence properties, continuous dynamics, and multi-phase capability. DDP is a gradient based method and will converge to a solution nearby an initial guess. In this study, monotonic basin hopping (MBH) is employed as a stochastic search method to overcome this limitation, by augmenting the HDDP algorithm for a wider search of the solution space.

Lorentz Invariance:. Present Experimental Status

NASA Astrophysics Data System (ADS)

Lämmerzahl, Claus

2006-02-01

Being one of the pillars of modern physics, Lorentz invariance has to be tested as precisely as possible. We review the present status of laboratory tests of Lorentz invariance. This includes the tests of properties of light propagation which are covered by the famous Michelson-Morley, Kennedy-Thorndike, and Ives-Stilwell experiments, as well as tests on dynamical properties of matter as, e.g., tests exploring the maximum velocity of massive particles or tests of the isotropy of quantum particles in Hughes-Drever experiments.

Analysis of terrestrial conditions and dynamics

NASA Technical Reports Server (NTRS)

Goward, S. N. (Principal Investigator)

1984-01-01

Land spectral reflectance properties for selected locations, including the Goddard Space Flight Center, the Wallops Flight Facility, a MLA test site in Cambridge, Maryland, and an acid test site in Burlington, Vermont, were measured. Methods to simulate the bidirectional reflectance properties of vegetated landscapes and a data base for spatial resolution were developed. North American vegetation patterns observed with the Advanced Very High Resolution Radiometer were assessed. Data and methods needed to model large-scale vegetation activity with remotely sensed observations and climate data were compiled.

Abstracts of papers presented at the Eleventh International Laser Radar Conference

NASA Technical Reports Server (NTRS)

1982-01-01

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

Cross-Linked Nanotube Materials with Variable Stiffness Tethers

NASA Technical Reports Server (NTRS)

Frankland, Sarah-Jane V.; Odegard, Gregory M.; Herzog, Matthew N.; Gates, Thomas S.; Fay, Catherine C.

2004-01-01

The constitutive properties of a cross-linked single-walled carbon nanotube material are predicted with a multi-scale model. The material is modeled as a transversely isotropic solid using concepts from equivalent-continuum modeling. The elastic constants are determined using molecular dynamics simulation. Some parameters of the molecular force field are determined specifically for the cross-linker from ab initio calculations. A demonstration of how the cross-linked nanotubes may affect the properties of a nanotube/polyimide composite is included using a micromechanical analysis.

New developments of the CARTE thermochemical code: A two-phase equation of state for nanocarbons

NASA Astrophysics Data System (ADS)

Dubois, Vincent; Pineau, Nicolas

2016-01-01

We developed a new equation of state (EOS) for nanocarbons in the thermodynamic range of high explosives detonation products (up to 50 GPa and 4000 K). This EOS was fitted to an extensive database of thermodynamic properties computed by molecular dynamics simulations of nanodiamonds and nano-onions with the LCBOPII potential. We reproduced the detonation properties of a variety of high explosives with the CARTE thermochemical code, including carbon-poor and carbon-rich explosives, with excellent accuracy.

Functional mechanism of C-terminal tail in the enzymatic role of porcine testicular carbonyl reductase: a combined experiment and molecular dynamics simulation study of the C-terminal tail in the enzymatic role of PTCR.

PubMed

Son, Minky; Bang, Woo Young; Park, Chanin; Lee, Yuno; Kwon, Seul Gi; Kim, Sam Woong; Kim, Chul Wook; Lee, Keun Woo

2014-01-01

Porcine testicular carbonyl reductase, PTCR which is one of the short chain dehydrogenases/reductases (SDR) superfamily catalyzes the NADPH-dependent reduction of carbonyl compounds including steroids and prostaglandins. Previously we reported C-terminal tail of PTCR was deleted due to a nonsynonymous single nucleotide variation (nsSNV). Here we identified from kinetic studies that the enzymatic properties for 5α-dihydrotestosterone (5α-DHT) were different between wild-type and C-terminal-deleted PTCRs. Compared to wild-type PTCR, C-terminal-deleted PTCR has much higher reduction rate. To investigate structural difference between wild-type and C-terminal-deleted PTCRs upon 5α-DHT binding, we performed molecular dynamics simulations for two complexes. Using trajectories, molecular interactions including hydrogen bonding patterns, distance between 5α-DHT and catalytic Tyr193, and interaction energies are analyzed and compared. During the MD simulation time, the dynamic behavior of C-terminal tail in wild-type PTCR is also examined using essential dynamics analysis. The results of our simulations reveal that the binding conformation of 5α-DHT in C-terminal-deleted PTCR is more favorable for reduction reaction in PTCR, which shows strong agreement with kinetic data. These structural findings provide valuable information to understand substrate specificity of PTCR and further kinetic properties of enzymes belonging to the SDR superfamily.

Test stand for gas-discharge chamber of TEA CO2 lasers with pulse-periodical energy supply

NASA Astrophysics Data System (ADS)

Shorin, Vladimyr P.; Bystrov, N. D.; Zhuravlyov, O. A.; Nekrasov, V. V.

1997-05-01

Test stand for function optimization (incomposition of gas- dynamic circuit (GDC) of operating characteristics of full- size discharge chamber of flowing TEA carbon-dioxide lasers (power up to 100 kW) was created in Samara State Aerospace University (former Kuibyshev Aviation Institute). Test stand includes an inside-type GDC, low inductive generators of voltage pulses of preionization and main discharges, two-flow rate system of gas supply and noise immunity diagnostic system. Module construction of units of GDC, power supplies of preionization and main discharges allows to change configuration of stand's systems for providing given properties of gas flow and its energy supply. This test stand can also be used in servicing of laser system. The diagnostic system of this stand allows us to analyze energy properties of discharge by means of oscillographic measurements of voltage and current with following processing of discharges' volt- ampere characteristics by means of a computer; rate of non- stationary gas-dynamic disturbances in discharge gap of discharge chamber was measured by means of pulse holographic system (UlG-1M) with data processing of schliren- and interferogram (density fluctuation sensitivity approximately 10-2) and sensor measurement system of gas-dynamic shock and acoustics process with resonance frequency exceeding 100 kHz. Research results of process of plasma plate wave and channel structures interaction with mediums, including actuation non-stationary gas-dynamic flows, cavitation erosion of preionization electrodes' dielectric substructure, ancillary heating of channels by main volumetric discharge are presented as well.

Functional Mechanism of C-Terminal Tail in the Enzymatic Role of Porcine Testicular Carbonyl Reductase: A Combined Experiment and Molecular Dynamics Simulation Study of the C-Terminal Tail in the Enzymatic Role of PTCR

PubMed Central

Park, Chanin; Lee, Yuno; Kwon, Seul Gi; Kim, Sam Woong; Kim, Chul Wook; Lee, Keun Woo

2014-01-01

Porcine testicular carbonyl reductase, PTCR which is one of the short chain dehydrogenases/reductases (SDR) superfamily catalyzes the NADPH-dependent reduction of carbonyl compounds including steroids and prostaglandins. Previously we reported C- terminal tail of PTCR was deleted due to a nonsynonymous single nucleotide variation (nsSNV). Here we identified from kinetic studies that the enzymatic properties for 5α-dihydrotestosterone (5α-DHT) were different between wild-type and C-terminal-deleted PTCRs. Compared to wild-type PTCR, C-terminal-deleted PTCR has much higher reduction rate. To investigate structural difference between wild-type and C-terminal-deleted PTCRs upon 5α-DHT binding, we performed molecular dynamics simulations for two complexes. Using trajectories, molecular interactions including hydrogen bonding patterns, distance between 5α-DHT and catalytic Tyr193, and interaction energies are analyzed and compared. During the MD simulation time, the dynamic behavior of C-terminal tail in wild-type PTCR is also examined using essential dynamics analysis. The results of our simulations reveal that the binding conformation of 5α-DHT in C-terminal-deleted PTCR is more favorable for reduction reaction in PTCR, which shows strong agreement with kinetic data. These structural findings provide valuable information to understand substrate specificity of PTCR and further kinetic properties of enzymes belonging to the SDR superfamily. PMID:24646606

DayCent model simulations for estimating soil carbon dynamics and greenhouse gas fluxes from agricultural production systems

USDA-ARS?s Scientific Manuscript database

DayCent is a biogeochemical model of intermediate complexity used to simulate carbon, nutrient, and greenhouse gas fluxes for crop, grassland, forest, and savanna ecosystems. Model inputs include: soil texture and hydraulic properties, current and historical land use, vegetation cover, daily maximum...

Transmembrane domain-dependent protein-protein interactions participate in the localization of GPAT enzymes to ER subdomains

USDA-ARS?s Scientific Manuscript database

The endoplasmic reticulum (ER) is a dynamic network that consists of numerous regions or subdomains with discrete morphological features and functional properties, including those involved in protein and oil-body formation, anterograde transport of secretory proteins, the exchange of macromolecules ...

Middle Atmosphere Program. Handbook for MAP, Volume 10

NASA Technical Reports Server (NTRS)

Taubenheim, J. (Editor)

1984-01-01

The contributions of ground based investigations to the study of middle atmospheric phenomena are addressed. General topics include diagnostics of the middle atmosphere from D region properties, winter anomaly, seasonal variations and disturbances, dynamics and theoretical models, ground based tracking of winds and waves, lower thermosphere phenomena, and solar-terrestrial influences.

Human Nav1.8: enhanced persistent and ramp currents contribute to distinct firing properties of human DRG neurons

PubMed Central

Han, Chongyang; Estacion, Mark; Huang, Jianying; Vasylyev, Dymtro; Zhao, Peng; Dib-Hajj, Sulayman D.

2015-01-01

Although species-specific differences in ion channel properties are well-documented, little has been known about the properties of the human Nav1.8 channel, an important contributor to pain signaling. Here we show, using techniques that include voltage clamp, current clamp, and dynamic clamp in dorsal root ganglion (DRG) neurons, that human Nav1.8 channels display slower inactivation kinetics and produce larger persistent current and ramp current than previously reported in other species. DRG neurons expressing human Nav1.8 channels unexpectedly produce significantly longer-lasting action potentials, including action potentials with half-widths in some cells >10 ms, and increased firing frequency compared with the narrower and usually single action potentials generated by DRG neurons expressing rat Nav1.8 channels. We also show that native human DRG neurons recapitulate these properties of Nav1.8 current and the long-lasting action potentials. Together, our results demonstrate strikingly distinct properties of human Nav1.8, which contribute to the firing properties of human DRG neurons. PMID:25787950

Human Na(v)1.8: enhanced persistent and ramp currents contribute to distinct firing properties of human DRG neurons.

PubMed

Han, Chongyang; Estacion, Mark; Huang, Jianying; Vasylyev, Dymtro; Zhao, Peng; Dib-Hajj, Sulayman D; Waxman, Stephen G

2015-05-01

Although species-specific differences in ion channel properties are well-documented, little has been known about the properties of the human Nav1.8 channel, an important contributor to pain signaling. Here we show, using techniques that include voltage clamp, current clamp, and dynamic clamp in dorsal root ganglion (DRG) neurons, that human Na(v)1.8 channels display slower inactivation kinetics and produce larger persistent current and ramp current than previously reported in other species. DRG neurons expressing human Na(v)1.8 channels unexpectedly produce significantly longer-lasting action potentials, including action potentials with half-widths in some cells >10 ms, and increased firing frequency compared with the narrower and usually single action potentials generated by DRG neurons expressing rat Na(v)1.8 channels. We also show that native human DRG neurons recapitulate these properties of Na(v)1.8 current and the long-lasting action potentials. Together, our results demonstrate strikingly distinct properties of human Na(v)1.8, which contribute to the firing properties of human DRG neurons.

Genome organization in the nucleus: From dynamic measurements to a functional model.

PubMed

Vivante, Anat; Brozgol, Eugene; Bronshtein, Irena; Garini, Yuval

2017-07-01

A biological system is by definition a dynamic environment encompassing kinetic processes that occur at different length scales and time ranges. To explore this type of system, spatial information needs to be acquired at different time scales. This means overcoming significant hurdles, including the need for stable and precise labeling of the required probes and the use of state of the art optical methods. However, to interpret the acquired data, biophysical models that can account for these biological mechanisms need to be developed. The structure and function of a biological system are closely related to its dynamic properties, thus further emphasizing the importance of identifying the rules governing the dynamics that cannot be directly deduced from information on the structure itself. In eukaryotic cells, tens of thousands of genes are packed in the small volume of the nucleus. The genome itself is organized in chromosomes that occupy specific volumes referred to as chromosome territories. This organization is preserved throughout the cell cycle, even though there are no sub-compartments in the nucleus itself. This organization, which is still not fully understood, is crucial for a large number of cellular functions such as gene regulation, DNA breakage repair and error-free cell division. Various techniques are in use today, including imaging, live cell imaging and molecular methods such as chromosome conformation capture (3C) methods to better understand these mechanisms. Live cell imaging methods are becoming well established. These include methods such as Single Particle Tracking (SPT), Continuous Photobleaching (CP), Fluorescence Recovery After Photobleaching (FRAP) and Fluorescence Correlation Spectroscopy (FCS) that are currently used for studying proteins, RNA, DNA, gene loci and nuclear bodies. They provide crucial information on its mobility, reorganization, interactions and binding properties. Here we describe how these dynamic methods can be used to gather information on genome organization, its stabilization mechanisms and the proteins that take part in it. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Recurrence quantity analysis based on matrix eigenvalues

NASA Astrophysics Data System (ADS)

Yang, Pengbo; Shang, Pengjian

2018-06-01

Recurrence plots is a powerful tool for visualization and analysis of dynamical systems. Recurrence quantification analysis (RQA), based on point density and diagonal and vertical line structures in the recurrence plots, is considered to be alternative measures to quantify the complexity of dynamical systems. In this paper, we present a new measure based on recurrence matrix to quantify the dynamical properties of a given system. Matrix eigenvalues can reflect the basic characteristics of the complex systems, so we show the properties of the system by exploring the eigenvalues of the recurrence matrix. Considering that Shannon entropy has been defined as a complexity measure, we propose the definition of entropy of matrix eigenvalues (EOME) as a new RQA measure. We confirm that EOME can be used as a metric to quantify the behavior changes of the system. As a given dynamical system changes from a non-chaotic to a chaotic regime, the EOME will increase as well. The bigger EOME values imply higher complexity and lower predictability. We also study the effect of some factors on EOME,including data length, recurrence threshold, the embedding dimension, and additional noise. Finally, we demonstrate an application in physiology. The advantage of this measure lies in a high sensitivity and simple computation.

3D Realistic Radiative Hydrodynamic Modeling of a Moderate-Mass Star: Effects of Rotation

NASA Astrophysics Data System (ADS)

Kitiashvili, Irina; Kosovichev, Alexander G.; Mansour, Nagi N.; Wray, Alan A.

2018-01-01

Recent progress in stellar observations opens new perspectives in understanding stellar evolution and structure. However, complex interactions in the turbulent radiating plasma together with effects of magnetic fields and rotation make inferences of stellar properties uncertain. The standard 1D mixing-length-based evolutionary models are not able to capture many physical processes of stellar interior dynamics, but they provide an initial approximation of the stellar structure that can be used to initialize 3D time-dependent radiative hydrodynamics simulations, based on first physical principles, that take into account the effects of turbulence, radiation, and others. In this presentation we will show simulation results from a 3D realistic modeling of an F-type main-sequence star with mass 1.47 Msun, in which the computational domain includes the upper layers of the radiation zone, the entire convection zone, and the photosphere. The simulation results provide new insight into the formation and properties of the convective overshoot region, the dynamics of the near-surface, highly turbulent layer, the structure and dynamics of granulation, and the excitation of acoustic and gravity oscillations. We will discuss the thermodynamic structure, oscillations, and effects of rotation on the dynamics of the star across these layers.

General dynamical properties of cosmological models with nonminimal kinetic coupling

NASA Astrophysics Data System (ADS)

Matsumoto, Jiro; Sushkov, Sergey V.

2018-01-01

We consider cosmological dynamics in the theory of gravity with the scalar field possessing the nonminimal kinetic coupling to curvature given as η Gμνphi,μphi,ν, where η is an arbitrary coupling parameter, and the scalar potential V(phi) which assumed to be as general as possible. With an appropriate dimensionless parametrization we represent the field equations as an autonomous dynamical system which contains ultimately only one arbitrary function χ (x)= 8 π | η | V(x/√8 π) with x=√8 πphi. Then, assuming the rather general properties of χ(x), we analyze stationary points and their stability, as well as all possible asymptotical regimes of the dynamical system. It has been shown that for a broad class of χ(x) there exist attractors representing three accelerated regimes of the Universe evolution, including de Sitter expansion (or late-time inflation), the Little Rip scenario, and the Big Rip scenario. As the specific examples, we consider a power-law potential V(phi)=M4(phi/phi0)σ, Higgs-like potential V(phi)=λ/4(phi2‑phi02)2, and exponential potential V(phi)=M4 e‑phi/phi0.

Automated adaptive inference of phenomenological dynamical models

NASA Astrophysics Data System (ADS)

Daniels, Bryan

Understanding the dynamics of biochemical systems can seem impossibly complicated at the microscopic level: detailed properties of every molecular species, including those that have not yet been discovered, could be important for producing macroscopic behavior. The profusion of data in this area has raised the hope that microscopic dynamics might be recovered in an automated search over possible models, yet the combinatorial growth of this space has limited these techniques to systems that contain only a few interacting species. We take a different approach inspired by coarse-grained, phenomenological models in physics. Akin to a Taylor series producing Hooke's Law, forgoing microscopic accuracy allows us to constrain the search over dynamical models to a single dimension. This makes it feasible to infer dynamics with very limited data, including cases in which important dynamical variables are unobserved. We name our method Sir Isaac after its ability to infer the dynamical structure of the law of gravitation given simulated planetary motion data. Applying the method to output from a microscopically complicated but macroscopically simple biological signaling model, it is able to adapt the level of detail to the amount of available data. Finally, using nematode behavioral time series data, the method discovers an effective switch between behavioral attractors after the application of a painful stimulus.

Dynamic properties of hydrogels and fiber-reinforced hydrogels.

PubMed

Martin, Nicholas; Youssef, George

2018-06-07

Hydrophilic polymers, or hydrogels, are used for a wide variety of biomedical applications, due to their inherent ability to withhold a high-water content. In recent years, a large effort has been focused on tailoring the mechanical properties of these hydrogels to become more appropriate materials for use as anatomical and physiological structural supports. A few of these such methods include using diverse types of polymers, both natural and synthetic, varying the type of molecular cross-linking, as well as combining these efforts to form interpenetrating polymer network hydrogels. While multiple research groups have characterized these various hydrogels under quasi-static conditions, their dynamic properties, representative of native physiological loading scenarios, have been scarcely reported. In this study, an E-glass fiber reinforced family of alginate/PAAm hydrogels cross-linked by both divalent and trivalent cations are fabricated and investigated. The effect of the reinforcement phase on the dynamic and hydration behaviors is then explicated. Additionally, a micromechanics framework for short cylindrical chopped fibers is utilized to discern the contribution of the matrix and fiber constituents on the hydrogel composite. The addition of E-glass fibers resulted in the storage modulus exhibiting a ~50%, 5%, and ~120%, increase with a mere addition of 2 wt% of the reinforcing fibers to Na-, Sr-, and Al-alginate/PAAm, respectively. In studying the cross-linking effect of various divalent (Ba, Ca, Sr) and trivalent (Al, Fe) cations, it was noteworthy that the hydrogels were found to be effective in dissipating energy while resisting mechanical deformation when they are cross-linked with higher molecular weight elements, regardless of valency. This report on the dynamic properties of these hydrogels will help to improve their optimization for future use in biomedical load-bearing applications. Copyright © 2018 Elsevier Ltd. All rights reserved.

Steric contribution of macromolecular crowding to the time and activation energy for preprotein translocation across the endoplasmic reticulum membrane

NASA Astrophysics Data System (ADS)

Vélez Pérez, José Antonio; Guzmán, Orlando; Navarro-García, Fernando

2013-07-01

Protein translocation from the cytosol to the endoplasmic reticulum (ER) or vice versa, an essential process for cell function, includes the transport of preproteins destined to become secretory, luminal, or integral membrane proteins (translocation) or misfolded proteins returned to the cytoplasm to be degraded (retrotranslocation). An important aspect in this process that has not been fully studied is the molecular crowding at both sides of the ER membrane. By using models of polymers crossing a membrane through a pore, in an environment crowded by either static or dynamic spherical agents, we computed the following transport properties: the free energy, the activation energy, the force, and the transport times for translocation and retrotranslocation. Using experimental protein crowding data for the cytoplasm and ER sides, we showed that dynamic crowding, which resembles biological environments where proteins are translocated or retrotranslocated, increases markedly all the physical properties of translocation and retrotranslocation as compared with translocation in a diluted system. By contrast, transport properties in static crowded systems were similar to those in diluted conditions. In the dynamic regime, the effects of crowding were more notorious in the transport times, leading to a huge difference for large chains. We indicate that this difference is the result of the synergy between the free energy and the diffusivity of the translocating chain. That synergy leads to translocation rates similar to experimental measures in diluted systems, which indicates that the effects of crowding can be measured. Our data also indicate that effects of crowding cannot be neglected when studying translocation because protein dynamic crowding has a relevant steric contribution, which changes the properties of translocation.

Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics.

PubMed

Zhou, Tingting; Zybin, Sergey V; Goddard, William A; Cheng, Tao; Naserifar, Saber; Jaramillo-Botero, Andres; Huang, Fenglei

2018-02-07

The development of new energetic materials (EMs) with improved detonation performance but low sensitivity and environmental impact is of considerable importance for applications in civilian and military fields. Often new designs are difficult to synthesize so predictions of performance in advance is most valuable. Examples include MTO (2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide) and MTO3N (2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide) suggested by Klapötke as candidate EMs but not yet successfully synthesized. We propose and apply to these materials a new approach, RxMD(cQM), in which ReaxFF Reactive Molecular Dynamics (RxMD) is first used to predict the reaction products and thermochemical properties at the Chapman Jouguet (CJ) state for which the system is fully reacted and at chemical equilibrium. Quantum mechanics dynamics (QMD) is then applied to refine the pressure of the ReaxFF predicted CJ state to predict a more accurate final CJ point, leading to a very practical calculation that includes accurate long range vdW interactions needed for accurate pressure. For MTO, this RxMD(cQM) method predicts a detonation pressure of P CJ = 40.5 GPa and a detonation velocity of D CJ = 8.8 km s -1 , while for MTO3N it predicts P CJ = 39.9 GPa and D CJ = 8.4 km s -1 , making them comparable to HMX (P CJ = 39.5 GPa, D CJ = 9.1 km s -1 ) and worth synthesizing. This first-principles-based RxMD(cQM) methodology provides an excellent compromise between computational cost and accuracy including the formation of clusters that burn too slowly, providing a practical mean of assessing detonation performances for novel candidate EMs. This RxMD(cQM) method that links first principles atomistic molecular dynamics simulations with macroscopic properties to promote in silico design of new EMs should also be of general applicability to materials synthesis and processing.

A comparative study on dynamic stiffness in typical finite element model and multi-body model of C6-C7 cervical spine segment.

PubMed

Wang, Yawei; Wang, Lizhen; Du, Chengfei; Mo, Zhongjun; Fan, Yubo

2016-06-01

In contrast to numerous researches on static or quasi-static stiffness of cervical spine segments, very few investigations on their dynamic stiffness were published. Currently, scale factors and estimated coefficients were usually used in multi-body models for including viscoelastic properties and damping effects, meanwhile viscoelastic properties of some tissues were unavailable for establishing finite element models. Because dynamic stiffness of cervical spine segments in these models were difficult to validate because of lacking in experimental data, we tried to gain some insights on current modeling methods through studying dynamic stiffness differences between these models. A finite element model and a multi-body model of C6-C7 segment were developed through using available material data and typical modeling technologies. These two models were validated with quasi-static response data of the C6-C7 cervical spine segment. Dynamic stiffness differences were investigated through controlling motions of C6 vertebrae at different rates and then comparing their reaction forces or moments. Validation results showed that both the finite element model and the multi-body model could generate reasonable responses under quasi-static loads, but the finite element segment model exhibited more nonlinear characters. Dynamic response investigations indicated that dynamic stiffness of this finite element model might be underestimated because of the absence of dynamic stiffen effect and damping effects of annulus fibrous, while representation of these effects also need to be improved in current multi-body model. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

Molecular modeling of polycarbonate materials: Glass transition and mechanical properties

NASA Astrophysics Data System (ADS)

Palczynski, Karol; Wilke, Andreas; Paeschke, Manfred; Dzubiella, Joachim

2017-09-01

Linking the experimentally accessible macroscopic properties of thermoplastic polymers to their microscopic static and dynamic properties is a key requirement for targeted material design. Classical molecular dynamics simulations enable us to study the structural and dynamic behavior of molecules on microscopic scales, and statistical physics provides a framework for relating these properties to the macroscopic properties. We take a first step toward creating an automated workflow for the theoretical prediction of thermoplastic material properties by developing an expeditious method for parameterizing a simple yet surprisingly powerful coarse-grained bisphenol-A polycarbonate model which goes beyond previous coarse-grained models and successfully reproduces the thermal expansion behavior, the glass transition temperature as a function of the molecular weight, and several elastic properties.

Chemodiversity and molecular plasticity: recognition processes as explored by property spaces.

PubMed

Vistoli, Giulio; Pedretti, Alessandro; Testa, Bernard

2011-06-01

In the last few years, a need to account for molecular flexibility in drug-design methodologies has emerged, even if the dynamic behavior of molecular properties is seldom made explicit. For a flexible molecule, it is indeed possible to compute different values for a given conformation-dependent property and the ensemble of such values defines a property space that can be used to describe its molecular variability; a most representative case is the lipophilicity space. In this review, a number of applications of lipophilicity space and other property spaces are presented, showing that this concept can be fruitfully exploited: to investigate the constraints exerted by media of different levels of structural organization, to examine processes of molecular recognition and binding at an atomic level, to derive informative descriptors to be included in quantitative structure--activity relationships and to analyze protein simulations extracting the relevant information. Much molecular information is neglected in the descriptors used by medicinal chemists, while the concept of property space can fill this gap by accounting for the often-disregarded dynamic behavior of both small ligands and biomacromolecules. Property space also introduces some innovative concepts such as molecular sensitivity and plasticity, which appear best suited to explore the ability of a molecule to adapt itself to the environment variously modulating its property and conformational profiles. Globally, such concepts can enhance our understanding of biological phenomena providing fruitful descriptors in drug-design and pharmaceutical sciences.

Dynamic properties of interfaces in soft matter: Experiments and theory

NASA Astrophysics Data System (ADS)

Sagis, Leonard M. C.

2011-10-01

The dynamic properties of interfaces often play a crucial role in the macroscopic dynamics of multiphase soft condensed matter systems. These properties affect the dynamics of emulsions, of dispersions of vesicles, of biological fluids, of coatings, of free surface flows, of immiscible polymer blends, and of many other complex systems. The study of interfacial dynamic properties, surface rheology, is therefore a relevant discipline for many branches of physics, chemistry, engineering, and life sciences. In the past three to four decades a vast amount of literature has been produced dealing with the rheological properties of interfaces stabilized by low molecular weight surfactants, proteins, (bio)polymers, lipids, colloidal particles, and various mixtures of these surface active components. In this paper recent experiments are reviewed in the field of surface rheology, with particular emphasis on the models used to analyze surface rheological data. Most of the models currently used are straightforward generalizations of models developed for the analysis of rheological data of bulk phases. In general the limits on the validity of these generalizations are not discussed. Not much use is being made of recent advances in nonequilibrium thermodynamic formalisms for multiphase systems, to construct admissible models for the stress-deformation behavior of interfaces. These formalisms are ideally suited to construct thermodynamically admissible constitutive equations for rheological behavior that include the often relevant couplings to other fluxes in the interface (heat and mass), and couplings to the transfer of mass from the bulk phase to the interface. In this review recent advances in the application of classical irreversible thermodynamics, extended irreversible thermodynamics, rational thermodynamics, extended rational thermodynamics, and the general equation for the nonequilibrium reversible-irreversible coupling formalism to multiphase systems are also discussed, and shown how these formalisms can be used to generate a wide range of thermodynamically admissible constitutive models for the surface stress tensor. Some of the generalizations currently in use are shown to have only limited validity. The aim of this review is to stimulate new developments in the fields of experimental surface rheology and constitutive modeling of multiphase systems using nonequilibrium thermodynamic formalisms and to promote a closer integration of these disciplines.

Local Viscoelastic Properties of Live Cells Investigated Using Dynamic and Quasi-Static Atomic Force Microscopy Methods

PubMed Central

Cartagena, Alexander; Raman, Arvind

2014-01-01

The measurement of viscoelasticity of cells in physiological environments with high spatio-temporal resolution is a key goal in cell mechanobiology. Traditionally only the elastic properties have been measured from quasi-static force-distance curves using the atomic force microscope (AFM). Recently, dynamic AFM-based methods have been proposed to map the local in vitro viscoelastic properties of living cells with nanoscale resolution. However, the differences in viscoelastic properties estimated from such dynamic and traditional quasi-static techniques are poorly understood. In this work we quantitatively reconstruct the local force and dissipation gradients (viscoelasticity) on live fibroblast cells in buffer solutions using Lorentz force excited cantilevers and present a careful comparison between mechanical properties (local stiffness and damping) extracted using dynamic and quasi-static force spectroscopy methods. The results highlight the dependence of measured viscoelastic properties on both the frequency at which the chosen technique operates as well as the interactions with subcellular components beyond certain indentation depth, both of which are responsible for differences between the viscoelasticity property maps acquired using the dynamic AFM method against the quasi-static measurements. PMID:24606928

Dynamic Tensile Properties of Iron and Steels for a Wide Range of Strain Rates and Strain

NASA Astrophysics Data System (ADS)

Kojima, Nobusato; Hayashi, Hiroyuki; Yamamoto, Terumi; Mimura, Koji; Tanimura, Shinji

The tensile stress-strain curves of iron and a variety of steels, covering a wide range of strength level, over a wide strain rate range on the order of 10-3 ~ 103 s-1, were obtained systematically by using the Sensing Block Type High Speed Material Testing System (SBTS, Saginomiya). Through intensive analysis of these results, the strain rate sensitivity of the flow stress for the large strain region, including the viscous term at high strain rates, the true fracture strength and the true fracture strain were cleared for the material group of the ferrous metals. These systematical data may be useful to develop a practical constitutive model for computer codes, including a fracture criterion for simulations of the dynamic behavior in crash worthiness studies and of work-pieces subjected to dynamic plastic working for a wide strain rate range.

Dynamic Time Multiplexing Fabrication of Holographic Polymer Dispersed Liquid Crystals for Increased Wavelength Sensitivity

NASA Technical Reports Server (NTRS)

Fontecchio, Adam K. (Inventor); Rai, Kashma (Inventor)

2017-01-01

Described herein is a new holographic polymer dispersed liquid crystal (HPDLC) medium with broadband reflective properties, and a new technique for fabrication of broadband HPDLC mediums. The new technique involves dynamic variation of the holography setup during HPDLC formation, enabling the broadening of the HPDLC medium's wavelength response. Dynamic variation of the holography setup may include the rotation and/or translation of one or more motorized stages, allowing for time and spatial, or angular, multiplexing through variation of the incident angles of one or more laser beams on a pre-polymer mixture during manufacture. An HPDLC medium manufactured using these techniques exhibits improved optical response by reflecting a broadband spectrum of wavelengths. A new broadband holographic polymer dispersed liquid crystal thin film polymeric mirror stack with electrically-switchable beam steering capability is disclosed. XXXX Described herein is a new holographic polymer dispersed liquid crystal (HPDLC) medium with broadband reflective properties, and a new technique for fabrication of broadband 10 HPDLC mediums. The new technique involves dynamic variation of the holography setup during HPDLC formation, enabling the broadening of the HPDLC medium's wavelength response. Dynamic variation of the holography setup may include the rotation and/or translation of one or more 15 motorized stages, allowing for time and spatial, or angular, multiplexing through variation of the incident angles of one or more laser beams on a pre-polymer mixture during manufacture. An HPDLC medium manufactured using these techniques exhibits improved optical response by reflecting 20 a broadband spectrum of wavelengths. A new broadband holographic polymer dispersed liquid crystal thin film polymeric mirror stack with electrically switchable beam steering capability is disclosed.

Symmetry breaking, mixing, instability, and low-frequency variability in a minimal Lorenz-like system.

PubMed

Lucarini, Valerio; Fraedrich, Klaus

2009-08-01

Starting from the classical Saltzman two-dimensional convection equations, we derive via a severe spectral truncation a minimal 10 ODE system which includes the thermal effect of viscous dissipation. Neglecting this process leads to a dynamical system which includes a decoupled generalized Lorenz system. The consideration of this process breaks an important symmetry and couples the dynamics of fast and slow variables, with the ensuing modifications to the structural properties of the attractor and of the spectral features. When the relevant nondimensional number (Eckert number Ec) is different from zero, an additional time scale of O(Ec(-1)) is introduced in the system, as shown with standard multiscale analysis and made clear by several numerical evidences. Moreover, the system is ergodic and hyperbolic, the slow variables feature long-term memory with 1/f(3/2) power spectra, and the fast variables feature amplitude modulation. Increasing the strength of the thermal-viscous feedback has a stabilizing effect, as both the metric entropy and the Kaplan-Yorke attractor dimension decrease monotonically with Ec. The analyzed system features very rich dynamics: it overcomes some of the limitations of the Lorenz system and might have prototypical value in relevant processes in complex systems dynamics, such as the interaction between slow and fast variables, the presence of long-term memory, and the associated extreme value statistics. This analysis shows how neglecting the coupling of slow and fast variables only on the basis of scale analysis can be catastrophic. In fact, this leads to spurious invariances that affect essential dynamical properties (ergodicity, hyperbolicity) and that cause the model losing ability in describing intrinsically multiscale processes.

Understanding the Effect of Gas Dynamics in Plasma Gun Performance for Simulating Fusion Wall Response to Disruption Events

NASA Astrophysics Data System (ADS)

Riedel, Will; Underwood, Thomas; Righetti, Fabio; Cappelli, Mark

2017-10-01

In this work, the suitability of a pulsed coaxial plasma accelerator to simulate the interaction of edge-localized modes with plasma first wall materials is investigated. Experimental measurements derived from a suite of diagnostics are presented that focus on both the properties of the plasma flow and the manner in which such jets couple with material interfaces. Specific emphasis is placed on quantifying the variation in these properties using tungsten tokens exposed to the plasma plume as the gun volume is progressively filled with more neutral gas. These results are mapped to the operational dynamics of the gun via a time-resolved Schlieren cinematic visualization of the density gradient within the flow. Resulting videos indicate the existence of two distinct modes with vastly different characteristic timescales, spatial evolution, and plasma properties. Time resolved quantification of the associated plasma heat flux for both modes, including a range spanning 150 MW m-2 - 10 GW m-2, is presented using both a fast thermocouple gauge and an IR camera. Both diagnostics in conjunction with a heat transfer model provide an accurate description of the energy transfer dynamics and operational characteristics of plasma guns. This work is supported by the U.S. Department of Energy Stewardship Science Academic Program.

Correlations among the properties of galaxies found in a blind HI survey, which also have SDSS optical data

NASA Astrophysics Data System (ADS)

Garcia-Appadoo, D. A.; West, A. A.; Dalcanton, J. J.; Cortese, L.; Disney, M. J.

2009-03-01

We have used the Parkes Multibeam system and the Sloan Digital Sky Survey to assemble a sample of 195 galaxies selected originally from their HI signature to avoid biases against unevolved or low surface brightness objects. For each source nine intrinsic properties are measured homogeneously, as well as inclination and an optical spectrum. The sample, which should be almost entirely free of either misidentification or confusion, includes a wide diversity of galaxies ranging from inchoate, low surface brightness dwarfs to giant spirals. Despite this diversity there are five clear correlations among their properties. They include a common dynamical mass-to-light ratio within their optical radii, a correlation between surface brightness and luminosity and a common HI surface density. Such correlation should provide strong constrains on models of galaxy formation and evolution.

Free energy landscape theory of glass transition

NASA Astrophysics Data System (ADS)

Odagaki, Takashi

2010-03-01

I first present a free energy landscape (FEL) description of statistical mechanics, which is an exact reformulation of statistical mechanics and can be applied to non-equilibrium systems. Then, I discuss thermodynamic and dynamic properties of the vitrification process on the basis of the FEL formalism. I show that thermodynamic and dynamic anomalies at the glass transition, including the cooling rate dependence, can be understood in a unified manner which has not been achieved by any other theories of the glass transition. Namely, I show that the vitrification is a transition from annealed to quenched averages in the FEL and that the fast beta, the JG and the slow alpha relaxations are attributed to stochastic dynamics within a basin of FEL, jumping motion among locally connected basins and diffusive dynamics over barriers of the FEL.

Induced fission of Pu 240 within a real-time microscopic framework

DOE PAGES

Bulgac, Aurel; Magierski, Piotr; Roche, Kenneth J.; ...

2016-03-25

Here, we describe the fissioning dynamics of 240Pu from a configuration in the proximity of the outer fission barrier to full scission and the formation of the fragments within an implementation of density functional theory extended to superfluid systems and real-time dynamics. The fission fragments emerge with properties similar to those determined experimentally, while the fission dynamics appears to be quite complex, with many excited shape and pairing modes. The evolution is found to be much slower than previously expected, and the ultimate role of the collective inertia is found to be negligible in this fully nonadiabatic treatment of nuclearmore » dynamics, where all collective degrees of freedom (CDOF) are included (unlike adiabatic treatments with a small number of CDOF).« less

MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

NASA Astrophysics Data System (ADS)

Niu, Yingli; Li, Wenqiang; Peng, Qian; Geng, Hua; Yi, Yuanping; Wang, Linjun; Nan, Guangjun; Wang, Dong; Shuai, Zhigang

2018-04-01

MOlecular MAterials Property Prediction Package (MOMAP) is a software toolkit for molecular materials property prediction. It focuses on luminescent properties and charge mobility properties. This article contains a brief descriptive introduction of key features, theoretical models and algorithms of the software, together with examples that illustrate the performance. First, we present the theoretical models and algorithms for molecular luminescent properties calculation, which includes the excited-state radiative/non-radiative decay rate constant and the optical spectra. Then, a multi-scale simulation approach and its algorithm for the molecular charge mobility are described. This approach is based on hopping model and combines with Kinetic Monte Carlo and molecular dynamics simulations, and it is especially applicable for describing a large category of organic semiconductors, whose inter-molecular electronic coupling is much smaller than intra-molecular charge reorganisation energy.

Dynamic Properties of Human Tympanic Membrane Based on Frequency-Temperature Superposition

PubMed Central

Zhang, Xiangming; Gan, Rong Z.

2012-01-01

The human tympanic membrane (TM) transfers sound in the ear canal into the mechanical vibration of the ossicles in the middle ear. The dynamic properties of TM directly affect the middle ear transfer function. The static or quasi-static mechanical properties of TM were reported in the literature, but the dynamic properties of TM over the auditory frequency range are very limited. In this paper, a new method was developed to measure the dynamic properties of human TM using the Dynamic-Mechanical Analyzer (DMA). The test was conducted at the frequency range of 1 to 40 Hz at three different temperatures: 5°, 25° and 37°C. The frequency-temperature superposition was applied to extend the testing frequency range to a much higher level (at least 3800 Hz). The generalized linear solid model was employed to describe the constitutive relation of the TM. The storage modulus E’ and the loss modulus E” were obtained from 11 specimens. The mean storage modulus was 15.1 MPa at 1 Hz and 27.6 MPa at 3800 Hz. The mean loss modulus was 0.28 MPa at 1 Hz and 4.1 MPa at 3800 Hz. The results show that the frequency-temperature superposition is a feasible approach to study the dynamic properties of the ear soft tissues. The dynamic properties of human TM obtained in this study provide a better description of the damping behavior of ear tissues. The properties can be transferred into the finite element (FE) model of the human ear to replace the Rayleigh type damping. The data reported here contribute to the biomechanics of the middle ear and improve the accuracy of the FE model for the human ear. PMID:22820983

Computational Nanotechnology of Materials, Devices, and Machines: Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Kwak, Dolhan (Technical Monitor)

2000-01-01

The mechanics and chemistry of carbon nanotubes have relevance for their numerous electronic applications. Mechanical deformations such as bending and twisting affect the nanotube's conductive properties, and at the same time they possess high strength and elasticity. Two principal techniques were utilized including the analysis of large scale classical molecular dynamics on a shared memory architecture machine and a quantum molecular dynamics methodology. In carbon based electronics, nanotubes are used as molecular wires with topological defects which are mediated through various means. Nanotubes can be connected to form junctions.

Dissipative-particle-dynamics model of biofilm growth

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

Xu, Zhijie; Meakin, Paul; Tartakovsky, Alexandre M.

2011-06-13

A dissipative particle dynamics (DPD) model for the quantitative simulation of biofilm growth controlled by substrate (nutrient) consumption, advective and diffusive substrate transport, and hydrodynamic interactions with fluid flow (including fragmentation and reattachment) is described. The model was used to simulate biomass growth, decay, and spreading. It predicts how the biofilm morphology depends on flow conditions, biofilm growth kinetics, the rheomechanical properties of the biofilm and adhesion to solid surfaces. The morphology of the model biofilm depends strongly on its rigidity and the magnitude of the body force that drives the fluid over the biofilm.

Dynamic integration of splicing within gene regulatory pathways

PubMed Central

Braunschweig, Ulrich; Gueroussov, Serge; Plocik, Alex; Graveley, Brenton R.; Blencowe, Benjamin J.

2013-01-01

Precursor mRNA splicing is one of the most highly regulated processes in metazoan species. In addition to generating vast repertoires of RNAs and proteins, splicing has a profound impact on other gene regulatory layers, including mRNA transcription, turnover, transport and translation. Conversely, factors regulating chromatin and transcription complexes impact the splicing process. This extensive cross-talk between gene regulatory layers takes advantage of dynamic spatial, physical and temporal organizational properties of the cell nucleus, and further emphasizes the importance of developing a multidimensional understanding of splicing control. PMID:23498935

H∞ control of combustion in diesel engines using a discrete dynamics model

NASA Astrophysics Data System (ADS)

Hirata, Mitsuo; Ishizuki, Sota; Suzuki, Masayasu

2016-09-01

This paper proposes a control method for combustion in diesel engines using a discrete dynamics model. The proposed two-degree-of-freedom control scheme achieves not only good feedback properties such as disturbance suppression and robust stability but also a good transient response. The method includes a feedforward controller constructed from the inverse model of the plant, and a feedback controller designed by an Hcontrol method, which reduces the effect of the turbocharger lag. The effectiveness of the proposed method is evaluated via numerical simulations.

The Dynamical Behaviors for a Class of Immunogenic Tumor Model with Delay

PubMed Central

Muthoni, Mutei Damaris; Pang, Jianhua

2017-01-01

This paper aims at studying the model proposed by Kuznetsov and Taylor in 1994. Inspired by Mayer et al., time delay is introduced in the general model. The dynamic behaviors of this model are studied, which include the existence and stability of the equilibria and Hopf bifurcation of the model with discrete delays. The properties of the bifurcated periodic solutions are studied by using the normal form on the center manifold. Numerical examples and simulations are given to illustrate the bifurcation analysis and the obtained results. PMID:29312457

Charge transport calculations by a wave-packet dynamical approach using maximally localized Wannier functions based on density functional theory: Application to high-mobility organic semiconductors

NASA Astrophysics Data System (ADS)

Ishii, Hiroyuki; Kobayashi, Nobuhiko; Hirose, Kenji

2017-01-01

We present a wave-packet dynamical approach to charge transport using maximally localized Wannier functions based on density functional theory including van der Waals interactions. We apply it to the transport properties of pentacene and rubrene single crystals and show the temperature-dependent natures from bandlike to thermally activated behaviors as a function of the magnitude of external static disorder. We compare the results with those obtained by the conventional band and hopping models and experiments.

Surface dynamics of voltage-gated ion channels.

PubMed

Heine, Martin; Ciuraszkiewicz, Anna; Voigt, Andreas; Heck, Jennifer; Bikbaev, Arthur

2016-07-03

Neurons encode information in fast changes of the membrane potential, and thus electrical membrane properties are critically important for the integration and processing of synaptic inputs by a neuron. These electrical properties are largely determined by ion channels embedded in the membrane. The distribution of most ion channels in the membrane is not spatially uniform: they undergo activity-driven changes in the range of minutes to days. Even in the range of milliseconds, the composition and topology of ion channels are not static but engage in highly dynamic processes including stochastic or activity-dependent transient association of the pore-forming and auxiliary subunits, lateral diffusion, as well as clustering of different channels. In this review we briefly discuss the potential impact of mobile sodium, calcium and potassium ion channels and the functional significance of this for individual neurons and neuronal networks.

Surface dynamics of voltage-gated ion channels

PubMed Central

Heine, Martin; Ciuraszkiewicz, Anna; Voigt, Andreas; Heck, Jennifer; Bikbaev, Arthur

2016-01-01

ABSTRACT Neurons encode information in fast changes of the membrane potential, and thus electrical membrane properties are critically important for the integration and processing of synaptic inputs by a neuron. These electrical properties are largely determined by ion channels embedded in the membrane. The distribution of most ion channels in the membrane is not spatially uniform: they undergo activity-driven changes in the range of minutes to days. Even in the range of milliseconds, the composition and topology of ion channels are not static but engage in highly dynamic processes including stochastic or activity-dependent transient association of the pore-forming and auxiliary subunits, lateral diffusion, as well as clustering of different channels. In this review we briefly discuss the potential impact of mobile sodium, calcium and potassium ion channels and the functional significance of this for individual neurons and neuronal networks. PMID:26891382

Research on dynamic characteristics of motor vibration isolation system through mechanical impedance method

NASA Astrophysics Data System (ADS)

Zhao, Xingqian; Xu, Wei; Shuai, Changgeng; Hu, Zechao

2017-12-01

A mechanical impedance model of a coupled motor-shaft-bearing system has been developed to predict the dynamic characteristics and partially validated by comparing the computing results with finite element method (FEM), including the comparison of displacement amplitude in x and z directions at the two ends of the flexible coupling, the comparison of normalized vertical reaction force in z direction at bearing pedestals. The results demonstrate that the developed model can precisely predict the dynamic characteristics and the main advantage of such a method is that it can clearly illustrate the vibration property of the motor subsystem, which plays an important role in the isolation system design.

Discrete Molecular Dynamics Approach to the Study of Disordered and Aggregating Proteins.

PubMed

Emperador, Agustí; Orozco, Modesto

2017-03-14

We present a refinement of the Coarse Grained PACSAB force field for Discrete Molecular Dynamics (DMD) simulations of proteins in aqueous conditions. As the original version, the refined method provides good representation of the structure and dynamics of folded proteins but provides much better representations of a variety of unfolded proteins, including some very large, impossible to analyze by atomistic simulation methods. The PACSAB/DMD method also reproduces accurately aggregation properties, providing good pictures of the structural ensembles of proteins showing a folded core and an intrinsically disordered region. The combination of accuracy and speed makes the method presented here a good alternative for the exploration of unstructured protein systems.

High dynamic range CMOS (HDRC) imagers for safety systems

NASA Astrophysics Data System (ADS)

Strobel, Markus; Döttling, Dietmar

2013-04-01

The first part of this paper describes the high dynamic range CMOS (HDRC®) imager - a special type of CMOS image sensor with logarithmic response. The powerful property of a high dynamic range (HDR) image acquisition is detailed by mathematical definition and measurement of the optoelectronic conversion function (OECF) of two different HDRC imagers. Specific sensor parameters will be discussed including the pixel design for the global shutter readout. The second part will give an outline on the applications and requirements of cameras for industrial safety. Equipped with HDRC global shutter sensors SafetyEYE® is a high-performance stereo camera system for safe three-dimensional zone monitoring enabling new and more flexible solutions compared to existing safety guards.

Different routes to the glass transition: A comparison between chemical and physical vitrification

NASA Astrophysics Data System (ADS)

Caponi, Silvia; Corezzi, Silvia

2012-07-01

Despite the differences in the molecular processes involved in chemical and physical vitrification, surprising similarities are observed in the dynamics and in the thermodynamical properties of the resulting glasses. We report on a systematic study of reactive glass-formers undergoing a process of progressive polymerization of the constituent molecules via the formation of irreversible chemical bonds. The formation of most of the materials used in engineering plastics and the hardening of natural and synthetic resins, including epoxy resins, are based on chemical vitrification. The clear analogies characterizing the dynamic evolution of physical and chemical glass-formers, on the time scale of the structural and the low-frequency vibrational dynamics, are briefly reviewed.

Supramolecular assembly/reassembly processes: molecular motors and dynamers operating at surfaces.

PubMed

Ciesielski, Artur; Samorì, Paolo

2011-04-01

Among the many significant advances within the field of supramolecular chemistry over the past decades, the development of the so-called "dynamers" features a direct relevance to materials science. Defined as "combinatorial dynamic polymers", dynamers are constitutional dynamic systems and materials resulting from the application of the principles of supramolecular chemistry to polymer science. Like supramolecular materials in general, dynamers are reversible dynamic multifunctional architectures, capable of modifying their constitution by exchanging, recombining, incorporating components. They may exhibit a variety of novel properties and behave as adaptive materials. In this review we focus on the design of responsive switchable monolayers, i.e. monolayers capable to undergo significant changes in their physical or chemical properties as a result of external stimuli. Scanning tunneling microscopy studies provide direct evidence with a sub-nanometre resolution, on the formation and dynamic response of these self-assembled systems featuring controlled geometries and properties.

Ocean surface partitioning strategies using ocean colour remote Sensing: A review

NASA Astrophysics Data System (ADS)

Krug, Lilian Anne; Platt, Trevor; Sathyendranath, Shubha; Barbosa, Ana B.

2017-06-01

The ocean surface is organized into regions with distinct properties reflecting the complexity of interactions between environmental forcing and biological responses. The delineation of these functional units, each with unique, homogeneous properties and underlying ecosystem structure and dynamics, can be defined as ocean surface partitioning. The main purposes and applications of ocean partitioning include the evaluation of particular marine environments; generation of more accurate satellite ocean colour products; assimilation of data into biogeochemical and climate models; and establishment of ecosystem-based management practices. This paper reviews the diverse approaches implemented for ocean surface partition into functional units, using ocean colour remote sensing (OCRS) data, including their purposes, criteria, methods and scales. OCRS offers a synoptic, high spatial-temporal resolution, multi-decadal coverage of bio-optical properties, relevant to the applications and value of ocean surface partitioning. In combination with other biotic and/or abiotic data, OCRS-derived data (e.g., chlorophyll-a, optical properties) provide a broad and varied source of information that can be analysed using different delineation methods derived from subjective, expert-based to unsupervised learning approaches (e.g., cluster, fuzzy and empirical orthogonal function analyses). Partition schemes are applied at global to mesoscale spatial coverage, with static (time-invariant) or dynamic (time-varying) representations. A case study, the highly heterogeneous area off SW Iberian Peninsula (NE Atlantic), illustrates how the selection of spatial coverage and temporal representation affects the discrimination of distinct environmental drivers of phytoplankton variability. Advances in operational oceanography and in the subject area of satellite ocean colour, including development of new sensors, algorithms and products, are among the potential benefits from extended use, scope and applications of ocean surface partitioning using OCRS.

Early-Time Excited-State Relaxation Dynamics of Iridium Compounds: Distinct Roles of Electron and Hole Transfer.

PubMed

Liu, Xiang-Yang; Zhang, Ya-Hui; Fang, Wei-Hai; Cui, Ganglong

2018-06-28

Excited-state and photophysical properties of Ir-containing complexes have been extensively studied because of their potential applications as organic light-emitting diode emitting materials. However, their early time excited-state relaxation dynamics are less explored computationally. Herein we have employed our recently implemented TDDFT-based generalized surface-hopping dynamics method to simulate excited-state relaxation dynamics of three Ir(III) compounds having distinct ligands. According to our multistate dynamics simulations including five excited singlet states i.e., S n ( n = 1-5) and ten excited triplet states, i.e., T n ( n = 1-10), we have found that the intersystem crossing (ISC) processes from the S n to T n are very efficient and ultrafast in these three Ir(III) compounds. The corresponding ISC rates are estimated to be 65, 81, and 140 fs, which are reasonably close to the experimentally measured ca. 80, 80, and 110 fs. In addition, the internal conversion (IC) processes within respective singlet and triplet manifolds are also ultrafast. These ultrafast IC and ISC processes are caused by large nonadiabatic and spin-orbit couplings, respectively, as well as small energy gaps. Importantly, although these Ir(III) complexes share similar macroscopic phenomena, i.e., ultrafast IC and ISC, their microscopic excited-state relaxation mechanism and dynamics are qualitatively distinct. Specifically, the dynamical behaviors of electron and hole and their roles are variational in modulating the excited-state relaxation dynamics of these Ir(III) compounds. In other words, the electronic properties of the ligands that are coordinated with the central Ir(III) atom play important roles in regulating the microscopic excited-state relaxation dynamics. These gained insights could be useful for rationally designing Ir(III) compounds with excellent photoluminescence.

Thermo-mechanical properties of boron nitride nanoribbons: A molecular dynamics simulation study.

PubMed

Mahdizadeh, Sayyed Jalil; Goharshadi, Elaheh K; Akhlamadi, Golnoosh

2016-07-01

Thermo-mechanical properties of boron nitride nanoribbons (BNNRs) were computed using molecular dynamics simulation with optimized Tersoff empirical potential. Thermal conductivity (TC) and heat transport properties of BNNRs were calculated as functions of both temperature and nanoribbon's length. The results show that TC of BNNRs decreases with raising temperature by T(-1.5) up to 1000K. The phonon-phonon scattering relaxation time, mean free path of phonons, and contribution of high frequency optical phonons in TC of BNNRs were calculated at various temperatures. TC decreases as nanoribbon size increases and it converges to ∼500Wm(-1)K(-1) for nanoribbons with length longer than 30nm. The mechanical properties, including Gruneisen parameter, stress-strain response curves, Young's modulus, intrinsic strength, critical strain, and poisson's ratio were calculated in the temperature range of 137-1000K. The simulation results show that Gruneisen parameter and poisson's ratio of BNNRs are -0.092 and 0.245, respectively. The Young's modulus of BNNRs decreases with raising temperature and its value is 630GPa at 300K. According to the results, BNNRs duo to their extraordinary thermo-mechanical properties, are the promising candidate for the future nano-device manufacturing. Copyright © 2016 Elsevier Inc. All rights reserved.

Dynamic Simulation over Long Time Periods with 100% Solar Generation.

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

Concepcion, Ricky James; Elliott, Ryan Thomas

2015-12-01

This project aimed to identify the path forward for dynamic simulation tools to accommodate these needs by characterizing the properties of power systems (with high PV penetration), analyzing how these properties affect dynamic simulation software, and offering solutions for potential problems.

Adaptation and inhibition underlie responses to time-varying interaural phase cues in a model of inferior colliculus neurons.

PubMed

Borisyuk, Alla; Semple, Malcolm N; Rinzel, John

2002-10-01

A mathematical model was developed for exploring the sensitivity of low-frequency inferior colliculus (IC) neurons to interaural phase disparity (IPD). The formulation involves a firing-rate-type model that does not include spikes per se. The model IC neuron receives IPD-tuned excitatory and inhibitory inputs (viewed as the output of a collection of cells in the medial superior olive). The model cell possesses cellular properties of firing rate adaptation and postinhibitory rebound (PIR). The descriptions of these mechanisms are biophysically reasonable, but only semi-quantitative. We seek to explain within a minimal model the experimentally observed mismatch between responses to IPD stimuli delivered dynamically and those delivered statically (McAlpine et al. 2000; Spitzer and Semple 1993). The model reproduces many features of the responses to static IPD presentations, binaural beat, and partial range sweep stimuli. These features include differences in responses to a stimulus presented in static or dynamic context: sharper tuning and phase shifts in response to binaural beats, and hysteresis and "rise-from-nowhere" in response to partial range sweeps. Our results suggest that dynamic response features are due to the structure of inputs and the presence of firing rate adaptation and PIR mechanism in IC cells, but do not depend on a specific biophysical mechanism. We demonstrate how the model's various components contribute to shaping the observed phenomena. For example, adaptation, PIR, and transmission delay shape phase advances and delays in responses to binaural beats, adaptation and PIR shape hysteresis in different ranges of IPD, and tuned inhibition underlies asymmetry in dynamic tuning properties. We also suggest experiments to test our modeling predictions: in vitro simulation of the binaural beat (phase advance at low beat frequencies, its dependence on firing rate), in vivo partial range sweep experiments (dependence of the hysteresis curve on parameters), and inhibition blocking experiments (to study inhibitory tuning properties by observation of phase shifts).

Assessment of bruising in fruits using dynamic speckle

NASA Astrophysics Data System (ADS)

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

2001-08-01

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

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system.

PubMed

Wang, Han; Nakamura, Haruki; Fukuda, Ikuo

2016-03-21

We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm(-1) for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.

Muscle Contractile Properties in Severely Burned Rats

PubMed Central

Wu, Xiaowu; Wolf, Steven E.; Walters, Thomas J.

2010-01-01

Burn induces a sustained catabolic response which causes massive loss of muscle mass after injury. A better understanding of the dynamics of muscle wasting and its impact on muscle function is necessary for the development of effective treatments. Male Sprague-Dawley rats underwent either a 40% total body surface area (TBSA) scald burn or sham burn, and were further assigned to subgroups at four time points after injury (days 3, 7, 14 and 21). In situ isometric contractile properties were measured including twitch tension (Pt), tetanic tension (Po) and fatigue properties. Body weight decreased in burn and sham groups through day 3, however, body weight in the sham groups recovered and increased over time compared to burned groups, which progressively decreased until day 21 after injury. Significant differences in muscle wet weight and protein weight were found between sham and burn. Significant differences in muscle contractile properties were found at day 14 with lower absolute Po as well as specific Po in burned rats compared to sham. After burn, the muscle twitch tension was significantly higher than the sham at day 21. No significant difference in fatigue properties was found between the groups. This study demonstrates dynamics of muscle atrophy and muscle contractile properties after severe burn; this understanding will aid in the development of approaches designed to reduce the rate and extent of burn induced muscle loss and function. PMID:20381255

Hybrid Differential Dynamic Programming with Stochastic Search

NASA Technical Reports Server (NTRS)

Aziz, Jonathan; Parker, Jeffrey; Englander, Jacob A.

2016-01-01

Differential dynamic programming (DDP) has been demonstrated as a viable approach to low-thrust trajectory optimization, namely with the recent success of NASA's Dawn mission. The Dawn trajectory was designed with the DDP-based Static/Dynamic Optimal Control algorithm used in the Mystic software.1 Another recently developed method, Hybrid Differential Dynamic Programming (HDDP),2, 3 is a variant of the standard DDP formulation that leverages both first-order and second-order state transition matrices in addition to nonlinear programming (NLP) techniques. Areas of improvement over standard DDP include constraint handling, convergence properties, continuous dynamics, and multi-phase capability. DDP is a gradient based method and will converge to a solution nearby an initial guess. In this study, monotonic basin hopping (MBH) is employed as a stochastic search method to overcome this limitation, by augmenting the HDDP algorithm for a wider search of the solution space.

Seeing real-space dynamics of liquid water through inelastic x-ray scattering

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

Iwashita, Takuya; Wu, Bin; Chen, Wei-Ren

Water is ubiquitous on earth, but we know little about the real-space motion of molecules in liquid water. We demonstrate that high-resolution inelastic x-ray scattering measurement over a wide range of momentum and energy transfer makes it possible to probe real-space, real-time dynamics of water molecules through the so-called Van Hove function. Water molecules are found to be strongly correlated in space and time with coupling between the first and second nearest-neighbor molecules. The local dynamic correlation of molecules observed here is crucial to a fundamental understanding of the origin of the physical properties of water, including viscosity. The resultsmore » also suggest that the quantum-mechanical nature of hydrogen bonds could influence its dynamics. Finally, the approach used here offers a powerful experimental method for investigating real-space dynamics of liquids.« less

Dynamic nuclear polarization methods in solids and solutions to explore membrane proteins and membrane systems.

PubMed

Cheng, Chi-Yuan; Han, Songi

2013-01-01

Membrane proteins regulate vital cellular processes, including signaling, ion transport, and vesicular trafficking. Obtaining experimental access to their structures, conformational fluctuations, orientations, locations, and hydration in membrane environments, as well as the lipid membrane properties, is critical to understanding their functions. Dynamic nuclear polarization (DNP) of frozen solids can dramatically boost the sensitivity of current solid-state nuclear magnetic resonance tools to enhance access to membrane protein structures in native membrane environments. Overhauser DNP in the solution state can map out the local and site-specific hydration dynamics landscape of membrane proteins and lipid membranes, critically complementing the structural and dynamics information obtained by electron paramagnetic resonance spectroscopy. Here, we provide an overview of how DNP methods in solids and solutions can significantly increase our understanding of membrane protein structures, dynamics, functions, and hydration in complex biological membrane environments.

Seeing real-space dynamics of liquid water through inelastic x-ray scattering

DOE PAGES

Iwashita, Takuya; Wu, Bin; Chen, Wei-Ren; ...

2017-12-22

Water is ubiquitous on earth, but we know little about the real-space motion of molecules in liquid water. We demonstrate that high-resolution inelastic x-ray scattering measurement over a wide range of momentum and energy transfer makes it possible to probe real-space, real-time dynamics of water molecules through the so-called Van Hove function. Water molecules are found to be strongly correlated in space and time with coupling between the first and second nearest-neighbor molecules. The local dynamic correlation of molecules observed here is crucial to a fundamental understanding of the origin of the physical properties of water, including viscosity. The resultsmore » also suggest that the quantum-mechanical nature of hydrogen bonds could influence its dynamics. Finally, the approach used here offers a powerful experimental method for investigating real-space dynamics of liquids.« less

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

Castro, Ricardo

The report describes in details the achievements of the project addressing the performance of nanomaterials in radioactive environments. The project addresses the fundamentals of the role of interface features on the defect dynamics during irradiation and present models to predict behavior based on thermodynamic properties. Papers and products, including formation of students in this strategic area, are presented in details as well.

The 25 kW power module evolution study. Part 3: Conceptual designs for power module evolution. Volume 4: Design analyses

NASA Technical Reports Server (NTRS)

1979-01-01

Topics covered include growth options evaluation, mass properties, attitude control and structural dynamics, contamination evaluation, berthing concepts, orbit reboost options and growth kit concepts. Systems support elements and space support equipment are reviewed with emphasis on power module operations and technology planning.

Lunar soil properties and soil mechanics

NASA Technical Reports Server (NTRS)

Mitchell, J. K.; Houston, W. N.; Hovland, H. J.

1972-01-01

The study to identify and define recognizable fabrics in lunar soil in order to determine the history of the lunar regolith in different locations is reported. The fabric of simulated lunar soil, and lunar soil samples are discussed along with the behavior of simulated lunar soil under dynamic and static loading. The planned research is also included.

Conversion of Short-Term Potentiation to Long-Term Potentiation in Mouse CA1 by Coactivation of [beta]-Adrenergic and Muscarinic Receptors

ERIC Educational Resources Information Center

Connor, Steven A.; Maity, Sabyasachi; Roy, Birbickram; Ali, Declan W.; Nguyen, Peter V.

2012-01-01

Encoding new information requires dynamic changes in synaptic strength. The brain can boost synaptic plasticity through the secretion of neuromodulatory substances, including acetylcholine and noradrenaline. Considerable effort has focused on elucidating how neuromodulatory substances alter synaptic properties. However, determination of the…

A bond-order potential for the Al–Cu–H ternary system

DOE PAGES

Zhou, X. W.; Ward, D. K.; Foster, M. E.

2018-02-27

Al-Based Al–Cu alloys have a very high strength to density ratio, and are therefore important materials for transportation systems including vehicles and aircrafts. These alloys also appear to have a high resistance to hydrogen embrittlement, and as a result, are being explored for hydrogen related applications. To enable fundamental studies of mechanical behavior of Al–Cu alloys under hydrogen environments, we have developed an Al–Cu–H bond-order potential according to the formalism implemented in the molecular dynamics code LAMMPS. Our potential not only fits well to properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12)more » including small clusters, bulk lattices, defects, and surfaces, but also passes stringent molecular dynamics simulation tests that sample chaotic configurations. Careful studies verified that this Al–Cu–H potential predicts structural property trends close to experimental results and quantum-mechanical calculations; in addition, it properly captures Al–Cu, Al–H, and Cu–H phase diagrams and enables simulations of H 2 dissociation, chemisorption, and absorption on Al–Cu surfaces.« less

A bond-order potential for the Al–Cu–H ternary system

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

Zhou, X. W.; Ward, D. K.; Foster, M. E.

Al-Based Al–Cu alloys have a very high strength to density ratio, and are therefore important materials for transportation systems including vehicles and aircrafts. These alloys also appear to have a high resistance to hydrogen embrittlement, and as a result, are being explored for hydrogen related applications. To enable fundamental studies of mechanical behavior of Al–Cu alloys under hydrogen environments, we have developed an Al–Cu–H bond-order potential according to the formalism implemented in the molecular dynamics code LAMMPS. Our potential not only fits well to properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12)more » including small clusters, bulk lattices, defects, and surfaces, but also passes stringent molecular dynamics simulation tests that sample chaotic configurations. Careful studies verified that this Al–Cu–H potential predicts structural property trends close to experimental results and quantum-mechanical calculations; in addition, it properly captures Al–Cu, Al–H, and Cu–H phase diagrams and enables simulations of H 2 dissociation, chemisorption, and absorption on Al–Cu surfaces.« less

Spike processing with a graphene excitable laser

PubMed Central

Shastri, Bhavin J.; Nahmias, Mitchell A.; Tait, Alexander N.; Rodriguez, Alejandro W.; Wu, Ben; Prucnal, Paul R.

2016-01-01

Novel materials and devices in photonics have the potential to revolutionize optical information processing, beyond conventional binary-logic approaches. Laser systems offer a rich repertoire of useful dynamical behaviors, including the excitable dynamics also found in the time-resolved “spiking” of neurons. Spiking reconciles the expressiveness and efficiency of analog processing with the robustness and scalability of digital processing. We demonstrate a unified platform for spike processing with a graphene-coupled laser system. We show that this platform can simultaneously exhibit logic-level restoration, cascadability and input-output isolation—fundamental challenges in optical information processing. We also implement low-level spike-processing tasks that are critical for higher level processing: temporal pattern detection and stable recurrent memory. We study these properties in the context of a fiber laser system and also propose and simulate an analogous integrated device. The addition of graphene leads to a number of advantages which stem from its unique properties, including high absorption and fast carrier relaxation. These could lead to significant speed and efficiency improvements in unconventional laser processing devices, and ongoing research on graphene microfabrication promises compatibility with integrated laser platforms. PMID:26753897

Interface-induced phenomena in magnetism

DOE PAGES

Hellman, Frances; Hoffmann, Axel; Tserkovnyak, Yaroslav; ...

2017-06-05

Our article reviews static and dynamic interfacial effects in magnetism, focusing on interfacially-driven magnetic effects and phenomena associated with spin-orbit coupling and intrinsic symmetry breaking at interfaces. It provides a historical background and literature survey, but focuses on recent progress, identifying the most exciting new scientific results and pointing to promising future research directions. It starts with an introduction and overview of how basic magnetic properties are affected by interfaces, then turns to a discussion of charge and spin transport through and near interfaces and how these can be used to control the properties of the magnetic layer. Important conceptsmore » include spin accumulation, spin currents, spin transfer torque, and spin pumping. We provide an overview for the current state of knowledge and existing review literature on interfacial effects such as exchange bias, exchange spring magnets, spin Hall effect, oxide heterostructures, and topological insulators. Our article highlights recent discoveries of interface-induced magnetism and non-collinear spin textures, non-linear dynamics including spin torque transfer and magnetization reversal induced by interfaces, and interfacial effects in ultrafast magnetization processes.« less

Time-Distance Helioseismology Data-Analysis Pipeline for Helioseismic and Magnetic Imager Onboard Solar Dynamics Observatory (SDO-HMI) and Its Initial Results

NASA Technical Reports Server (NTRS)

Zhao, J.; Couvidat, S.; Bogart, R. S.; Parchevsky, K. V.; Birch, A. C.; Duvall, Thomas L., Jr.; Beck, J. G.; Kosovichev, A. G.; Scherrer, P. H.

2011-01-01

The Helioseismic and Magnetic Imager onboard the Solar Dynamics Observatory (SDO/HMI) provides continuous full-disk observations of solar oscillations. We develop a data-analysis pipeline based on the time-distance helioseismology method to measure acoustic travel times using HMI Doppler-shift observations, and infer solar interior properties by inverting these measurements. The pipeline is used for routine production of near-real-time full-disk maps of subsurface wave-speed perturbations and horizontal flow velocities for depths ranging from 0 to 20 Mm, every eight hours. In addition, Carrington synoptic maps for the subsurface properties are made from these full-disk maps. The pipeline can also be used for selected target areas and time periods. We explain details of the pipeline organization and procedures, including processing of the HMI Doppler observations, measurements of the travel times, inversions, and constructions of the full-disk and synoptic maps. Some initial results from the pipeline, including full-disk flow maps, sunspot subsurface flow fields, and the interior rotation and meridional flow speeds, are presented.

Interface-Induced Phenomena in Magnetism

PubMed Central

Hoffmann, Axel; Tserkovnyak, Yaroslav; Beach, Geoffrey S. D.; Fullerton, Eric E.; Leighton, Chris; MacDonald, Allan H.; Ralph, Daniel C.; Arena, Dario A.; Dürr, Hermann A.; Fischer, Peter; Grollier, Julie; Heremans, Joseph P.; Jungwirth, Tomas; Kimel, Alexey V.; Koopmans, Bert; Krivorotov, Ilya N.; May, Steven J.; Petford-Long, Amanda K.; Rondinelli, James M.; Samarth, Nitin; Schuller, Ivan K.; Slavin, Andrei N.; Stiles, Mark D.; Tchernyshyov, Oleg; Thiaville, André; Zink, Barry L.

2017-01-01

This article reviews static and dynamic interfacial effects in magnetism, focusing on interfacially-driven magnetic effects and phenomena associated with spin-orbit coupling and intrinsic symmetry breaking at interfaces. It provides a historical background and literature survey, but focuses on recent progress, identifying the most exciting new scientific results and pointing to promising future research directions. It starts with an introduction and overview of how basic magnetic properties are affected by interfaces, then turns to a discussion of charge and spin transport through and near interfaces and how these can be used to control the properties of the magnetic layer. Important concepts include spin accumulation, spin currents, spin transfer torque, and spin pumping. An overview is provided to the current state of knowledge and existing review literature on interfacial effects such as exchange bias, exchange spring magnets, spin Hall effect, oxide heterostructures, and topological insulators. The article highlights recent discoveries of interface-induced magnetism and non-collinear spin textures, non-linear dynamics including spin torque transfer and magnetization reversal induced by interfaces, and interfacial effects in ultrafast magnetization processes. PMID:28890576

In-Vivo Human Skin to Textiles Friction Measurements

NASA Astrophysics Data System (ADS)

Pfarr, Lukas; Zagar, Bernhard

2017-10-01

We report on a measurement system to determine highly reliable and accurate friction properties of textiles as needed for example as input to garment simulation software. Our investigations led to a set-up that allows to characterize not just textile to textile but also textile to in-vivo human skin tribological properties and thus to fundamental knowledge about genuine wearer interaction in garments. The method of test conveyed in this paper is measuring concurrently and in a highly time resolved manner the normal force as well as the resulting shear force caused by a friction subject intending to slide out of the static friction regime and into the dynamic regime on a test bench. Deeper analysis of various influences is enabled by extending the simple model following Coulomb's law for rigid body friction to include further essential parameters such as contact force, predominance in the yarn's orientation and also skin hydration. This easy-to-use system enables to measure reliably and reproducibly both static and dynamic friction for a variety of friction partners including human skin with all its variability there might be.

Statistical variances of diffusional properties from ab initio molecular dynamics simulations

NASA Astrophysics Data System (ADS)

He, Xingfeng; Zhu, Yizhou; Epstein, Alexander; Mo, Yifei

2018-12-01

Ab initio molecular dynamics (AIMD) simulation is widely employed in studying diffusion mechanisms and in quantifying diffusional properties of materials. However, AIMD simulations are often limited to a few hundred atoms and a short, sub-nanosecond physical timescale, which leads to models that include only a limited number of diffusion events. As a result, the diffusional properties obtained from AIMD simulations are often plagued by poor statistics. In this paper, we re-examine the process to estimate diffusivity and ionic conductivity from the AIMD simulations and establish the procedure to minimize the fitting errors. In addition, we propose methods for quantifying the statistical variance of the diffusivity and ionic conductivity from the number of diffusion events observed during the AIMD simulation. Since an adequate number of diffusion events must be sampled, AIMD simulations should be sufficiently long and can only be performed on materials with reasonably fast diffusion. We chart the ranges of materials and physical conditions that can be accessible by AIMD simulations in studying diffusional properties. Our work provides the foundation for quantifying the statistical confidence levels of diffusion results from AIMD simulations and for correctly employing this powerful technique.

Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.

PubMed

Goh, Garrett B; Hulbert, Benjamin S; Zhou, Huiqing; Brooks, Charles L

2014-07-01

pH is a ubiquitous regulator of biological activity, including protein-folding, protein-protein interactions, and enzymatic activity. Existing constant pH molecular dynamics (CPHMD) models that were developed to address questions related to the pH-dependent properties of proteins are largely based on implicit solvent models. However, implicit solvent models are known to underestimate the desolvation energy of buried charged residues, increasing the error associated with predictions that involve internal ionizable residue that are important in processes like hydrogen transport and electron transfer. Furthermore, discrete water and ions cannot be modeled in implicit solvent, which are important in systems like membrane proteins and ion channels. We report on an explicit solvent constant pH molecular dynamics framework based on multi-site λ-dynamics (CPHMD(MSλD)). In the CPHMD(MSλD) framework, we performed seamless alchemical transitions between protonation and tautomeric states using multi-site λ-dynamics, and designed novel biasing potentials to ensure that the physical end-states are predominantly sampled. We show that explicit solvent CPHMD(MSλD) simulations model realistic pH-dependent properties of proteins such as the Hen-Egg White Lysozyme (HEWL), binding domain of 2-oxoglutarate dehydrogenase (BBL) and N-terminal domain of ribosomal protein L9 (NTL9), and the pKa predictions are in excellent agreement with experimental values, with a RMSE ranging from 0.72 to 0.84 pKa units. With the recent development of the explicit solvent CPHMD(MSλD) framework for nucleic acids, accurate modeling of pH-dependent properties of both major class of biomolecules-proteins and nucleic acids is now possible. © 2013 Wiley Periodicals, Inc.

Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies

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

Salerno, K. Michael; Agrawal, Anupriya; Perahia, Dvora

2016-02-05

Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly modeled. In this paper, we probe the degree of coarse graining required to simultaneously retain significant atomistic details and access large length and time scales. The degree of coarse graining in turn sets the minimum length scale instrumental in defining polymer properties and dynamics. Using linear polyethylene as a model system, we probe how the coarse-graining scale affects the measured dynamics. Iterative Boltzmann inversion ismore » used to derive coarse-grained potentials with 2–6 methylene groups per coarse-grained bead from a fully atomistic melt simulation. We show that atomistic detail is critical to capturing large-scale dynamics. Finally, using these models we simulate polyethylene melts for times over 500 μs to study the viscoelastic properties of well-entangled polymer melts.« less

Multiscale regression modeling in mouse supraspinatus tendons reveals that dynamic processes act as mediators in structure-function relationships.

PubMed

Connizzo, Brianne K; Adams, Sheila M; Adams, Thomas H; Jawad, Abbas F; Birk, David E; Soslowsky, Louis J

2016-06-14

Recent advances in technology have allowed for the measurement of dynamic processes (re-alignment, crimp, deformation, sliding), but only a limited number of studies have investigated their relationship with mechanical properties. The overall objective of this study was to investigate the role of composition, structure, and the dynamic response to load in predicting tendon mechanical properties in a multi-level fashion mimicking native hierarchical collagen structure. Multiple linear regression models were investigated to determine the relationships between composition/structure, dynamic processes, and mechanical properties. Mediation was then used to determine if dynamic processes mediated structure-function relationships. Dynamic processes were strong predictors of mechanical properties. These predictions were location-dependent, with the insertion site utilizing all four dynamic responses and the midsubstance responding primarily with fibril deformation and sliding. In addition, dynamic processes were moderately predicted by composition and structure in a regionally-dependent manner. Finally, dynamic processes were partial mediators of the relationship between composition/structure and mechanical function, and results suggested that mediation is likely shared between multiple dynamic processes. In conclusion, the mechanical properties at the midsubstance of the tendon are controlled primarily by fibril structure and this region responds to load via fibril deformation and sliding. Conversely, the mechanical function at the insertion site is controlled by many other important parameters and the region responds to load via all four dynamic mechanisms. Overall, this study presents a strong foundation on which to design future experimental and modeling efforts in order to fully understand the complex structure-function relationships present in tendon. Copyright © 2016 Elsevier Ltd. All rights reserved.

A Computer Code for Dynamic Stress Analysis of Media-Structure Problems with Nonlinearities (SAMSON). Volume III. User’s Manual.

DTIC Science & Technology

NONLINEAR SYSTEMS, LINEAR SYSTEMS, SUBROUTINES , SOIL MECHANICS, INTERFACES, DYNAMICS, LOADS(FORCES), FORCE(MECHANICS), DAMPING, ACCELERATION, ELASTIC...PROPERTIES, PLASTIC PROPERTIES, CRACKS , REINFORCING MATERIALS , COMPOSITE MATERIALS , FAILURE(MECHANICS), MECHANICAL PROPERTIES, INSTRUCTION MANUALS, DIGITAL COMPUTERS...STRESSES, *COMPUTER PROGRAMS), (*STRUCTURES, STRESSES), (*DATA PROCESSING, STRUCTURAL PROPERTIES), SOILS , STRAIN(MECHANICS), MATHEMATICAL MODELS

Modeling, Modal Properties, and Mesh Stiffness Variation Instabilities of Planetary Gears

NASA Technical Reports Server (NTRS)

Parker, Robert G.; Lin, Jian; Krantz, Timothy L. (Technical Monitor)

2001-01-01

Planetary gear noise and vibration are primary concerns in their applications in helicopters, automobiles, aircraft engines, heavy machinery and marine vehicles. Dynamic analysis is essential to the noise and vibration reduction. This work analytically investigates some critical issues and advances the understanding of planetary gear dynamics. A lumped-parameter model is built for the dynamic analysis of general planetary gears. The unique properties of the natural frequency spectra and vibration modes are rigorously characterized. These special structures apply for general planetary gears with cyclic symmetry and, in practically important case, systems with diametrically opposed planets. The special vibration properties are useful for subsequent research. Taking advantage of the derived modal properties, the natural frequency and vibration mode sensitivities to design parameters are investigated. The key parameters include mesh stiffnesses, support/bearing stiffnesses, component masses, moments of inertia, and operating speed. The eigen-sensitivities are expressed in simple, closed-form formulae associated with modal strain and kinetic energies. As disorders (e.g., mesh stiffness variation. manufacturing and assembling errors) disturb the cyclic symmetry of planetary gears, their effects on the free vibration properties are quantitatively examined. Well-defined veering rules are derived to identify dramatic changes of natural frequencies and vibration modes under parameter variations. The knowledge of free vibration properties, eigen-sensitivities, and veering rules provide important information to effectively tune the natural frequencies and optimize structural design to minimize noise and vibration. Parametric instabilities excited by mesh stiffness variations are analytically studied for multi-mesh gear systems. The discrepancies of previous studies on parametric instability of two-stage gear chains are clarified using perturbation and numerical methods. The operating conditions causing parametric instabilities are expressed in closed-form suitable for design guidance. Using the well-defined modal properties of planetary gears, the effects of mesh parameters on parametric instability are analytically identified. Simple formulae are obtained to suppress particular instabilities by adjusting contact ratios and mesh phasing.

Classification of Magnetic Nanoparticle Systems—Synthesis, Standardization and Analysis Methods in the NanoMag Project

PubMed Central

Bogren, Sara; Fornara, Andrea; Ludwig, Frank; del Puerto Morales, Maria; Steinhoff, Uwe; Fougt Hansen, Mikkel; Kazakova, Olga; Johansson, Christer

2015-01-01

This study presents classification of different magnetic single- and multi-core particle systems using their measured dynamic magnetic properties together with their nanocrystal and particle sizes. The dynamic magnetic properties are measured with AC (dynamical) susceptometry and magnetorelaxometry and the size parameters are determined from electron microscopy and dynamic light scattering. Using these methods, we also show that the nanocrystal size and particle morphology determines the dynamic magnetic properties for both single- and multi-core particles. The presented results are obtained from the four year EU NMP FP7 project, NanoMag, which is focused on standardization of analysis methods for magnetic nanoparticles. PMID:26343639

Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys: Lattice dynamics and thermoelectric properties of nc Si-Ge alloys

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

Claudio, Tania; Stein, Niklas; Petermann, Nils

2015-10-26

The lattice dynamics and thermoelectric properties of sintered phosphorus-doped nanostructured silicon–germanium alloys obtained by gas-phase synthesis were studied. Measurements of the density of phonon states by inelastic neutron scattering were combined with measurements of the elastic constants and the low-temperature heat capacity. A strong influence of nanostructuring and alloying on the lattice dynamics was observed. The thermoelectric transport properties of samples with different doping as well as samples sintered at different temperature were characterized between room temperature and 1000°C. A peak figure of merit zT=0.88 at 900°C is observed and is comparatively insensitive to the aforementioned parameter variations.

Tunable dynamic response of magnetic gels: Impact of structural properties and magnetic fields

NASA Astrophysics Data System (ADS)

Tarama, Mitsusuke; Cremer, Peet; Borin, Dmitry Y.; Odenbach, Stefan; Löwen, Hartmut; Menzel, Andreas M.

2014-10-01

Ferrogels and magnetic elastomers feature mechanical properties that can be reversibly tuned from outside through magnetic fields. Here we concentrate on the question of how their dynamic response can be adjusted. The influence of three factors on the dynamic behavior is demonstrated using appropriate minimal models: first, the orientational memory imprinted into one class of the materials during their synthesis; second, the structural arrangement of the magnetic particles in the materials; and third, the strength of an external magnetic field. To illustrate the latter point, structural data are extracted from a real experimental sample and analyzed. Understanding how internal structural properties and external influences impact the dominant dynamical properties helps to design materials that optimize the requested behavior.

Measurement of Size-dependent Dynamic Shape Factors of Quartz Particles in Two Flow Regimes

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

Alexander, Jennifer M.; Bell, David M.; Imre, D.

2016-08-02

Understanding and modeling the behavior of quartz dust particles, commonly found in the atmosphere, requires knowledge of many relevant particles properties, including particle shape. This study uses a single particle mass spectrometer, a differential mobility analyzer, and an aerosol particle mass analyzer to measure quartz aerosol particles mobility, aerodynamic, and volume equivalent diameters, mass, composition, effective density, and dynamic shape factor as a function of particle size, in both the free molecular and transition flow regimes. The results clearly demonstrate that dynamic shape factors can vary significantly as a function of particle size. For the quartz samples studied here, themore » dynamic shape factors increase with size, indicating that larger particles are significantly more aspherical than smaller particles. In addition, dynamic shape factors measured in the free-molecular (χv) and transition (χt) flow regimes can be significantly different, and these differences vary with the size of the quartz particles. For quartz, χv of small (d < 200 nm) particles is 1.25, while χv of larger particles (d ~ 440 nm) is 1.6, with a continuously increasing trend with particle size. In contrast χt, of small particles starts at 1.1 increasing slowly to 1.34 for 550 nm diameter particles. The multidimensional particle characterization approach used here goes beyond determination of average properties for each size, to provide additional information about how the particle dynamic shape factor may vary even for particles with the same mass and volume equivalent diameter.« less

Comparative investigation of thermal and mechanical properties of cross-linked epoxy polymers with different curing agents by molecular dynamics simulation.

PubMed

Jeyranpour, F; Alahyarizadeh, Gh; Arab, B

2015-11-01

Molecular dynamics (MD) simulations were carried out to predict the thermal and mechanical properties of the cross-linked epoxy system composed of DGEBA resin and the curing agent TETA. To investigate the effects of curing agents, a comprehensive and comparative study was also performed on the thermal and mechanical properties of DGEBA/TETA and DGEBA/DETDA epoxy systems such as density, glass transition temperature (Tg), coefficient of thermal expansion (CTE) and elastic properties of different cross-linking densities and different temperatures. The results indicated that the glass transition temperature of DGEBA/TETA system calculated through density-temperature data, ∼ 385-395 °K, for the epoxy system with the cross-linking density of 62.5% has a better agreement with the experimental value (Tg, ∼ 400 °K) in comparison to the value calculated through the variation of cell volume in terms of temperature, 430-440 °K. They also indicated that CTE related parameters and elastic properties including Young, Bulk, and shear's moduli, and Poisson's ratio have a relative agreement with the experimental results. Comparison between the thermal and mechanical properties of epoxy systems of DGEBA/TETA and DGEBA/DETDA showed that the DGEBA/DETDA has a higher Tg in all cross linking densities than that of DGEBA/TETA, while higher mechanical properties was observed in the case of DGEBA/TETA in almost all cross linking densities. Copyright © 2015 Elsevier Inc. All rights reserved.

Water circulation and global mantle dynamics: Insight from numerical modeling

NASA Astrophysics Data System (ADS)

Nakagawa, Takashi; Nakakuki, Tomoeki; Iwamori, Hikaru

2015-05-01

We investigate water circulation and its dynamical effects on global-scale mantle dynamics in numerical thermochemical mantle convection simulations. Both dehydration-hydration processes and dehydration melting are included. We also assume the rheological properties of hydrous minerals and density reduction caused by hydrous minerals. Heat transfer due to mantle convection seems to be enhanced more effectively than water cycling in the mantle convection system when reasonable water dependence of viscosity is assumed, due to effective slab dehydration at shallow depths. Water still affects significantly the global dynamics by weakening the near-surface oceanic crust and lithosphere, enhancing the activity of surface plate motion compared to dry mantle case. As a result, including hydrous minerals, the more viscous mantle is expected with several orders of magnitude compared to the dry mantle. The average water content in the whole mantle is regulated by the dehydration-hydration process. The large-scale thermochemical anomalies, as is observed in the deep mantle, is found when a large density contrast between basaltic material and ambient mantle is assumed (4-5%), comparable to mineral physics measurements. Through this study, the effects of hydrous minerals in mantle dynamics are very important for interpreting the observational constraints on mantle convection.

Optimal control of multiphoton ionization dynamics of small alkali aggregates

NASA Astrophysics Data System (ADS)

Lindinger, A.; Bartelt, A.; Lupulescu, C.; Vajda, S.; Woste, Ludger

2003-11-01

We have performed transient multi-photon ionization experiments on small alkali clusters of different size in order to probe their wave packet dynamics, structural reorientations, charge transfers and dissociative events in different vibrationally excited electronic states including their ground state. The observed processes were highly dependent on the irradiated pulse parameters like wavelength range or its phase and amplitude; an emphasis to employ a feedback control system for generating the optimum pulse shapes. Their spectral and temporal behavior reflects interesting properties about the investigated system and the irradiated photo-chemical process. First, we present the vibrational dynamics of bound electronically excited states of alkali dimers and trimers. The scheme for observing the wave packet dynamics in the electronic ground state using stimulated Raman-pumping is shown. Since the employed pulse parameters significantly influence the efficiency of the irradiated dynamic pathways photo-induced ioniziation experiments were carried out. The controllability of 3-photon ionization pathways is investigated on the model-like systems NaK and K2. A closed learning loop for adaptive feedback control is used to find the optimal fs pulse shape. Sinusoidal parameterizations of the spectral phase modulation are investigated in regard to the obtained optimal field. By reducing the number of parameters and thereby the complexity of the phase moduation, optimal pulse shapes can be generated that carry fingerprints of the molecule's dynamical properties. This enables to find "understandable" optimal pulse forms and offers the possiblity to gain insight into the photo-induced control process. Characteristic motions of the involved wave packets are proposed to explain the optimized dynamic dissociation pathways.

Optical Response of Warm Dense Matter Using Real-Time Electron Dynamics

NASA Astrophysics Data System (ADS)

Baczewski, Andrew; Shulenburger, Luke; Desjarlais, Michael; Magyar, Rudolph

2014-03-01

The extreme temperatures and solid-like densities in warm dense matter present a unique challenge for theory, wherein neither conventional models from condensed matter nor plasma physics capture all of the relevant phenomenology. While Kubo-Greenwood DFT calculations have proven capable of reproducing optical properties of WDM, they require a significant number of virtual orbitals to reach convergence due to their perturbative nature. Real-time TDDFT presents a complementary framework with a number of computationally favorable properties, including reduced cost complexity and better scalability, and has been used to reproduce the optical response of finite and ordered extended systems. We will describe the use of Ehrenfest-TDDFT to evolve coupled electron-nuclear dynamics in WDM systems, and the subsequent evaluation of optical response functions from the real-time electron dynamics. The advantages and disadvantages of this approach will be discussed relative to the current state-of-the-art. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under contract DE-AC04-94AL85000.

Geometry in a dynamical system without space: Hyperbolic Geometry in Kuramoto Oscillator Systems

NASA Astrophysics Data System (ADS)

Engelbrecht, Jan; Chen, Bolun; Mirollo, Renato

Kuramoto oscillator networks have the special property that their time evolution is constrained to lie on 3D orbits of the Möbius group acting on the N-fold torus TN which explains the N - 3 constants of motion discovered by Watanabe and Strogatz. The dynamics for phase models can be further reduced to 2D invariant sets in T N - 1 which have a natural geometry equivalent to the unit disk Δ with hyperbolic metric. We show that the classic Kuramoto model with order parameter Z1 (the first moment of the oscillator configuration) is a gradient flow in this metric with a unique fixed point on each generic 2D invariant set, corresponding to the hyperbolic barycenter of an oscillator configuration. This gradient property makes the dynamics especially easy to analyze. We exhibit several new families of Kuramoto oscillator models which reduce to gradient flows in this metric; some of these have a richer fixed point structure including non-hyperbolic fixed points associated with fixed point bifurcations. Work Supported by NSF DMS 1413020.

Dynamic and quantitative assessment of blood coagulation using optical coherence elastography

PubMed Central

Xu, Xiangqun; Zhu, Jiang; Chen, Zhongping

2016-01-01

Reliable clot diagnostic systems are needed for directing treatment in a broad spectrum of cardiovascular diseases and coagulopathy. Here, we report on non-contact measurement of elastic modulus for dynamic and quantitative assessment of whole blood coagulation using acoustic radiation force orthogonal excitation optical coherence elastography (ARFOE-OCE). In this system, acoustic radiation force (ARF) is produced by a remote ultrasonic transducer, and a shear wave induced by ARF excitation is detected by the optical coherence tomography (OCT) system. During porcine whole blood coagulation, changes in the elastic property of the clots increase the shear modulus of the sample, altering the propagating velocity of the shear wave. Consequently, dynamic blood coagulation status can be measured quantitatively by relating the velocity of the shear wave with clinically relevant coagulation metrics, including reaction time, clot formation kinetics and maximum shear modulus. The results show that the ARFOE-OCE is sensitive to the clot formation kinetics and can differentiate the elastic properties of the recalcified porcine whole blood, blood added with kaolin as an activator, and blood spiked with fibrinogen. PMID:27090437

Dynamic and quantitative assessment of blood coagulation using optical coherence elastography

NASA Astrophysics Data System (ADS)

Xu, Xiangqun; Zhu, Jiang; Chen, Zhongping

2016-04-01

Reliable clot diagnostic systems are needed for directing treatment in a broad spectrum of cardiovascular diseases and coagulopathy. Here, we report on non-contact measurement of elastic modulus for dynamic and quantitative assessment of whole blood coagulation using acoustic radiation force orthogonal excitation optical coherence elastography (ARFOE-OCE). In this system, acoustic radiation force (ARF) is produced by a remote ultrasonic transducer, and a shear wave induced by ARF excitation is detected by the optical coherence tomography (OCT) system. During porcine whole blood coagulation, changes in the elastic property of the clots increase the shear modulus of the sample, altering the propagating velocity of the shear wave. Consequently, dynamic blood coagulation status can be measured quantitatively by relating the velocity of the shear wave with clinically relevant coagulation metrics, including reaction time, clot formation kinetics and maximum shear modulus. The results show that the ARFOE-OCE is sensitive to the clot formation kinetics and can differentiate the elastic properties of the recalcified porcine whole blood, blood added with kaolin as an activator, and blood spiked with fibrinogen.

Excess Entropy Scaling Law for Diffusivity in Liquid Metals

PubMed Central

Jakse, N.; Pasturel, A.

2016-01-01

Understanding how dynamic properties depend on the structure and thermodynamics in liquids is a long-standing open problem in condensed matter physics. A very simple approach is based on the Dzugutov contribution developed on model fluids in which a universal (i.e. species-independent) connection relates the pair excess entropy of a liquid to its reduced diffusion coefficient. However its application to “real” liquids still remains uncertain due to the ability of a hard sphere (HS) reference fluid used in reducing parameters to describe complex interactions that occur in these liquids. Here we use ab initio molecular dynamics simulations to calculate both structural and dynamic properties at different temperatures for a wide series of liquid metals including Al, Au, Cu, Li, Ni, Ta, Ti, Zn as well as liquid Si and B. From this analysis, we demonstrate that the Dzugutov scheme can be applied successfully if a self-consistent method to determine the packing fraction of the hard sphere reference fluid is used as well as the Carnahan-Starling approach to express the excess entropy. PMID:26862002

Influence of the strain path on crash properties of a crash-box structure by experimental and numerical approaches

NASA Astrophysics Data System (ADS)

Durrenberger, L.; Even, D.; Molinari, A.; Rusinek, A.

2006-08-01

In order to reduce the gas emission without decreasing the passengers safety, the UHSS (Ultra High Strength Steel) steels are more and more used in the automotive industry. The very high mechanical characteristics of these steels allow to reduce the car weight thanks to the thickness reduction of the structure parts. The aim of this study is to analyse the plastic pre-strain effect (forming) on the crash properties of a crash-box structure. In order to achieve this goal, experimental rheological tests have been performed by combining quasi-static tensile tests followed by dynamic tensile test (8.10 - 3 s - 1 ≤ dot{\\varepsilon} ≤ 1000 s - 1) for a TRIP steel produced by ARCELOR. The combination of these results allows to obtain a better understanding of the steel behaviour in dynamic loading under different strain paths. All these information are necessary for an efficient simulation of crash test by including a pertinent material response. A special attention is given to the influence of the previous forming process on the dynamical response of crash boxes.

Control-Relevant Modeling, Analysis, and Design for Scramjet-Powered Hypersonic Vehicles

NASA Technical Reports Server (NTRS)

Rodriguez, Armando A.; Dickeson, Jeffrey J.; Sridharan, Srikanth; Benavides, Jose; Soloway, Don; Kelkar, Atul; Vogel, Jerald M.

2009-01-01

Within this paper, control-relevant vehicle design concepts are examined using a widely used 3 DOF (plus flexibility) nonlinear model for the longitudinal dynamics of a generic carrot-shaped scramjet powered hypersonic vehicle. Trade studies associated with vehicle/engine parameters are examined. The impact of parameters on control-relevant static properties (e.g. level-flight trimmable region, trim controls, AOA, thrust margin) and dynamic properties (e.g. instability and right half plane zero associated with flight path angle) are examined. Specific parameters considered include: inlet height, diffuser area ratio, lower forebody compression ramp inclination angle, engine location, center of gravity, and mass. Vehicle optimizations is also examined. Both static and dynamic considerations are addressed. The gap-metric optimized vehicle is obtained to illustrate how this control-centric concept can be used to "reduce" scheduling requirements for the final control system. A classic inner-outer loop control architecture and methodology is used to shed light on how specific vehicle/engine design parameter selections impact control system design. In short, the work represents an important first step toward revealing fundamental tradeoffs and systematically treating control-relevant vehicle design.

Nonlinear quasi-static finite element simulations predict in vitro strength of human proximal femora assessed in a dynamic sideways fall setup.

PubMed

Varga, Peter; Schwiedrzik, Jakob; Zysset, Philippe K; Fliri-Hofmann, Ladina; Widmer, Daniel; Gueorguiev, Boyko; Blauth, Michael; Windolf, Markus

2016-04-01

Osteoporotic proximal femur fractures are caused by low energy trauma, typically when falling on the hip from standing height. Finite element simulations, widely used to predict the fracture load of femora in fall, usually include neither mass-related inertial effects, nor the viscous part of bone׳s material behavior. The aim of this study was to elucidate if quasi-static non-linear homogenized finite element analyses can predict in vitro mechanical properties of proximal femora assessed in dynamic drop tower experiments. The case-specific numerical models of 13 femora predicted the strength (R(2)=0.84, SEE=540N, 16.2%), stiffness (R(2)=0.82, SEE=233N/mm, 18.0%) and fracture energy (R(2)=0.72, SEE=3.85J, 39.6%); and provided fair qualitative matches with the fracture patterns. The influence of material anisotropy was negligible for all predictions. These results suggest that quasi-static homogenized finite element analysis may be used to predict mechanical properties of proximal femora in the dynamic sideways fall situation. Copyright © 2015 Elsevier Ltd. All rights reserved.

Glassy dynamics in three-dimensional embryonic tissues

PubMed Central

Schötz, Eva-Maria; Lanio, Marcos; Talbot, Jared A.; Manning, M. Lisa

2013-01-01

Many biological tissues are viscoelastic, behaving as elastic solids on short timescales and fluids on long timescales. This collective mechanical behaviour enables and helps to guide pattern formation and tissue layering. Here, we investigate the mechanical properties of three-dimensional tissue explants from zebrafish embryos by analysing individual cell tracks and macroscopic mechanical response. We find that the cell dynamics inside the tissue exhibit features of supercooled fluids, including subdiffusive trajectories and signatures of caging behaviour. We develop a minimal, three-parameter mechanical model for these dynamics, which we calibrate using only information about cell tracks. This model generates predictions about the macroscopic bulk response of the tissue (with no fit parameters) that are verified experimentally, providing a strong validation of the model. The best-fit model parameters indicate that although the tissue is fluid-like, it is close to a glass transition, suggesting that small changes to single-cell parameters could generate a significant change in the viscoelastic properties of the tissue. These results provide a robust framework for quantifying and modelling mechanically driven pattern formation in tissues. PMID:24068179

Neuromechanics: an integrative approach for understanding motor control.

PubMed

Nishikawa, Kiisa; Biewener, Andrew A; Aerts, Peter; Ahn, Anna N; Chiel, Hillel J; Daley, Monica A; Daniel, Thomas L; Full, Robert J; Hale, Melina E; Hedrick, Tyson L; Lappin, A Kristopher; Nichols, T Richard; Quinn, Roger D; Satterlie, Richard A; Szymik, Brett

2007-07-01

Neuromechanics seeks to understand how muscles, sense organs, motor pattern generators, and brain interact to produce coordinated movement, not only in complex terrain but also when confronted with unexpected perturbations. Applications of neuromechanics include ameliorating human health problems (including prosthesis design and restoration of movement following brain or spinal cord injury), as well as the design, actuation and control of mobile robots. In animals, coordinated movement emerges from the interplay among descending output from the central nervous system, sensory input from body and environment, muscle dynamics, and the emergent dynamics of the whole animal. The inevitable coupling between neural information processing and the emergent mechanical behavior of animals is a central theme of neuromechanics. Fundamentally, motor control involves a series of transformations of information, from brain and spinal cord to muscles to body, and back to brain. The control problem revolves around the specific transfer functions that describe each transformation. The transfer functions depend on the rules of organization and operation that determine the dynamic behavior of each subsystem (i.e., central processing, force generation, emergent dynamics, and sensory processing). In this review, we (1) consider the contributions of muscles, (2) sensory processing, and (3) central networks to motor control, (4) provide examples to illustrate the interplay among brain, muscles, sense organs and the environment in the control of movement, and (5) describe advances in both robotics and neuromechanics that have emerged from application of biological principles in robotic design. Taken together, these studies demonstrate that (1) intrinsic properties of muscle contribute to dynamic stability and control of movement, particularly immediately after perturbations; (2) proprioceptive feedback reinforces these intrinsic self-stabilizing properties of muscle; (3) control systems must contend with inevitable time delays that can simplify or complicate control; and (4) like most animals under a variety of circumstances, some robots use a trial and error process to tune central feedforward control to emergent body dynamics.

Slip complexity and frictional heterogeneities in dynamic fault models

NASA Astrophysics Data System (ADS)

Bizzarri, A.

2005-12-01

The numerical modeling of earthquake rupture requires the specification of the fault system geometry, the mechanical properties of the media surrounding the fault, the initial conditions and the constitutive law for fault friction. The latter accounts for the fault zone properties and allows for the description of processes of nucleation, propagation, healing and arrest of a spontaneous rupture. In this work I solve the fundamental elasto-dynamic equation for a planar fault, adopting different constitutive equations (slip-dependent and rate- and state-dependent friction laws). We show that the slip patterns may be complicated by different causes. The spatial heterogeneities of constitutive parameters are able to cause the healing of slip, like barrier-healing or slip pulses. Our numerical experiments show that the heterogeneities of the parameter L affect the dynamic rupture propagation and weakly modify the dynamic stress drop and the rupture velocity. The heterogeneity of a and b parameters affects the dynamic rupture propagation in a more complex way: a velocity strengthening area (a > b) can arrest a dynamic rupture, but can be driven to an instability if suddenly loaded by the dynamic rupture front. Our simulations provide a picture of the complex interactions between fault patches having different frictional properties. Moreover, the slip distribution on the fault plane is complicated considering the effects of the rake rotation during the propagation: depending on the position on the fault plane, the orientation of instantaneous total dynamic traction can change with time with respect to the imposed initial stress direction. These temporal rake rotations depend on the amplitude of the initial stress and on its distribution. They also depend on the curvature and direction of the rupture front with respect to the imposed initial stress direction: this explains why rake rotations are mostly located near the rupture front and within the cohesive zone, where the breakdown processes take places. Finally, the rupture behavior, the fault slip distribution and the traction evolution may be changed and complicated including additional physical phenomena, like thermal pressurization of pore fluid (due to frictional heating). Our results involve interesting implications for slip duration and fracture energy.

Reduced Nucleus Pulposus Glycosaminoglycan Content Alters Intervertebral Disc Dynamic Viscoelastic Mechanics

PubMed Central

Boxberger, John I.; Orlansky, Amy S.; Sen, Sounok; Elliott, Dawn M.

2009-01-01

The intervertebral disc functions over a range of dynamic loading regimes including axial loads applied across a spectrum of frequencies at varying compressive loads. Biochemical changes occurring in early degeneration, including reduced nucleus pulposus glycosaminoglycan content, may alter disc mechanical behavior and thus may contribute to the progression of degeneration. The objective of this study was to determine disc dynamic viscoelastic properties under several equilibrium loads and loading frequencies, and further, to determine how reduced nucleus glycosaminglycan content alters dynamic mechanics. We hypothesized (1) that dynamic stiffness would be elevated with increasing equilibrium load and increasing frequency, (2) that the disc would behave more elastically at higher frequencies, and finally, (3) that dynamic stiffness would be reduced at low equilibrium loads under all frequencies due to nucleus glycosaminoglycan loss. We mechanically tested control and chondroitinase-ABC injected rat lumbar motion segments at several equilibrium loads using oscillatory loading at frequencies ranging from 0.05 to 5 Hz. The rat lumbar disc behaved non-linearly with higher dynamic stiffness at elevated compressive loads irrespective of frequency. Phase angle was not affected by equilibrium load, although it decreased as frequency was increased. Reduced glycosaminoglycan decreased dynamic stiffness at low loads but not at high equilibrium loads and led to increased phase angle at all loads and frequencies. The findings of this study demonstrate the effect of equilibrium load and loading frequencies on dynamic disc mechanics and indicate possible mechanical mechanisms through which disc degeneration can progress. PMID:19539936

Importance of tread inertia and damping on the tyre/road contact stiffness

NASA Astrophysics Data System (ADS)

Winroth, J.; Andersson, P. B. U.; Kropp, W.

2014-10-01

Predicting tyre/road interaction processes like roughness excitation, stick-slip, stick-snap, wear and traction requires detailed information about the road surface, the tyre dynamics and the local deformation of the tread at the interface. Aspects of inertia and damping when the tread is locally deformed are often neglected in many existing tyre/road interaction models. The objective of this paper is to study how the dynamic features of the tread affect contact forces and contact stiffness during local deformation. This is done by simulating the detailed contact between an elastic layer and a rough road surface using a previously developed numerical time domain contact model. Road roughness on length scales smaller than the discretisation scale is included by the addition of nonlinear contact springs between each pair of contact elements. The dynamic case, with an elastic layer impulse response extending in time, is compared with the case where the corresponding quasi-static response is used. Results highlight the difficulty of estimating a constant contact stiffness as it increases during the indentation process between the elastic layer and the rough road surface. The stiffness-indentation relation additionally depends on how rapidly the contact develops; a faster process gives a stiffer contact. Material properties like loss factor and density also alter the contact development. This work implies that dynamic properties of the local tread deformation may be of importance when simulating contact details during normal tyre/road interaction conditions. There are however indications that the significant effect of damping could approximately be included as an increased stiffness in a quasi-static tread model.

Effect of dielectric discontinuity on a spherical polyelectrolyte brush

NASA Astrophysics Data System (ADS)

Tergolina, Vinicius B.; dos Santos, Alexandre P.

2017-09-01

In this paper we perform molecular dynamics simulations of a spherical polyelectrolyte brush and counterions in a salt-free medium. The dielectric discontinuity on the grafted nanoparticle surface is taken into account by the method of image charges. Properties of the polyelectrolyte brush are obtained for different parameters, including valency of the counterions, radius of the nanoparticle, and the brush total charge. The monovalent counterions density profiles are obtained and compared with a simple mean-field theoretical approach. The theory allows us to obtain osmotic properties of the system.

Solid State Joining of Magnesium to Steel

NASA Astrophysics Data System (ADS)

Jana, Saumyadeep; Hovanski, Yuri; Pilli, Siva P.; Field, David P.; Yu, Hao; Pan, Tsung-Yu; Santella, M. L.

Friction stir welding and ultrasonic welding techniques were applied to join automotive magnesium alloys to steel sheet. The effect of tooling and process parameters on the post-weld microstructure, texture and mechanical properties was investigated. Static and dynamic loading were utilized to investigate the joint strength of both cast and wrought magnesium alloys including their susceptibility and degradation under corrosive media. The conditions required to produce joint strengths in excess of 75% of the base metal strength were determined, and the effects of surface coatings, tooling and weld parameters on weld properties are presented.

Equations of state and transport properties of mixtures in the warm dense regime

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

Hou, Yong; Dai, Jiayu; Kang, Dongdong

2015-02-15

We have performed average-atom molecular dynamics to simulate the CH and LiH mixtures in the warm dense regime, and obtained equations of state and the ionic transport properties. The electronic structures are calculated by using the modified average-atom model, which have included the broadening of energy levels, and the ion-ion pair potentials of mixtures are constructed based on the temperature-dependent density functional theory. The ionic transport properties, such as ionic diffusion and shear viscosity, are obtained through the ionic velocity correlation functions. The equations of state and transport properties for carbon, hydrogen and lithium, hydrogen mixtures in a wide regionmore » of density and temperature are calculated. Through our computing the average ionization degree, average ion-sphere diameter and transition properties in the mixture, it is shown that transport properties depend not only on the ionic mass but also on the average ionization degree.« less

Bivalves: From individual to population modelling

NASA Astrophysics Data System (ADS)

Saraiva, S.; van der Meer, J.; Kooijman, S. A. L. M.; Ruardij, P.

2014-11-01

An individual based population model for bivalves was designed, built and tested in a 0D approach, to simulate the population dynamics of a mussel bed located in an intertidal area. The processes at the individual level were simulated following the dynamic energy budget theory, whereas initial egg mortality, background mortality, food competition, and predation (including cannibalism) were additional population processes. Model properties were studied through the analysis of theoretical scenarios and by simulation of different mortality parameter combinations in a realistic setup, imposing environmental measurements. Realistic criteria were applied to narrow down the possible combination of parameter values. Field observations obtained in the long-term and multi-station monitoring program were compared with the model scenarios. The realistically selected modeling scenarios were able to reproduce reasonably the timing of some peaks in the individual abundances in the mussel bed and its size distribution but the number of individuals was not well predicted. The results suggest that the mortality in the early life stages (egg and larvae) plays an important role in population dynamics, either by initial egg mortality, larvae dispersion, settlement failure or shrimp predation. Future steps include the coupling of the population model with a hydrodynamic and biogeochemical model to improve the simulation of egg/larvae dispersion, settlement probability, food transport and also to simulate the feedback of the organisms' activity on the water column properties, which will result in an improvement of the food quantity and quality characterization.

Molecular Dynamics Modeling of Carbon Nanotube Composite Fracture Using ReaxFF

NASA Technical Reports Server (NTRS)

Jensen, Benjamin D.; Wise, Kristopher E.; Odegard, Gregory M.

2016-01-01

Carbon nanotube (CNT) fiber reinforced composites with specific tensile strengths and moduli approaching those of aerospace grade carbon fiber composites have recently been reported. This achievement was enabled by the emerging availability of high N/tex yarns in kilometer-scale quantities. While the production of this yarn is an impressive advance, its strength is still much lower than that of the individual CNTs comprising the yarn. Closing this gap requires understanding load transfer between CNTs at the nanometer dimensional scale. This work uses reactive molecular dynamics simulations to gain an understanding at the nanometer scale of the key factors that determine CNT nanocomposite mechanical performance, and to place more realistic upper bounds on the target properties. While molecular dynamics simulations using conventional force fields can predict elastic properties, the ReaxFF reactive forcefield can also model fracture behavior because of its ability to accurately describe bond breaking and formation during a simulation. The upper and lower bounds of CNT composite properties are investigated by comparing systems composed of CNTs continuously connected across the periodic boundary with systems composed of finite length CNTs. These lengths, effectively infinite for the continuous tubes and an aspect ratio of 13 for the finite length case, result from practical limitations on the number of atoms that can be included in a simulation. Experimentally measured aspect ratios are typically on the order of 100,000, so the calculated results should represent upper and lower limits on experimental mechanical properties. Finally, the effect of various degrees of covalent crosslinking between the CNTs and amorphous carbon matrix is considered to identify the amount of CNT-matrix covalent bonding that maximizes overall composite properties.

A unifying view of synchronization for data assimilation in complex nonlinear networks

NASA Astrophysics Data System (ADS)

Abarbanel, Henry D. I.; Shirman, Sasha; Breen, Daniel; Kadakia, Nirag; Rey, Daniel; Armstrong, Eve; Margoliash, Daniel

2017-12-01

Networks of nonlinear systems contain unknown parameters and dynamical degrees of freedom that may not be observable with existing instruments. From observable state variables, we want to estimate the connectivity of a model of such a network and determine the full state of the model at the termination of a temporal observation window during which measurements transfer information to a model of the network. The model state at the termination of a measurement window acts as an initial condition for predicting the future behavior of the network. This allows the validation (or invalidation) of the model as a representation of the dynamical processes producing the observations. Once the model has been tested against new data, it may be utilized as a predictor of responses to innovative stimuli or forcing. We describe a general framework for the tasks involved in the "inverse" problem of determining properties of a model built to represent measured output from physical, biological, or other processes when the measurements are noisy, the model has errors, and the state of the model is unknown when measurements begin. This framework is called statistical data assimilation and is the best one can do in estimating model properties through the use of the conditional probability distributions of the model state variables, conditioned on observations. There is a very broad arena of applications of the methods described. These include numerical weather prediction, properties of nonlinear electrical circuitry, and determining the biophysical properties of functional networks of neurons. Illustrative examples will be given of (1) estimating the connectivity among neurons with known dynamics in a network of unknown connectivity, and (2) estimating the biophysical properties of individual neurons in vitro taken from a functional network underlying vocalization in songbirds.

Ground-based Remote Sensing for Quantifying Subsurface and Surface Co-variability to Scale Arctic Ecosystem Functioning

NASA Astrophysics Data System (ADS)

Oktem, R.; Wainwright, H. M.; Curtis, J. B.; Dafflon, B.; Peterson, J.; Ulrich, C.; Hubbard, S. S.; Torn, M. S.

2016-12-01

Predicting carbon cycling in Arctic requires quantifying tightly coupled surface and subsurface processes including permafrost, hydrology, vegetation and soil biogeochemistry. The challenge has been a lack of means to remotely sense key ecosystem properties in high resolution and over large areas. A particular challenge has been characterizing soil properties that are known to be highly heterogeneous. In this study, we exploit tightly-coupled above/belowground ecosystem functioning (e.g., the correlations among soil moisture, vegetation and carbon fluxes) to estimate subsurface and other key properties over large areas. To test this concept, we have installed a ground-based remote sensing platform - a track-mounted tram system - along a 70 m transect in the ice-wedge polygonal tundra near Barrow, Alaska. The tram carries a suite of near-surface remote sensing sensors, including sonic depth, thermal IR, NDVI and multispectral sensors. Joint analysis with multiple ground-based measurements (soil temperature, active layer soil moisture, and carbon fluxes) was performed to quantify correlations and the dynamics of above/belowground processes at unprecedented resolution, both temporally and spatially. We analyzed the datasets with particular focus on correlating key subsurface and ecosystem properties with surface properties that can be measured by satellite/airborne remote sensing over a large area. Our results provided several new insights about system behavior and also opens the door for new characterization approaches. We documented that: (1) soil temperature (at >5 cm depth; critical for permafrost thaw) was decoupled from soil surface temperature and was influenced strongly by soil moisture, (2) NDVI and greenness index were highly correlated with both soil moisture and gross primary productivity (based on chamber flux data), and (3) surface deformation (which can be measured by InSAR) was a good proxy for thaw depth dynamics at non-inundated locations.

Probing Dynamics in Granular Media of Contrasting Geometries via X-Ray Phase Contrast Imaging and PDV

NASA Astrophysics Data System (ADS)

Crum, Ryan; Pagan, Darren; Lind, Jon; Homel, Michael; Hurley, Ryan; Herbold, Eric; Akin, Minta

Granular systems are ubiquitous in our everyday world and play a central role in many dynamic scientific problems including mine blasting, projectile penetration, astrophysical collisions, explosions, and dynamic compaction. An understanding of granular media's behavior under various loading conditions is an ongoing scientific grand challenge. This is partly due to the intricate interplay between material properties, loading conditions, grain geometry, and grain connectivity. Previous dynamic studies in granular media predominantly utilize the macro-scale analyses VISAR or PDV, diagnostics that are not sensitive to the many degrees of freedom and their interactions, focusing instead on their aggregate effect. Results of a macro-scale analysis leave the principal interactions of these degrees of freedom too entangled to elucidate. To isolate the significance of grain geometry, this study probes various geometries of granular media subjected to gas gun generated waves via in-situ X-ray analysis. Analyses include evaluating displacement fields, grain fracture, inter- and intra-granular densification, and wave front motion. Phase Contrast Imaging (PCI) and PDV analyses feed directly into our concurrent meso-scale granular media modeling efforts to enhance our predictive capabilities.

Recent Progress in Single‐Crystalline Perovskite Research Including Crystal Preparation, Property Evaluation, and Applications

PubMed Central

Liu, Yucheng

2017-01-01

Abstract Organic–inorganic lead halide perovskites are promising optoelectronic materials resulting from their significant light absorption properties and unique long carrier dynamics, such as a long carrier lifetime, carrier diffusion length, and high carrier mobility. These advantageous properties have allowed for the utilization of lead halide perovskite materials in solar cells, LEDs, photodetectors, lasers, etc. To further explore their potential, intrinsic properties should be thoroughly investigated. Single crystals with few defects are the best candidates to disclose a variety of interesting and important properties of these materials, ultimately, showing the increased importance of single‐crystalline perovskite research. In this review, recent progress on the crystallization, investigation, and primary device applications of single‐crystalline perovskites are summarized and analyzed. Further improvements in device design and preparation are also discussed. PMID:29375973

Singularity perturbed zero dynamics of nonlinear systems

NASA Technical Reports Server (NTRS)

Isidori, A.; Sastry, S. S.; Kokotovic, P. V.; Byrnes, C. I.

1992-01-01

Stability properties of zero dynamics are among the crucial input-output properties of both linear and nonlinear systems. Unstable, or 'nonminimum phase', zero dynamics are a major obstacle to input-output linearization and high-gain designs. An analysis of the effects of regular perturbations in system equations on zero dynamics shows that whenever a perturbation decreases the system's relative degree, it manifests itself as a singular perturbation of zero dynamics. Conditions are given under which the zero dynamics evolve in two timescales characteristic of a standard singular perturbation form that allows a separate analysis of slow and fast parts of the zero dynamics.

Dynamic model of a micro-tubular solid oxide fuel cell stack including an integrated cooling system

NASA Astrophysics Data System (ADS)

Hering, Martin; Brouwer, Jacob; Winkler, Wolfgang

2017-02-01

A novel dynamic micro-tubular solid oxide fuel cell (MT-SOFC) and stack model including an integrated cooling system is developed using a quasi three-dimensional, spatially resolved, transient thermodynamic, physical and electrochemical model that accounts for the complex geometrical relations between the cells and cooling-tubes. The modeling approach includes a simplified tubular geometry and stack design including an integrated cooling structure, detailed pressure drop and gas property calculations, the electrical and physical constraints of the stack design that determine the current, as well as control strategies for the temperature. Moreover, an advanced heat transfer balance with detailed radiative heat transfer between the cells and the integrated cooling-tubes, convective heat transfer between the gas flows and the surrounding structures and conductive heat transfer between the solid structures inside of the stack, is included. The detailed model can be used as a design basis for the novel MT-SOFC stack assembly including an integrated cooling system, as well as for the development of a dynamic system control strategy. The evaluated best-case design achieves very high electrical efficiency between around 75 and 55% in the entire power density range between 50 and 550 mW /cm2 due to the novel stack design comprising an integrated cooling structure.

Dynamic combinatorial libraries: from exploring molecular recognition to systems chemistry.

PubMed

Li, Jianwei; Nowak, Piotr; Otto, Sijbren

2013-06-26

Dynamic combinatorial chemistry (DCC) is a subset of combinatorial chemistry where the library members interconvert continuously by exchanging building blocks with each other. Dynamic combinatorial libraries (DCLs) are powerful tools for discovering the unexpected and have given rise to many fascinating molecules, ranging from interlocked structures to self-replicators. Furthermore, dynamic combinatorial molecular networks can produce emergent properties at systems level, which provide exciting new opportunities in systems chemistry. In this perspective we will highlight some new methodologies in this field and analyze selected examples of DCLs that are under thermodynamic control, leading to synthetic receptors, catalytic systems, and complex self-assembled supramolecular architectures. Also reviewed are extensions of the principles of DCC to systems that are not at equilibrium and may therefore harbor richer functional behavior. Examples include self-replication and molecular machines.

Strength Analysis and Reliability Evaluation for Speed Reducers

NASA Astrophysics Data System (ADS)

Tsai, Yuo-Tern; Hsu, Yung-Yuan

2017-09-01

This paper studies the structural stresses of differential drive (DD) and harmonic drive (HD) for design improvement of reducers. The designed principles of the two reducers are reported for function comparison. The critical components of the reducers are constructed for performing motion simulation and stress analysis. DD is designed based on differential displacement of the decelerated gear ring as well as HD on a flexible spline. Finite element method (FEM) is used to analyze the structural stresses including the dynamic properties of the reducers. The stresses including kinematic properties of the two reducers are compared to observe the properties of the designs. The analyzed results are applied to identify the allowable loads of the reducers in use. The reliabilities of the reducers in different loads are further calculated according to the variation of stress. The studied results are useful on engineering analysis and reliability evaluation for designing a speed reducer with high ratios.

Actin dynamics, architecture, and mechanics in cell motility.

PubMed

Blanchoin, Laurent; Boujemaa-Paterski, Rajaa; Sykes, Cécile; Plastino, Julie

2014-01-01

Tight coupling between biochemical and mechanical properties of the actin cytoskeleton drives a large range of cellular processes including polarity establishment, morphogenesis, and motility. This is possible because actin filaments are semi-flexible polymers that, in conjunction with the molecular motor myosin, can act as biological active springs or "dashpots" (in laymen's terms, shock absorbers or fluidizers) able to exert or resist against force in a cellular environment. To modulate their mechanical properties, actin filaments can organize into a variety of architectures generating a diversity of cellular organizations including branched or crosslinked networks in the lamellipodium, parallel bundles in filopodia, and antiparallel structures in contractile fibers. In this review we describe the feedback loop between biochemical and mechanical properties of actin organization at the molecular level in vitro, then we integrate this knowledge into our current understanding of cellular actin organization and its physiological roles.

A qualitative assessment of a random process proposed as an atmospheric turbulence model

NASA Technical Reports Server (NTRS)

Sidwell, K.

1977-01-01

A random process is formed by the product of two Gaussian processes and the sum of that product with a third Gaussian process. The resulting total random process is interpreted as the sum of an amplitude modulated process and a slowly varying, random mean value. The properties of the process are examined, including an interpretation of the process in terms of the physical structure of atmospheric motions. The inclusion of the mean value variation gives an improved representation of the properties of atmospheric motions, since the resulting process can account for the differences in the statistical properties of atmospheric velocity components and their gradients. The application of the process to atmospheric turbulence problems, including the response of aircraft dynamic systems, is examined. The effects of the mean value variation upon aircraft loads are small in most cases, but can be important in the measurement and interpretation of atmospheric turbulence data.

The mechanisms of plastic strain accommodation and post critical behavior of heterogeneous reactive composites subject to dynamic loading

NASA Astrophysics Data System (ADS)

Olney, Karl L.

The dynamic behavior of granular/porous and laminate reactive materials is of interest due to their practical applications; reactive structural components, reactive fragments, etc. The mesostructural properties control meso- and macro-scale dynamic behavior of these heterogeneous composites including the behavior during the post-critical stage of deformation. They heavily influence mechanisms of fragment generation and the in situ development of local hot spots, which act as sites of ignition in these materials. This dissertation concentrates on understanding the mechanisms of plastic strain accommodation in two representative reactive material systems with different heterogeneous mesostructrues: Aluminum-Tungsten granular/porous and Nickel-Aluminum laminate composites. The main focus is on the interpretation of results of the following dynamic experiments conducted at different strain and strain rates: drop weight tests, explosively expanded ring experiments, and explosively collapsed thick walled cylinder experiments. Due to the natural limitations in the evaluation of the mesoscale behavior of these materials experimentally and the large variation in the size scales between the mesostructural level and the sample, it is extremely difficult, if not impossible, to examine the mesoscale behavior in situ. Therefore, numerical simulations of the corresponding experiments are used as the main tool to explore material behavior at the mesoscale. Numerical models were developed to elucidate the mechanisms of plastic strain accommodation and post critical behavior in these heterogeneous composites subjected to dynamic loading. These simulations were able to reproduce the qualitative and quantitative features that were observable in the experiments and provided insight into the evolution of the mechanisms of plastic strain accommodation and post critical behavior in these materials with complex mesotructure. Additionally, these simulations provided a framework to examine the influence of various mesoscale properties such as the bonding of interfaces, the role of material properties, and the influence of mesoscale geometry. The results of this research are helpful in the design of material mesotructures conducive to the desirable behavior under dynamic loading.

Dynamical properties and extremes of Northern Hemisphere climate fields over the past 60 years

NASA Astrophysics Data System (ADS)

Faranda, Davide; Messori, Gabriele; Alvarez-Castro, M. Carmen; Yiou, Pascal

2017-12-01

Atmospheric dynamics are described by a set of partial differential equations yielding an infinite-dimensional phase space. However, the actual trajectories followed by the system appear to be constrained to a finite-dimensional phase space, i.e. a strange attractor. The dynamical properties of this attractor are difficult to determine due to the complex nature of atmospheric motions. A first step to simplify the problem is to focus on observables which affect - or are linked to phenomena which affect - human welfare and activities, such as sea-level pressure, 2 m temperature, and precipitation frequency. We make use of recent advances in dynamical systems theory to estimate two instantaneous dynamical properties of the above fields for the Northern Hemisphere: local dimension and persistence. We then use these metrics to characterize the seasonality of the different fields and their interplay. We further analyse the large-scale anomaly patterns corresponding to phase-space extremes - namely time steps at which the fields display extremes in their instantaneous dynamical properties. The analysis is based on the NCEP/NCAR reanalysis data, over the period 1948-2013. The results show that (i) despite the high dimensionality of atmospheric dynamics, the Northern Hemisphere sea-level pressure and temperature fields can on average be described by roughly 20 degrees of freedom; (ii) the precipitation field has a higher dimensionality; and (iii) the seasonal forcing modulates the variability of the dynamical indicators and affects the occurrence of phase-space extremes. We further identify a number of robust correlations between the dynamical properties of the different variables.

Las Palmeras Molecular Dynamics: A flexible and modular molecular dynamics code

NASA Astrophysics Data System (ADS)

Davis, Sergio; Loyola, Claudia; González, Felipe; Peralta, Joaquín

2010-12-01

Las Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible molecular dynamics (MD) code using interatomic potential functions. LPMD is able to perform equilibrium MD simulations of bulk crystalline solids, amorphous solids and liquids, as well as non-equilibrium MD (NEMD) simulations such as shock wave propagation, projectile impacts, cluster collisions, shearing, deformation under load, heat conduction, heterogeneous melting, among others, which involve unusual MD features like non-moving atoms and walls, unstoppable atoms with constant-velocity, and external forces like electric fields. LPMD is written in C++ as a compromise between efficiency and clarity of design, and its architecture is based on separate components or plug-ins, implemented as modules which are loaded on demand at runtime. The advantage of this architecture is the ability to completely link together the desired components involved in the simulation in different ways at runtime, using a user-friendly control file language which describes the simulation work-flow. As an added bonus, the plug-in API (Application Programming Interface) makes it possible to use the LPMD components to analyze data coming from other simulation packages, convert between input file formats, apply different transformations to saved MD atomic trajectories, and visualize dynamical processes either in real-time or as a post-processing step. Individual components, such as a new potential function, a new integrator, a new file format, new properties to calculate, new real-time visualizers, and even a new algorithm for handling neighbor lists can be easily coded, compiled and tested within LPMD by virtue of its object-oriented API, without the need to modify the rest of the code. LPMD includes already several pair potential functions such as Lennard-Jones, Morse, Buckingham, MCY and the harmonic potential, as well as embedded-atom model (EAM) functions such as the Sutton-Chen and Gupta potentials. Integrators to choose include Euler (if only for demonstration purposes), Verlet and Velocity Verlet, Leapfrog and Beeman, among others. Electrostatic forces are treated as another potential function, by default using the plug-in implementing the Ewald summation method. Program summaryProgram title: LPMD Catalogue identifier: AEHG_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHG_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 509 490 No. of bytes in distributed program, including test data, etc.: 6 814 754 Distribution format: tar.gz Programming language: C++ Computer: 32-bit and 64-bit workstation Operating system: UNIX RAM: Minimum 1024 bytes Classification: 7.7 External routines: zlib, OpenGL Nature of problem: Study of Statistical Mechanics and Thermodynamics of condensed matter systems, as well as kinetics of non-equilibrium processes in the same systems. Solution method: Equilibrium and non-equilibrium molecular dynamics method, Monte Carlo methods. Restrictions: Rigid molecules are not supported. Polarizable atoms and chemical bonds (proteins) either. Unusual features: The program is able to change the temperature of the simulation cell, the pressure, cut regions of the cell, color the atoms by properties, even during the simulation. It is also possible to fix the positions and/or velocity of groups of atoms. Visualization of atoms and some physical properties during the simulation. Additional comments: The program does not only perform molecular dynamics and Monte Carlo simulations, it is also able to filter and manipulate atomic configurations, read and write different file formats, convert between them, evaluate different structural and dynamical properties. Running time: 50 seconds on a 1000-step simulation of 4000 argon atoms, running on a single 2.67 GHz Intel processor.

Simulations of laser thrombolysis

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

Chapyak, E.J.; Godwin, R.P.

1999-03-01

The authors have shown that bubble expansion and collapse near the interface between two materials with modest property differences produces jet-like interpenetration of the two materials. The bubble dynamics at a water-viscous fluid interface is compared with that at the interface of water with a weak elastic-plastic material. The authors find that, despite rather similar behavior during bubble growth and the initial portion of bubble collapse, the terminal jetting behavior is quite different, even in direction. The elastic-plastic properties chosen realistically represent real and surrogate thrombus. Simulations using the elastic-plastic model quantitatively agree with laboratory thrombolysis mass removal experiments. Inmore » the earlier simulations of laboratory experiments, walls have been remote so as to not effect the dynamics. Here the authors present two-dimensional simulations of thrombolysis with water over elastic-plastic surrogate thrombus in a geometry representative of the clinical situation. The calculations include thin cylindrical elastic walls with properties and dimensions appropriate for arteries. The presence of these artery walls does not substantially change the interface jetting predicted in unconfined simulations.« less

Static and dynamic wetting behaviour of ionic liquids.

PubMed

Delcheva, Iliana; Ralston, John; Beattie, David A; Krasowska, Marta

2015-08-01

Ionic liquids (ILs) are a unique family of molecular liquids ('molten salts') that consist of a combination of bulky organic cations coupled to inorganic or organic anions. The net result of steric hindrance and strong hydrogen bonding between components results in a material that is liquid at room temperature. One can alter the properties of ionic liquids through chemical modification of anion and cation, thus tailoring the IL for a given application. One such property that can be controlled or selected is the wettability of an IL on a particular solid substrate. However, the study of wetting of ionic liquids is complicated by the care required for accurate and reproducible measurement, due to both the susceptibility of the IL properties to water content, as well as to the sensitivity of wettability measurements to the state of the solid surface. This review deals with wetting studies of ILs to date, including both static and dynamic wetting, as well as issues concerning line tension and the formation of precursor and wetting films. Copyright © 2014 Elsevier B.V. All rights reserved.

Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains

DOE PAGES

Lall-Ramnarine, Sharon I.; Zhao, Man; Rodriguez, Chanele; ...

2017-06-01

We used X-ray diffraction and molecular dynamics simulations to probe the structures of two families of ionic liquids containing oligoether tails on the cations. Imidazolium and pyrrolidinium bis(trifluoromethylsulfonyl)amide ILs with side chains ranging from 4 to 10 atoms in length, including both linear alkyl and oligo-ethylene oxide tails, were prepared. Furthermore, their physical properties, such as viscosity, conductivity and thermal profile, were measured and compared for systematic trends. Consistent with earlier literature, a single ether substituent substantially decreases the viscosity of pyrrolidinium and imidazolium ILs compared to their alkyl congeners. Remarkably, as the number of ether units in the pyrrolidiniummore » ILs increases there is hardly any increase in the viscosity, in contrast to alkylpyrrolidinium ILs where the viscosity increases steadily with chain length. Viscosities of imidazolium ether ILs increase with chain length but always remain well below their alkyl congeners. To complement the experimentally determined properties, molecular dynamics simulations were run on the two ILs with the longest ether chains. Our results point to specific aspects that could be useful for researchers designing ILs for specific applications.« less

Engineering responsive supramolecular biomaterials: Toward smart therapeutics.

PubMed

Webber, Matthew J

2016-09-01

Engineering materials using supramolecular principles enables generalizable and modular platforms that have tunable chemical, mechanical, and biological properties. Applying this bottom-up, molecular engineering-based approach to therapeutic design affords unmatched control of emergent properties and functionalities. In preparing responsive materials for biomedical applications, the dynamic character of typical supramolecular interactions facilitates systems that can more rapidly sense and respond to specific stimuli through a fundamental change in material properties or characteristics, as compared to cases where covalent bonds must be overcome. Several supramolecular motifs have been evaluated toward the preparation of "smart" materials capable of sensing and responding to stimuli. Triggers of interest in designing materials for therapeutic use include applied external fields, environmental changes, biological actuators, applied mechanical loading, and modulation of relative binding affinities. In addition, multistimuli-responsive routes can be realized that capture combinations of triggers for increased functionality. In sum, supramolecular engineering offers a highly functional strategy to prepare responsive materials. Future development and refinement of these approaches will improve precision in material formation and responsiveness, seek dynamic reciprocity in interactions with living biological systems, and improve spatiotemporal sensing of disease for better therapeutic deployment.

Quantum critical scaling near the antiferromagnetic quantum critical point in CeCu6-xPdx

NASA Astrophysics Data System (ADS)

Wu, Liusuo; Poudel, L.; May, A. F.; Nelson, W. L.; Gallagher, A.; Lai, Y.; Graf, D. E.; Besara, T.; Siegrist, T. M.; Baumbach, R.; Ehlers, G.; Podlesnyak, A. A.; Lumsden, M. D.; Mandrus, D.; Christianson, A. D.

A remarkable behavior of many quantum critical systems is the scaling of physical properties such as the dynamic susceptibility near a quantum critical point (QCP), where Fermi liquid physics usually break down. The quantum critical behavior in the vicinity of a QCP in metallic systems remains an important open question. In particular, a self-consistent universal scaling of both magnetic susceptibility and the specific heat remains missing for most cases. Recently, we have studied CeCu6-xTx (T =Au, Ag, Pd), which is a prototypical heavy fermion material that hosts an antiferromagnetic (AF) QCP. We have investigated the low temperature thermal properties including the specific heat and magnetic susceptibility. We also investigated the spin fluctuation spectrum at both critical doping and within the magnetically ordered phase. A key finding is the spin excitations exhibit a strong Ising character, resulting in the strong suppression of transverse fluctuations. A detailed scaling analysis of the quantum critical behaviors relating the thermodynamic properties to the dynamic susceptibility will be presented. DOE, ORNL LDRD.

Thermophysical property and pore structure evolution in stressed and non-stressed neutron irradiated IG-110 nuclear graphite

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

Snead, Lance; Contescu, Christian I.; Byun, Thak Sang

2016-08-01

The nuclear graphite, IG-110, was irradiated with and without a compressive load of 5 MPa at ~400 *C up to 9.3E25 n/m2 (E > 0.1 MeV). Following irradiation physical properties were studied to compare the effect of graphite irradiation on microstructure developed under compression and in stress-free conditions. Properties included: dimensional change, thermal conductivity, dynamic modulus, and CTE. The effect of stress on open internal porosity was determined through nitrogen adsorption. The IG-110 graphite experienced irradiation-induced creep that is differentiated from irradiation-induced swelling. Irradiation under stress resulted in somewhat greater thermal conductivity and coefficient of thermal expansion. While a significantmore » increase in dynamic modulus occurs, no differentiation between materials irradiated with and without compressive stress was observed. Nitrogen adsorption analysis suggests a difference in pore evolution in the 0.3e40 nm range for graphite irradiated with and without stress, but this evolution is seen to be a small contributor to the overall dimensional change.« less

Thermophysical property and pore structure evolution in stressed and non-stressed neutron irradiated IG-110 nuclear graphite

DOE PAGES

Snead, Lance L.; Contescu, C. I.; Byun, T. S.; ...

2016-04-23

The nuclear graphite, IG-110, was irradiated with and without a compressive load of 5 MPa at ~400 C up to 9.3x10 25 n/m 2 (E>0.1 MeV.) Following irradiation physical properties were studied to compare the effect of graphite irradiation on microstructure developed under compression and in stress-free condition. Properties included: dimensional change, thermal conductivity, dynamic modulus, and CTE. The effect of stress on open internal porosity was determined through nitrogen adsorption. The IG-110 graphite experienced irradiation-induced creep that is differentiated from irradiation-induced swelling. Irradiation under stress resulted in somewhat greater thermal conductivity and coefficient of thermal expansion. While a significantmore » increase in dynamic modulus occurs, no differentiation between materials irradiated with and without compressive stress was observed. Nitrogen adsorption analysis suggests a difference in pore evolution in the 0.3-40 nm range for graphite irradiated with and without stress, but this evolution is seen to be a small contributor to the overall dimensional change.« less

EFFECTS OF TRITIUM GAS EXPOSURE ON THE GLASS TRANSITION TEMPERATURE OF EPDM ELASTOMER AND ON THE CONDUCTIVITY OF POLYANILINE

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

Clark, E; Marie Kane, M

2008-12-12

Four formulations of EPDM (ethylene-propylene diene monomer) elastomer were exposed to tritium gas initially at one atmosphere and ambient temperature for between three and four months in closed containers. Material properties that were characterized include density, volume, mass, appearance, flexibility, and dynamic mechanical properties. The glass transition temperature was determined by analysis of the dynamic mechanical property data per ASTM standards. EPDM samples released significant amounts of gas when exposed to tritium, and the glass transition temperature increased by about 3 C. during the exposure. Effects of ultraviolet and gamma irradiation on the surface electrical conductivity of two types ofmore » polyaniline films are also documented as complementary results to planned tritium exposures. Future work will determine the effects of tritium gas exposure on the electrical conductivity of polyaniline films, to demonstrate whether such films can be used as a sensor to detect tritium. Surface conductivity was significantly reduced by irradiation with both gamma rays and ultraviolet light. The results of the gamma and UV experiments will be correlated with the tritium exposure results.« less

Analytical and experimental investigations of the oblique detonation wave engine concept

NASA Technical Reports Server (NTRS)

Menees, Gene P.; Adelman, Henry G.; Cambier, Jean-Luc

1990-01-01

Wave combustors, which include the oblique detonation wave engine (ODWE), are attractive propulsion concepts for hypersonic flight. These engines utilize oblique shock or detonation waves to rapidly mix, ignite, and combust the air-fuel mixture in thin zones in the combustion chamber. Benefits of these combustion systems include shorter and lighter engines which require less cooling and can provide thrust at higher Mach numbers than conventional scramjets. The wave combustor's ability to operate at lower combustor inlet pressures may allow the vehicle to operate at lower dynamic pressures which could lessen the heating loads on the airframe. The research program at NASA-Ames includes analytical studies of the ODWE combustor using Computational Fluid Dynamics (CFD) codes which fully couple finite rate chemistry with fluid dynamics. In addition, experimental proof-of-concept studies are being performed in an arc heated hypersonic wind tunnel. Several fuel injection design were studied analytically and experimentally. In-stream strut fuel injectors were chosen to provide good mixing with minimal stagnation pressure losses. Measurements of flow field properties behind the oblique wave are compared to analytical predictions.

Quasi-Static and Dynamic Response Characteristics of F-4 Bias-Ply and Radial-Belted Main Gear Tires

NASA Technical Reports Server (NTRS)

Davis, Pamela A.

1997-01-01

An investigation was conducted at Langley Research Center to determine the quasi-static and dynamic response characteristics of F-4 military fighter 30x11.5-14.5/26PR bias-ply and radial-belted main gear tires. Tire properties were measured by the application of vertical, lateral, and fore-and-aft loads. Mass moment-of-inertia data were also obtained. The results of the study include quasi-static load-deflection curves, free-vibration time-history plots, energy loss associated with hysteresis, stiffness and damping characteristics, footprint geometry, and inertia properties of each type of tire. The difference between bias-ply and radial-belted tire construction is given, as well as the advantages and disadvantages of each tire design. Three simple damping models representing viscous, structural, and Coulomb friction are presented and compared with the experimental data. The conclusions discussed contain a summary of test observations.

Molecular dynamics simulations of methane hydrate using polarizable force fields

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

Jiang, H.N.; Jordan, K.D.; Taylor, C.E.

2007-06-14

Molecular dynamics simulations of methane hydrate have been carried out using the polarizable AMOEBA and COS/G2 force fields. Properties calculated include the temperature dependence of the lattice constant, the OC and OO radial distribution functions, and the vibrational spectra. Both the AMOEBA and COS/G2 force fields are found to successfully account for the available experimental data, with overall somewhat better agreement with experiment being found for the AMOEBA model. Comparison is made with previous results obtained using TIP4P and SPC/E effective two-body force fields and the polarizable TIP4P-FQ force field, which allows for in-plane polarization only. Significant differences are foundmore » between the properties calculated using the TIP4P-FQ model and those obtained using the other models, indicating an inadequacy of restricting explicit polarization to in-plane onl« less

Towards 3rd generation organic tandem solar cells with 20% efficiency: Accelerated discovery and rational design of carbon-based photovoltaic materials through massive distributed volunteer computing

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

Aspuru-Guzik, Alan

2016-11-04

Clean, affordable, and renewable energy sources are urgently needed to satisfy the 10s of terawatts (TW) energy need of human beings. Solar cells are one promising choice to replace traditional energy sources. Our broad efforts have expanded the knowledge of possible donor materials for organic photovoltaics, while increasing access of our results to the world through the Clean Energy Project database (www.molecularspace.org). Machine learning techniques, including Gaussian Processes have been used to calibrate frontier molecular orbital energies, and OPV bulk properties (open-circuit voltage, percent conversion efficiencies, and short-circuit current). This grant allowed us to delve into the solid-state properties ofmore » OPVs (charge-carrier dynamics). One particular example allowed us to predict charge-carrier dynamics and make predictions about future hydrogen-bonded materials.« less

Molecular dynamics simulations of the surface tension and structure of salt solutions and clusters.

PubMed

Sun, Lu; Li, Xin; Hede, Thomas; Tu, Yaoquan; Leck, Caroline; Ågren, Hans

2012-03-15

Sodium halides, which are abundant in sea salt aerosols, affect the optical properties of aerosols and are active in heterogeneous reactions that cause ozone depletion and acid rain problems. Interfacial properties, including surface tension and halide anion distributions, are crucial issues in the study of the aerosols. We present results from molecular dynamics simulations of water solutions and clusters containing sodium halides with the interatomic interactions described by a conventional force field. The simulations reproduce experimental observations that sodium halides increase the surface tension with respect to pure water and that iodide anions reach the outermost layer of water clusters or solutions. It is found that the van der Waals interactions have an impact on the distribution of the halide anions and that a conventional force field with optimized parameters can model the surface tension of the salt solutions with reasonable accuracy. © 2012 American Chemical Society

Accessory factors promote AlfA-dependent plasmid segregation by regulating filament nucleation, disassembly, and bundling

PubMed Central

Polka, Jessica K.; Kollman, Justin M.; Mullins, R. Dyche

2014-01-01

In bacteria, some plasmids are partitioned to daughter cells by assembly of actin-like proteins (ALPs). The best understood ALP, ParM, has a core set of biochemical properties that contributes to its function, including dynamic instability, spontaneous nucleation, and bidirectional elongation. AlfA, an ALP that pushes plasmids apart in Bacillus, relies on a different set of underlying properties to segregate DNA. AlfA elongates unidirectionally and is not dynamically unstable; its assembly and disassembly are regulated by a cofactor, AlfB. Free AlfB breaks up AlfA bundles and promotes filament turnover. However, when AlfB is bound to the centromeric DNA sequence, parN, it forms a segrosome complex that nucleates and stabilizes AlfA filaments. When reconstituted in vitro, this system creates polarized, motile comet tails that associate by antiparallel filament bundling to form bipolar, DNA-segregating spindles. PMID:24481252

Dynamic performance of accommodating intraocular lenses in a negative feedback control system: a simulation-based study.

PubMed

Schor, Clifton M; Bharadwaj, Shrikant R; Burns, Christopher D

2007-07-01

A dynamic model of ocular accommodation is used to simulate the stability and dynamic performance of accommodating intraocular lenses (A-IOLs) that replace the hardened natural ocular lens that is unable to change focus. Accommodation simulations of an older eye with A-IOL materials having biomechanical properties of a younger eye illustrate overshoots and oscillations resulting from decreased visco-elasticity of the A-IOL. Stable dynamics of an A-IOL are restored by adaptation of phasic and tonic neural-control properties of accommodation. Simulations indicate that neural control must be recalibrated to avoid unstable dynamic accommodation with A-IOLs. An interactive web-model of A-IOL illustrating these properties is available at http://schorlab.berkeley.edu.

Decompositions of large-scale biological systems based on dynamical properties.

PubMed

Soranzo, Nicola; Ramezani, Fahimeh; Iacono, Giovanni; Altafini, Claudio

2012-01-01

Given a large-scale biological network represented as an influence graph, in this article we investigate possible decompositions of the network aimed at highlighting specific dynamical properties. The first decomposition we study consists in finding a maximal directed acyclic subgraph of the network, which dynamically corresponds to searching for a maximal open-loop subsystem of the given system. Another dynamical property investigated is strong monotonicity. We propose two methods to deal with this property, both aimed at decomposing the system into strongly monotone subsystems, but with different structural characteristics: one method tends to produce a single large strongly monotone component, while the other typically generates a set of smaller disjoint strongly monotone subsystems. Original heuristics for the methods investigated are described in the article. altafini@sissa.it

Effect of microstructure on static and dynamic mechanical properties of high strength steels

NASA Astrophysics Data System (ADS)

Qu, Jinbo

The high speed deformation behavior of a commercially available dual phase (DP) steel was studied by means of split Hopkinson bar apparatus in shear punch (25m/s) and tension (1000s-1) modes with an emphasis on the influence of microstructure. The cold rolled sheet material was subjected to a variety of heat treatment conditions to produce several different microstructures, namely ferrite plus pearlite, ferrite plus bainite and/or acicular ferrite, ferrite plus bainite and martensite, and ferrite plus different fractions of martensite. Static properties (0.01mm/s for shear punch and 0.001s -1 for tension) of all the microstructures were also measured by an MTS hydraulic machine and compared to the dynamic properties. The effects of low temperature tempering and bake hardening were investigated for some ferrite plus martensite microstructures. In addition, two other materials, composition designed as high strength low alloy (HSLA) steel and transformation induced plasticity (TRIP) steel, were heat treated and tested to study the effect of alloy chemistry on the microstructure and property relationship. A strong effect of microstructure on both static and dynamic properties and on the relationship between static and dynamic properties was observed. According to the variation of dynamic factor with static strength, three groups of microstructures with three distinct behaviors were identified, i.e. classic dual phase (ferrite plus less than 50% martensite), martensite-matrix dual phase (ferrite plus more than 50% martensite), and non-dual phase (ferrite plus non-martensite). Under the same static strength level, the dual phase microstructure was found to absorb more dynamic energy than other microstructures. It was also observed that the general dependence of microstructure on static and dynamic property relationship was not strongly influenced by chemical composition, except the ferrite plus martensite microstructures generated by the TRIP chemistry, which exhibited much better dynamic factor values. This may suggest that solid solution strengthening should be more utilized in the design of crashworthy dual phase steels.

Functional Roles of Slow Enzyme Conformational Changes in Network Dynamics

PubMed Central

Wu, Zhanghan; Xing, Jianhua

2012-01-01

Extensive studies from different fields reveal that many macromolecules, especially enzymes, show slow transitions among different conformations. This phenomenon is named such things as dynamic disorder, heterogeneity, hysteretic or mnemonic enzymes across these different fields, and has been directly demonstrated by single molecule enzymology and NMR studies recently. We analyzed enzyme slow conformational changes in the context of regulatory networks. A single enzymatic reaction with slow conformational changes can filter upstream network noises, and can either resonantly respond to the system stimulus at certain frequencies or respond adaptively for sustained input signals of the network fluctuations. It thus can serve as a basic functional motif with properties that are normally for larger intermolecular networks in the field of systems biology. We further analyzed examples including enzymes functioning against pH fluctuations, metabolic state change of Artemia embryos, and kinetic insulation of fluctuations in metabolic networks. The study also suggests that hysteretic enzymes may be building blocks of synthetic networks with various properties such as narrow-banded filtering. The work fills the missing gap between studies on enzyme biophysics and network level dynamics, and reveals that the coupling between the two is functionally important; it also suggests that the conformational dynamics of some enzymes may be evolutionally selected. PMID:23009855

More Than Filaments and Cores: Statistical Study of Structure Formation and Dynamics in Nearby Molecular Clouds

NASA Astrophysics Data System (ADS)

Chen, How-Huan; Goodman, Alyssa

2018-01-01

In the past decade, multiple attempts at understanding the connection between filaments and star forming cores have been made using observations across the entire epectrum. However, the filaments and the cores are usually treated as predefined--and well-defined--entities, instead of structures that often come at different sizes, shapes, with substantially different dynamics, and inter-connected at different scales. In my dissertation, I present an array of studies using different statistical methods, including the dendrogram and the probability distribution function (PDF), of structures at different size scales within nearby molecular clouds. These structures are identified using observations of different density tracers, and where possible, in the multi-dimensional parameter space of key dynamic properties--the LSR velocity, the velocity dispersion, and the column density. The goal is to give an overview of structure formation in nearby star-forming clouds, as well as of the dynamics in these structures. I find that the overall statistical properties of a larger structure is often the summation/superposition of sub-structures within, and that there could be significant variations due to local physical processes. I also find that the star formation process within molecular clouds could in fact take place in a non-monolithic manner, connecting potentially merging and/or transient structures, at different scales.

Characterization methods for liquid interfacial layers

NASA Astrophysics Data System (ADS)

Javadi, A.; Mucic, N.; Karbaschi, M.; Won, J. Y.; Lotfi, M.; Dan, A.; Ulaganathan, V.; Gochev, G.; Makievski, A. V.; Kovalchuk, V. I.; Kovalchuk, N. M.; Krägel, J.; Miller, R.

2013-05-01

Liquid interfaces are met everywhere in our daily life. The corresponding interfacial properties and their modification play an important role in many modern technologies. Most prominent examples are all processes involved in the formation of foams and emulsions, as they are based on a fast creation of new surfaces, often of an immense extension. During the formation of an emulsion, for example, all freshly created and already existing interfaces are permanently subject to all types of deformation. This clearly entails the need of a quantitative knowledge on relevant dynamic interfacial properties and their changes under conditions pertinent to the technological processes. We report on the state of the art of interfacial layer characterization, including the determination of thermodynamic quantities as base line for a further quantitative analysis of the more important dynamic interfacial characteristics. Main focus of the presented work is on the experimental possibilities available at present to gain dynamic interfacial parameters, such as interfacial tensions, adsorbed amounts, interfacial composition, visco-elastic parameters, at shortest available surface ages and fastest possible interfacial perturbations. The experimental opportunities are presented along with examples for selected systems and theoretical models for a best data analysis. We also report on simulation results and concepts of necessary refinements and developments in this important field of interfacial dynamics.

From microjoules to megajoules and kilobars to gigabars: Probing matter at extreme states of deformation

NASA Astrophysics Data System (ADS)

Remington, Bruce A.; Rudd, Robert E.; Wark, Justin S.

2015-09-01

Over the past 3 decades, there has been an exponential increase in work done in the newly emerging field of matter at extreme states of deformation and compression. This accelerating progress is due to the confluence of new experimental facilities, experimental techniques, theory, and simulations. Regimes of science hitherto thought out of reach in terrestrial settings are now being accessed routinely. High-pressure macroscopic states of matter are being experimentally studied on high-power lasers and pulsed power facilities, and next-generation light sources are probing the quantum response of matter at the atomic level. Combined, this gives experimental access to the properties and dynamics of matter from femtoseconds to microseconds in time scale and from kilobars to gigabars in pressure. There are a multitude of new regimes of science that are now accessible in laboratory settings. Examples include planetary formation dynamics, asteroid and meteor impact dynamics, space hardware response to hypervelocity dust and debris impacts, nuclear reactor component response to prolonged exposure to radiation damage, advanced research into light weight armor, capsule dynamics in inertial confinement fusion research, and the basic high energy density properties of matter. We review highlights and advances in this rapidly developing area of science and research.

Structural Properties of Human IAPP Dimer in Membrane Environment Studied by All-Atom Molecular Dynamics Simulations.

PubMed

Liu, Na; Duan, Mojie; Yang, Minghui

2017-08-11

The aggregation of human islet amyloid polypeptide (hIAPP) can damage the membrane of the β-cells in the pancreatic islets and induce type 2 diabetes (T2D). Growing evidences indicated that the major toxic species are small oligomers of IAPP. Due to the fast aggregation nature, it is hard to characterize the structures of IAPP oligomers by experiments, especially in the complex membrane environment. On the other side, molecular dynamics simulation can provide atomic details of the structure and dynamics of the aggregation of IAPP. In this study, all-atom bias-exchange metadynamics (BE-Meta) and unbiased molecular dynamics simulations were employed to study the structural properties of IAPP dimer in the membranes environments. A number of intermediates, including α-helical states, β-sheet states, and fully disordered states, are identified. The formation of N-terminal β-sheet structure is prior to the C-terminal β-sheet structure towards the final fibril-like structures. The α-helical intermediates have lower propensity in the dimeric hIAPP and are off-pathway intermediates. The simulations also demonstrate that the β-sheet intermediates induce more perturbation on the membrane than the α-helical and disordered states and thus pose higher disruption ability.

Recent progress in the microscopic description of small and large amplitude collective motion

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

Lacroix, D., E-mail: lacroix@ipno.in2p3.fr; Tanimura, Y.; Ayik, S.

2015-10-15

Dynamical mean-field theory has recently attracted much interests to provide a unified framework for the description of many aspects of nuclear dynamics [1, 2, 3, 4, 5] (for recent reviews see [6, 7]). In particular, the inclusion of pairing correlation has opened new perspectives [8, 9, 10, 11, 12]. A summary of recent applications including giant resonances and transfer reactions will be made in this talk [13, 14, 15, 16]. While new progresses have been made with the use of sophisticated effective interactions and the development of symmetry unrestricted applications, mean-field dynamics suffer from the poor treatment of quantum fluctuationsmore » in collective space. As a consequence, these theories are successful in describing average properties of many different experimental observations but generally fail to account realistically for the width of experimental distribution. The increase of predictive power of dynamical mean-field theory is facing the difficulty of going beyond the independent particle or quasi-particle picture. Nevertheless, in the last decade, novel methods have been proposed to prepare the next generation of microscopic mean-field codes able to account for both average properties and fluctuations around the average. A review of recent progresses in this direction as well as recent applications to heavy-ion collisions will be given [17, 18].« less

Predicting Upwelling Radiance on the West Florida Shelf

DTIC Science & Technology

2006-03-31

National Science Foundation . The chemical and biological model includes the ability to simulate multiple groups of phytoplankton, multiple limiting nutrients, spectral light harvesting by phytoplankton, multiple particulate and dissolved degradational pools of organic material, and non-stoichometric carbon, nitrogen, phosphorus, silica, and iron dynamics. It also includes a complete spectral light model for the prediction of Inherent Optical Properties (IOPs). The coupling of the predicted IOP model (Ecosim 2.0) with robust radiative transfer model (Ecolight

Vegetation of Upper Coastal Plain Depression Wetlands: Environmental Templates and Wetland Dynamics Within A Landscape Framework

Treesearch

Diane De Steven; Maureen M. Toner

2004-01-01

Reference wetlands play an important role in efforts to protect wetlands and assess wetland condition. Because wetland vegetation integrates the influence of many ecological factors, a useful reference system would identify natural vegetation types and include models relating vegetation to important regional geomorphic, hydrologic, and geochemical properties. Across...

Electrically Reconfigurable Liquid Crystalline Mirrors (Postprint)

DTIC Science & Technology

2018-04-24

preparation of a structurally chiral polymer stabilizing network that enforces anchoring of a low-molar- mass liquid crystalline media with positive...crystals (LCs). The distinctive responses detailed here are enabled by the preparation of a structurally chiral polymer stabilizing network that enforces ...aerospace systems . Dynamic changes to optical material properties including absorption, diffraction, reflection, and scatter have been the subject to

Mechanical design handbook for elastomers. [the design of elastomer dampers for application in rotating machinery

NASA Technical Reports Server (NTRS)

Darlow, M.; Zorzi, E.

1981-01-01

A comprehensive guide for the design of elastomer dampers for application in rotating machinery is presented. Theoretical discussions, a step by step procedure for the design of elastomer dampers, and detailed examples of actual elastomer damper applications are included. Dynamic and general physical properties of elastomers are discussed along with measurement techniques.

Social determinants of health inequalities: towards a theoretical perspective using systems science.

PubMed

Jayasinghe, Saroj

2015-08-25

A systems approach offers a novel conceptualization to natural and social systems. In recent years, this has led to perceiving population health outcomes as an emergent property of a dynamic and open, complex adaptive system. The current paper explores these themes further and applies the principles of systems approach and complexity science (i.e. systems science) to conceptualize social determinants of health inequalities. The conceptualization can be done in two steps: viewing health inequalities from a systems approach and extending it to include complexity science. Systems approach views health inequalities as patterns within the larger rubric of other facets of the human condition, such as educational outcomes and economic development. This anlysis requires more sophisticated models such as systems dynamic models. An extension of the approach is to view systems as complex adaptive systems, i.e. systems that are 'open' and adapt to the environment. They consist of dynamic adapting subsystems that exhibit non-linear interactions, while being 'open' to a similarly dynamic environment of interconnected systems. They exhibit emergent properties that cannot be estimated with precision by using the known interactions among its components (such as economic development, political freedom, health system, culture etc.). Different combinations of the same bundle of factors or determinants give rise to similar patterns or outcomes (i.e. property of convergence), and minor variations in the initial condition could give rise to widely divergent outcomes. Novel approaches using computer simulation models (e.g. agent-based models) would shed light on possible mechanisms as to how factors or determinants interact and lead to emergent patterns of health inequalities of populations.

Energetic Consistency and Coupling of the Mean and Covariance Dynamics

NASA Technical Reports Server (NTRS)

Cohn, Stephen E.

2008-01-01

The dynamical state of the ocean and atmosphere is taken to be a large dimensional random vector in a range of large-scale computational applications, including data assimilation, ensemble prediction, sensitivity analysis, and predictability studies. In each of these applications, numerical evolution of the covariance matrix of the random state plays a central role, because this matrix is used to quantify uncertainty in the state of the dynamical system. Since atmospheric and ocean dynamics are nonlinear, there is no closed evolution equation for the covariance matrix, nor for the mean state. Therefore approximate evolution equations must be used. This article studies theoretical properties of the evolution equations for the mean state and covariance matrix that arise in the second-moment closure approximation (third- and higher-order moment discard). This approximation was introduced by EPSTEIN [1969] in an early effort to introduce a stochastic element into deterministic weather forecasting, and was studied further by FLEMING [1971a,b], EPSTEIN and PITCHER [1972], and PITCHER [1977], also in the context of atmospheric predictability. It has since fallen into disuse, with a simpler one being used in current large-scale applications. The theoretical results of this article make a case that this approximation should be reconsidered for use in large-scale applications, however, because the second moment closure equations possess a property of energetic consistency that the approximate equations now in common use do not possess. A number of properties of solutions of the second-moment closure equations that result from this energetic consistency will be established.

Thin-film diffusion brazing of titanium alloys

NASA Technical Reports Server (NTRS)

Mikus, E. B.

1972-01-01

A thin film diffusion brazing technique for joining titanium alloys by use of a Cu intermediate is described. The method has been characterized in terms of static and dynamic mechanical properties on Ti-6Al-4V alloy. These include tensile, fracture toughness, stress corrosion, shear, corrosion fatigue, mechanical fatigue and acoustic fatigue. Most of the properties of titanium joints formed by thin film diffusion brazing are equal or exceed base metal properties. The advantages of thin film diffusion brazing over solid state diffusion bonding and brazing with conventional braze alloys are discussed. The producibility advantages of this process over others provide the potential for producing high efficiency joints in structural components of titanium alloys for the minimum cost.

How the Dynamics of a Supramolecular Polymer Determines Its Dynamic Adaptivity and Stimuli-Responsiveness: Structure-Dynamics-Property Relationships From Coarse-Grained Simulations.

PubMed

Torchi, Andrea; Bochicchio, Davide; Pavan, Giovanni M

2018-04-12

The rational design of supramolecular polymers that can adapt or respond in time to specific stimuli in a controlled way is interesting for many applications, but this requires understanding the molecular factors that make the material faster or slower in responding to the stimulus. To this end, it is necessary to study the dynamic adaptive properties at submolecular resolution, which is difficult at an experimental level. Here we show coarse-grained molecular dynamics simulations (<5 Å resolution) demonstrating how the dynamic adaptivity and stimuli responsiveness of a supramolecular polymer is controlled by the intrinsic dynamics of the assembly, which is in turn determined by the structure of the monomers. As a representative case, we focus on a water-soluble 1,3,5-benzenetricarboxamide (BTA) supramolecular polymer incorporating (charged) receptor monomers, experimentally seen to undergo dynamic clustering following the superselective binding to a multivalent recruiter. Our simulations show that the dynamic reorganization of the supramolecular structure proceeds via monomer diffusion on the dynamic fiber surface (exchange within the fiber). Rationally changing the structure of the monomers to make the fiber surface more or less dynamic allows tuning the rate of response to the stimulus and of supramolecular reconfiguration. Simple in silico experiments draw a structure-dynamics-property relationship revealing the key factors underpinning the dynamic adaptivity and stimuli-responsiveness of these supramolecular polymers. We come out with clear evidence that to master the bioinspired properties of these fibers, it is necessary to control their intrinsic dynamics, while the high-resolution of our molecular models permits us to show how.

Oscillations and Multiple Equilibria in Microvascular Blood Flow.

PubMed

Karst, Nathaniel J; Storey, Brian D; Geddes, John B

2015-07-01

We investigate the existence of oscillatory dynamics and multiple steady-state flow rates in a network with a simple topology and in vivo microvascular blood flow constitutive laws. Unlike many previous analytic studies, we employ the most biologically relevant models of the physical properties of whole blood. Through a combination of analytic and numeric techniques, we predict in a series of two-parameter bifurcation diagrams a range of dynamical behaviors, including multiple equilibria flow configurations, simple oscillations in volumetric flow rate, and multiple coexistent limit cycles at physically realizable parameters. We show that complexity in network topology is not necessary for complex behaviors to arise and that nonlinear rheology, in particular the plasma skimming effect, is sufficient to support oscillatory dynamics similar to those observed in vivo.

Ionization-potential depression and dynamical structure factor in dense plasmas

NASA Astrophysics Data System (ADS)

Lin, Chengliang; Röpke, Gerd; Kraeft, Wolf-Dietrich; Reinholz, Heidi

2017-07-01

The properties of a bound electron system immersed in a plasma environment are strongly modified by the surrounding plasma. The modification of an essential quantity, the ionization energy, is described by the electronic and ionic self-energies, including dynamical screening within the framework of the quantum statistical theory. Introducing the ionic dynamical structure factor as the indicator for the ionic microfield, we demonstrate that ionic correlations and fluctuations play a critical role in determining the ionization potential depression. This is, in particular, true for mixtures of different ions with large mass and charge asymmetry. The ionization potential depression is calculated for dense aluminum plasmas as well as for a CH plasma and compared to the experimental data and more phenomenological approaches used so far.

Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

NASA Technical Reports Server (NTRS)

Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

Modeling the Thermodynamic Properties of the Inner Comae of Comets

NASA Astrophysics Data System (ADS)

Boice, Daniel C.

2017-10-01

Introduction: Modeling is central to understand the important properties of the cometary environment. We have developed a comet model, SUISEI, that self-consistently includes the relevant physicochemical processes within a global modeling framework, from the porous subsurface layers of the nucleus to the interaction with the solar wind. Our goal is to gain valuable insights into the intrinsic properties of cometary nuclei so we can better understand observations and in situ measurements. SUISEI includes a multifluid, reactive gas dynamics simulation of the dusty coma (ComChem) and a suite of other coupled numerical simulations. This model has been successfully applied to a variety of comets in previous studies over the past three decades. We present results from a quantitative study of the thermodynamic properties and chemistry of cometary comae as a function of cometocentric and heliocentric distance to aid in interpretation of observations and in situ measurements of comets.Results and Discussion: ComChem solves the fluid dynamic equations for the mass, momentum, and energy of three neutral fluids (H, H2, and the heavier bulk fluid), ions, and electrons. In the inner coma, the gas expands, cools, accelerates, and undergoes many photolytic and gas-phase chemical reactions tracking hundreds of sibling species. The code handles the transition to free molecular flow and describes the spatial distribution of species in the coma of a comet. Variations of neutral gas temperature and velocity with cometocentric distance and heliocentric distance for a comet approaching the Sun from 2.5 to 0.3 AU are presented. Large increases in the gas temperatures (>400 K) due to photolytic heating in the coma within ~0.5 AU are noted, with dramatic effects on the chemistry, optical depth, and other coma properties. Results are compared to observations when available.Conclusions: SUISEI has proven to be a unique and valuable model to understand the relevant physical processes and properties of small Solar System bodies, including near-Sun comets and asteroids.Acknowledgments: This work was supported by FAPESP under Grant No. 2015/03176-8 and the National Science Foundation Planetary Astronomy Program Grant No. 0908529.

Validation of a Laboratory Method for Evaluating Dynamic Properties of Reconstructed Equine Racetrack Surfaces

PubMed Central

Setterbo, Jacob J.; Chau, Anh; Fyhrie, Patricia B.; Hubbard, Mont; Upadhyaya, Shrini K.; Symons, Jennifer E.; Stover, Susan M.

2012-01-01

Background Racetrack surface is a risk factor for racehorse injuries and fatalities. Current research indicates that race surface mechanical properties may be influenced by material composition, moisture content, temperature, and maintenance. Race surface mechanical testing in a controlled laboratory setting would allow for objective evaluation of dynamic properties of surface and factors that affect surface behavior. Objective To develop a method for reconstruction of race surfaces in the laboratory and validate the method by comparison with racetrack measurements of dynamic surface properties. Methods Track-testing device (TTD) impact tests were conducted to simulate equine hoof impact on dirt and synthetic race surfaces; tests were performed both in situ (racetrack) and using laboratory reconstructions of harvested surface materials. Clegg Hammer in situ measurements were used to guide surface reconstruction in the laboratory. Dynamic surface properties were compared between in situ and laboratory settings. Relationships between racetrack TTD and Clegg Hammer measurements were analyzed using stepwise multiple linear regression. Results Most dynamic surface property setting differences (racetrack-laboratory) were small relative to surface material type differences (dirt-synthetic). Clegg Hammer measurements were more strongly correlated with TTD measurements on the synthetic surface than the dirt surface. On the dirt surface, Clegg Hammer decelerations were negatively correlated with TTD forces. Conclusions Laboratory reconstruction of racetrack surfaces guided by Clegg Hammer measurements yielded TTD impact measurements similar to in situ values. The negative correlation between TTD and Clegg Hammer measurements confirms the importance of instrument mass when drawing conclusions from testing results. Lighter impact devices may be less appropriate for assessing dynamic surface properties compared to testing equipment designed to simulate hoof impact (TTD). Potential Relevance Dynamic impact properties of race surfaces can be evaluated in a laboratory setting, allowing for further study of factors affecting surface behavior under controlled conditions. PMID:23227183

Peculiarities of Vibration Characteristics of Amorphous Ices

NASA Astrophysics Data System (ADS)

Gets, Kirill V.; Subbotin, Oleg S.; Belosludov, Vladimir R.

2012-03-01

Dynamic properties of low (LDA), high (HDA) and very high (VHDA) density amorphous ices were investigated within the approach based on Lattice Dynamics simulations. In this approach, we assume that the short-range molecular order mainly determines the dynamic and thermodynamic properties of amorphous ices. Simulation cell of 512 water molecules with periodical boundary conditions and disordering allows us to study dynamical properties and dispersion curves in the Brillouin zone of pseudo-crystal. Existence of collective phenomena in amorphous ices which is usual for crystals but anomalous for disordered phase was confirmed in our simulations. Molecule amplitudes of delocalized (collective) as well as localized vibrations have been considered.

Inclusion of Regional Poroelastic Material Properties Better Predicts Biomechanical Behavior of Lumbar Discs Subjected to Dynamic Loading

PubMed Central

Williams, Jamie R.; Natarajan, Raghu N.; Andersson, Gunnar B.J.

2009-01-01

Understanding the relationship between repetitive lifting and the breakdown of disc tissue over several years of exposure is difficult to study in vivo and in vitro. The aim of this investigation was to develop a three-dimensional poroelastic finite element model of a lumbar motion segment that reflects the biological properties and behaviors of in vivo disc tissues including swelling pressure due to the proteoglycans and strain dependent permeability and porosity. It was hypothesized that when modeling the annulus, prescribing tissue specific material properties will not be adequate for studying the in vivo loading and unloading behavior of the disc. Rather, regional variations of these properties, which are known to exist within the annulus, must also be included. Finite element predictions were compared to in vivo measurements published by Tyrrell et al., (Tyrrell et al., 1985) of percent change in total stature for two loading protocols, short-term creep loading and standing recovery and short-term cyclic loading with standing recovery. The model in which the regional variations of material properties in the annulus had been included provided an overall better prediction of the in vivo behavior as compared to the model in which the annulus properties were assumed to be homogenous. This model will now be used to study the relationship between repetitive lifting and disc degeneration. PMID:17156786

Local Variation of Hashtag Spike Trains and Popularity in Twitter

PubMed Central

Sanlı, Ceyda; Lambiotte, Renaud

2015-01-01

We draw a parallel between hashtag time series and neuron spike trains. In each case, the process presents complex dynamic patterns including temporal correlations, burstiness, and all other types of nonstationarity. We propose the adoption of the so-called local variation in order to uncover salient dynamical properties, while properly detrending for the time-dependent features of a signal. The methodology is tested on both real and randomized hashtag spike trains, and identifies that popular hashtags present regular and so less bursty behavior, suggesting its potential use for predicting online popularity in social media. PMID:26161650

Geometric, Kinematic and Radiometric Aspects of Image-Based Measurements

NASA Technical Reports Server (NTRS)

Liu, Tianshu

2002-01-01

This paper discusses theoretical foundations of quantitative image-based measurements for extracting and reconstructing geometric, kinematic and dynamic properties of observed objects. New results are obtained by using a combination of methods in perspective geometry, differential geometry. radiometry, kinematics and dynamics. Specific topics include perspective projection transformation. perspective developable conical surface, perspective projection under surface constraint, perspective invariants, the point correspondence problem. motion fields of curves and surfaces. and motion equations of image intensity. The methods given in this paper arc useful for determining morphology and motion fields of deformable bodies such as elastic bodies. viscoelastic mediums and fluids.

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

NASA Technical Reports Server (NTRS)

Trinh, E. H.

1985-01-01

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

Molecular simulation study of dynamical properties of room temperature ionic liquids with carbon pieces

DOE PAGES

Feng, Guang; Zhao, Wei; Cummings, Peter T.; ...

2016-03-29

Room temperature ionic liquids (RTILs) with dispersed carbon pieces exhibit distinctive physiochemical properties. In order to explore the molecular mechanism, RTILs/carbon pieces mixture we investigated it by molecular dynamics (MD) simulation in this work. Rigid and flexible carbon pieces in the form of graphene with different thicknesses and carbon nanotubes in different sizes were dispersed in a representative RTIL 1-butyl-3-methyl-imidazolium dicyanamide ([Bmim][DCA]). Our study demonstrated that the diffusion coefficients of RTILs in the presence of flexible carbons are similar to those of bulk RTILs at varying temperatures, which is in contrast to the decreased diffusion of RTILs in the presencemore » of rigid carbons. In addition, interfacial ion number density at rigid carbon surfaces was higher than that at flexible ones, which is correlated with the accessible external surface area of carbon pieces. The life time of cation-anion pair in the presence of carbon pieces also exhibited a dependence on carbon flexibility. RTILs with dispersed rigid carbon pieces showed longer ion pair life time than those with flexible ones, in consistence with the observation in diffusion coefficients. Furthermore, this work highlights the necessity of including the carbon flexibility when performing MD simulation of RTILs in the presence of dispersed carbon pieces in order to obtain the reliable dynamical and interfacial structural properties.« less

Minimal models of electric potential oscillations in non-excitable membranes.

PubMed

Perdomo, Guillermo; Hernández, Julio A

2010-01-01

Sustained oscillations in the membrane potential have been observed in a variety of cellular and subcellular systems, including several types of non-excitable cells and mitochondria. For the plasma membrane, these electrical oscillations have frequently been related to oscillations in intracellular calcium. For the inner mitochondrial membrane, in several cases the electrical oscillations have been attributed to modifications in calcium dynamics. As an alternative, some authors have suggested that the sustained oscillations in the mitochondrial membrane potential induced by some metabolic intermediates depends on the direct effect of internal protons on proton conductance. Most theoretical models developed to interpret oscillations in the membrane potential integrate several transport and biochemical processes. Here we evaluate whether three simple dynamic models may constitute plausible representations of electric oscillations in non-excitable membranes. The basic mechanism considered in the derivation of the models is based upon evidence obtained by Hattori et al. for mitochondria and assumes that an ionic species (i.e., the proton) is transported via passive and active transport systems between an external and an internal compartment and that the ion affects the kinetic properties of transport by feedback regulation. The membrane potential is incorporated via its effects on kinetic properties. The dynamic properties of two of the models enable us to conclude that they may represent alternatives enabling description of the generation of electrical oscillations in membranes that depend on the transport of a single ionic species.

Electron-hole liquid in semiconductors and low-dimensional structures

NASA Astrophysics Data System (ADS)

Sibeldin, N. N.

2017-11-01

The condensation of excitons into an electron-hole liquid (EHL) and the main EHL properties in bulk semiconductors and low-dimensional structures are considered. The EHL properties in bulk materials are discussed primarily in qualitative terms based on the experimental results obtained for germanium and silicon. Some of the experiments in which the main EHL thermodynamic parameters (density and binding energy) have been obtained are described and the basic factors that determine these parameters are considered. Topics covered include the effect of external perturbations (uniaxial strain and magnetic field) on EHL stability; phase diagrams for a nonequilibrium exciton-gas-EHL system; information on the size and concentration of electron-hole drops (EHDs) under various experimental conditions; the kinetics of exciton condensation and of recombination in the exciton-gas-EHD system; dynamic EHD properties and the motion of EHDs under the action of external forces; the properties of giant EHDs that form in potential wells produced by applying an inhomogeneous strain to the crystal; and effects associated with the drag of EHDs by nonequilibrium phonons (phonon wind), including the dynamics and formation of an anisotropic spatial structure of the EHD cloud. In discussing EHLs in low-dimensional structures, a number of studies are reviewed on the observation and experimental investigation of phenomena such as spatially indirect (dipolar) electron-hole and exciton (dielectric) liquids in GaAs/AlGaAs structures with double quantum wells (QWs), EHDs containing only a few electron-hole pairs (dropletons), EHLs in type-I silicon QWs, and spatially direct and dipolar EHLs in type-II silicon-germanium heterostructures.

Measurement properties of existing clinical assessment methods evaluating scapular positioning and function. A systematic review.

PubMed

Larsen, Camilla Marie; Juul-Kristensen, Birgit; Lund, Hans; Søgaard, Karen

2014-10-01

The aims were to compile a schematic overview of clinical scapular assessment methods and critically appraise the methodological quality of the involved studies. A systematic, computer-assisted literature search using Medline, CINAHL, SportDiscus and EMBASE was performed from inception to October 2013. Reference lists in articles were also screened for publications. From 50 articles, 54 method names were identified and categorized into three groups: (1) Static positioning assessment (n = 19); (2) Semi-dynamic (n = 13); and (3) Dynamic functional assessment (n = 22). Fifteen studies were excluded for evaluation due to no/few clinimetric results, leaving 35 studies for evaluation. Graded according to the COnsensus-based Standards for the selection of health Measurement INstruments (COSMIN checklist), the methodological quality in the reliability and validity domains was "fair" (57%) to "poor" (43%), with only one study rated as "good". The reliability domain was most often investigated. Few of the assessment methods in the included studies that had "fair" or "good" measurement property ratings demonstrated acceptable results for both reliability and validity. We found a substantially larger number of clinical scapular assessment methods than previously reported. Using the COSMIN checklist the methodological quality of the included measurement properties in the reliability and validity domains were in general "fair" to "poor". None were examined for all three domains: (1) reliability; (2) validity; and (3) responsiveness. Observational evaluation systems and assessment of scapular upward rotation seem suitably evidence-based for clinical use. Future studies should test and improve the clinimetric properties, and especially diagnostic accuracy and responsiveness, to increase utility for clinical practice.

Magnetic properties and core electron binding energies of liquid water

NASA Astrophysics Data System (ADS)

Galamba, N.; Cabral, Benedito J. C.

2018-01-01

The magnetic properties and the core and inner valence electron binding energies of liquid water are investigated. The adopted methodology relies on the combination of molecular dynamics and electronic structure calculations. Born-Oppenheimer molecular dynamics with the Becke and Lee-Yang-Parr functionals for exchange and correlation, respectively, and includes an empirical correction (BLYP-D3) functional and classical molecular dynamics with the TIP4P/2005-F model were carried out. The Keal-Tozer functional was applied for predicting magnetic shielding and spin-spin coupling constants. Core and inner valence electron binding energies in liquid water were calculated with symmetry adapted cluster-configuration interaction. The relationship between the magnetic shielding constant σ(17O), the role played by the oxygen atom as a proton acceptor and donor, and the tetrahedral organisation of liquid water are investigated. The results indicate that the deshielding of the oxygen atom in water is very dependent on the order parameter (q) describing the tetrahedral organisation of the hydrogen bond network. The strong sensitivity of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between σ(17O) and the energy gap between the 1a1[O1s] (core) and the 2a1 (inner valence) orbitals of water. Although several studies discussed the eventual connection between magnetic properties and core electron binding energies, such a correlation could not be clearly established. Here, we demonstrate that for liquid water this correlation exists although involving the gap between electron binding energies of core and inner valence orbitals.

Tris(trimethylsilyl)silane as a co-initiator for dental adhesive: Photo-polymerization kinetics and dynamic mechanical property

PubMed Central

Song, Linyong; Ye, Qiang; Ge, Xueping; Misra, Anil; Spencer, Paulette

2017-01-01

Objectives The purpose of this study was to evaluate the polymerization behavior of a model dentin adhesive with tris(trimethylsilyl)silane (TTMSS) as a co-initiator, and to investigate the polymerization kinetics and mechanical properties of copolymers in dry and wet conditions. Methods A co-monomer mixture based on HEMA/BisGMA (45/55, w/w) was used as a model dentin adhesive. The photoinitiator system included camphorquinone (CQ) as the photosensitizer and the co-initiator was ethyl-4-(dimethylamino) benzoate (EDMAB) or TTMSS. Iodonium salt, diphenyliodonium hexafluorophosphate (DPIHP) serving as a catalyst, was selectively added into the adhesive formulations. The control and the experimental formulations were characterized with regard to the degree of conversion (DC) and dynamic mechanical properties under dry and wet conditions. Results In two-component photoinitiator system (CQ/TTMSS), with an increase of TTMSS concentration, the polymerization rate and DC of C═C double bond increased, and showed a dependence on the irradiation time and curing light intensity. The copolymers that contained the three-component photoinitiator system (CQ/TTMSS/DPIHP) showed similar dynamic mechanical properties, under both dry and wet conditions, to the EDMAB-containing system. Significance The DC of formulations using TTMSS as co-initiator showed a strong dependence on irradiation time. With the addition of TTMSS, the maximum polymerization rate can be adjusted and the network structure became more homogenous. The results indicated that the TTMSS could be used as a substitute for amine-type co-initiator in visible-light induced free radical polymerization of methacrylate-based dentin adhesives. PMID:26616688

Assessment of structural, thermal, and mechanical properties of portlandite through molecular dynamics simulations

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

Hajilar, Shahin, E-mail: shajilar@iastate.edu; Shafei, Behrouz, E-mail: shafei@iastate.edu

The structural, thermal, and mechanical properties of portlandite, the primary solid phase of ordinary hydrated cement paste, are investigated using the molecular dynamics method. To understand the effects of temperature on the structural properties of portlandite, the coefficients of thermal expansion of portlandite are determined in the current study and validated with what reported from the experimental tests. The atomic structure of portlandite equilibrated at various temperatures is then subjected to uniaxial tensile strains in the three orthogonal directions and the stress-strain curves are developed. Based on the obtained results, the effect of the direction of straining on the mechanicalmore » properties of portlandite is investigated in detail. Structural damage analysis is performed to reveal the failure mechanisms in different directions. The energies of the fractured surfaces are calculated in different directions and compared to those of the ideal surfaces available in the literature. The key mechanical properties, including tensile strength, Young's modulus, and fracture strain, are extracted from the stress-strain curves. The sensitivity of the obtained mechanical properties to temperature and strain rate is then explored in a systematic way. This leads to valuable information on how the structural and mechanical properties of portlandite are affected under various exposure conditions and loading rates. - Graphical abstract: Fracture mechanism of portlandite under uniaxial strain in the z-direction. - Highlights: • The structural, thermal, and mechanical properties of portlandite are investigated. • The coefficients of thermal expansion are determined. • The stress-strain relationships are studied in three orthogonal directions. • The effects of temperature and strain rate on mechanical properties are examined. • The plastic energy required for fracture in the crystalline structure is reported.« less

Effects of dynamic information in recognising facial expressions on dimensional and categorical judgments.

PubMed

Fujimura, Tomomi; Suzuki, Naoto

2010-01-01

We investigated the effects of dynamic information on decoding facial expressions. A dynamic face entailed a change from a neutral to a full-blown expression, whereas a static face included only the full-blown expression. Sixty-eight participants were divided into two groups, the dynamic condition and the static condition. The facial stimuli expressed eight kinds of emotions (excited, happy, calm, sleepy, sad, angry, fearful, and surprised) according to a dimensional perspective. Participants evaluated each facial stimulus using two methods, the Affect Grid (Russell et al, 1989 Personality and Social Psychology 29 497-510) and the forced-choice task, allowing for dimensional and categorical judgment interpretations. For activation ratings in dimensional judgments, the results indicated that dynamic calm faces, low-activation expressions were rated as less activated than static faces. For categorical judgments, dynamic excited, happy, and fearful faces, which are high- and middle-activation expressions, had higher ratings than did those under the static condition. These results suggest that the beneficial effect of dynamic information depends on the emotional properties of facial expressions.

Extensions and evaluations of a general quantitative theory of forest structure and dynamics

PubMed Central

Enquist, Brian J.; West, Geoffrey B.; Brown, James H.

2009-01-01

Here, we present the second part of a quantitative theory for the structure and dynamics of forests under demographic and resource steady state. The theory is based on individual-level allometric scaling relations for how trees use resources, fill space, and grow. These scale up to determine emergent properties of diverse forests, including size–frequency distributions, spacing relations, canopy configurations, mortality rates, population dynamics, successional dynamics, and resource flux rates. The theory uniquely makes quantitative predictions for both stand-level scaling exponents and normalizations. We evaluate these predictions by compiling and analyzing macroecological datasets from several tropical forests. The close match between theoretical predictions and data suggests that forests are organized by a set of very general scaling rules. Our mechanistic theory is based on allometric scaling relations, is complementary to “demographic theory,” but is fundamentally different in approach. It provides a quantitative baseline for understanding deviations from predictions due to other factors, including disturbance, variation in branching architecture, asymmetric competition, resource limitation, and other sources of mortality, which are not included in the deliberately simplified theory. The theory should apply to a wide range of forests despite large differences in abiotic environment, species diversity, and taxonomic and functional composition. PMID:19363161

Dynamic rheological properties of dough as affected by amylases from various sources.

PubMed

Doğan, Ismail S

2002-12-01

The effect of alpha-amylases from cereal, fungal, and bacterial sources on dough dynamic rheological properties was investigated. Dynamic rheological study of flour-and-water doughs during resting period showed significant changes in dough rheological properties as a function of alpha-amylases. Addition of alpha-amylases caused a time-dependent decrease in G', storage modulus. The enzyme action on starch during baking increased viscous flow properties. These changes were temperature-dependent. The thermal inactivation temperature of alpha-amylase plays an important role in modification of starch. Rheological changes in dough will alter the machinability of the dough and the quality of end products.

Exploring warm dense matter using quantum molecular dynamics

NASA Astrophysics Data System (ADS)

Clérouin, J.; Mazevet, S.

2006-06-01

For dense plasmas produced in shock experiments, the influence of the media on the isolated atomic properties can no longer be treated as a perturbation and conventional atomic physics approaches usually fail. Recently, quantum molecular dynamics (QMD) has been used to successfully predict static, dynamical and optical properties in this regime within the framework of a first principle method. In this short report, we illustrate the usefulness of the method for dense plasmas with a few selected examples: the equation of state of liquid deuterium, the electrical properties of expanded metals, the optical properties of shocked insulators, and the interaction of femto-second lasers with gold thin films.

Strength/Brittleness Classification of Igneous Intact Rocks Based on Basic Physical and Dynamic Properties

NASA Astrophysics Data System (ADS)

Aligholi, Saeed; Lashkaripour, Gholam Reza; Ghafoori, Mohammad

2017-01-01

This paper sheds further light on the fundamental relationships between simple methods, rock strength, and brittleness of igneous rocks. In particular, the relationship between mechanical (point load strength index I s(50) and brittleness value S 20), basic physical (dry density and porosity), and dynamic properties (P-wave velocity and Schmidt rebound values) for a wide range of Iranian igneous rocks is investigated. First, 30 statistical models (including simple and multiple linear regression analyses) were built to identify the relationships between mechanical properties and simple methods. The results imply that rocks with different Schmidt hardness (SH) rebound values have different physicomechanical properties or relations. Second, using these results, it was proved that dry density, P-wave velocity, and SH rebound value provide a fine complement to mechanical properties classification of rock materials. Further, a detailed investigation was conducted on the relationships between mechanical and simple tests, which are established with limited ranges of P-wave velocity and dry density. The results show that strength values decrease with the SH rebound value. In addition, there is a systematic trend between dry density, P-wave velocity, rebound hardness, and brittleness value of the studied rocks, and rocks with medium hardness have a higher brittleness value. Finally, a strength classification chart and a brittleness classification table are presented, providing reliable and low-cost methods for the classification of igneous rocks.

Boundary conditions for the paleoenvironment: Chemical and Physical Processes in dense interstellar clouds

NASA Technical Reports Server (NTRS)

Irvine, W. M.; Schloerb, F. P.; Ziurys, L. M.

1986-01-01

The present research includes searches for important new interstellar constituents; observations relevant to differentiating between different models for the chemical processes that are important in the interstellar environment; and coordinated studies of the chemistry, physics, and dynamics of molecular clouds which are the sites or possible future sites of star formation. Recent research has included the detection and study of four new interstellar molecules; searches which have placed upper limits on the abundance of several other potential constituents of interstellar clouds; quantitative studies of comparative molecular abundances in different types of interstellar clouds; investigation of reaction pathways for astrochemistry from a comparison of theory and the observed abundance of related species such as isomers and isotopic variants; studies of possible tracers of energenic events related to star formation, including silicon and sulfur containing molecules; and mapping of physical, chemical, and dynamical properties over extended regions of nearby cold molecular clouds.

Frontiers of in situ electron microscopy

DOE PAGES

Zheng, Haimei; Zhu, Yimei; Meng, Shirley Ying

2015-01-01

In situ transmission electron microscopy (TEM) has become an increasingly important tool for materials characterization. It provides key information on the structural dynamics of a material during transformations and the correlation between structure and properties of materials. With the recent advances in instrumentation, including aberration corrected optics, sample environment control, the sample stage, and fast and sensitive data acquisition, in situ TEM characterization has become more and more powerful. In this article, a brief review of the current status and future opportunities of in situ TEM is included. It also provides an introduction to the six articles covered by inmore » this issue of MRS Bulletin explore the frontiers of in situ electron microscopy, including liquid and gas environmental TEM, dynamic four-dimensional TEM, nanomechanics, ferroelectric domain switching studied by in situ TEM, and state-of-the-art atomic imaging of light elements (i.e., carbon atoms) and individual defects.« less

Molecular Dynamics Simulation Of Novel Elastomer Nanocomposites: Structure Design And Property Prediction

NASA Astrophysics Data System (ADS)

Liu, Jun; Zhang, Liqun

In this talk, by employing molecular dynamics simulation, we aim to provide the structure design and property prediction of novel elastomer nanocomposites(ENCs), by considering three typical systems such as physical compounding, self-assembly and end-linked systems. We examine the dispersion, interfacial interaction and the resulting static and dynamic mechanical properties of each system. Emphasis is placed on how to tune the visco-elasticity and decrease the dynamic hysteresis loss of ENCs, by considering to introduce the flexible nanoparticles(NPs) with reversible mechanical deformation such as carbon nanosprings and graphene nanoribbon, or by achieving a homogeneous distribution of NPs in the elastomeric polymer matrix together with decreasing the mobility of the end-groups of polymer chains. In particular, the end-linked system exhibits both excellent static and dynamic mechanical properties, independent of the temperature. This novel ENCs could provide some useful guidances for the fabrication of high performance ENCs tailored for tire tread of green tires by cutting the fuel consumption.

Identifying and correcting non-Markov states in peptide conformational dynamics

NASA Astrophysics Data System (ADS)

Nerukh, Dmitry; Jensen, Christian H.; Glen, Robert C.

2010-02-01

Conformational transitions in proteins define their biological activity and can be investigated in detail using the Markov state model. The fundamental assumption on the transitions between the states, their Markov property, is critical in this framework. We test this assumption by analyzing the transitions obtained directly from the dynamics of a molecular dynamics simulated peptide valine-proline-alanine-leucine and states defined phenomenologically using clustering in dihedral space. We find that the transitions are Markovian at the time scale of ≈50 ps and longer. However, at the time scale of 30-40 ps the dynamics loses its Markov property. Our methodology reveals the mechanism that leads to non-Markov behavior. It also provides a way of regrouping the conformations into new states that now possess the required Markov property of their dynamics.

Experimental analysis and constitutive modelling of steel of A-IIIN strength class

NASA Astrophysics Data System (ADS)

Kruszka, Leopold; Janiszewski, Jacek

2015-09-01

Fundamentally important is the better understanding of behaviour of new building steels under impact loadings, including plastic deformations. Results of the experimental analysis in wide range of strain rates in compression at room temperature, as well as constitutive modelling for and B500SP structural steels of new A-IIIN Polish strength class, examined dynamically by split Hopkinson pressure bar technique at high strain rates, are presented in table and graphic forms. Dynamic mechanical characteristics of compressive strength for tested building structural steel are determined as well as dynamic mechanical properties of this material are compared with 18G2-b steel of A-II strength class, including effects of the shape of tested specimens, i.e. their slenderness. The paper focuses the attention on those experimental tests, their interpretation, and constitutive semi-empirical modelling of the behaviour of tested steels based on Johnson-Cook's model. Obtained results of analyses presented here are used for designing and numerical simulations of reinforced concrete protective structures.

Dynamic characterization of small fibers based on the flexural vibrations of a piezoelectric cantilever probe

NASA Astrophysics Data System (ADS)

Zhang, Xiaofei; Ye, Xuan; Li, Xide

2016-08-01

In this paper, we present a cantilever-probe system excited by a piezoelectric actuator, and use it to measure the dynamic mechanical properties of a micro- and nanoscale fiber. Coupling the fiber to the free end of the cantilever probe, we found the dynamic stiffness and damping coefficient of the fiber from the resonance frequency and the quality factor of the fiber-cantilever-probe system. The properties of Bacillus subtilis fibers measured using our proposed system agreed with tensile measurements, validating our method. Our measurements show that the piezoelectric actuator coupled to cantilever probe can be made equivalent to a clamped cantilever with an effective length, and calculated results show that the errors of measured natural frequency of the system can be ignored if the coupled fiber has an inclination angle of alignment of less than 10°. A sensitivity analysis indicates that the first or second resonant mode is the sensitive mode to test the sample’s dynamic stiffness, while the damping property has different sensitivities for the first four modes. Our theoretical analysis demonstrates that the double-cantilever probe is also an effective sensitive structure that can be used to perform dynamic loading and characterize dynamic response. Our method has the advantage of using amplitude-frequency curves to obtain the dynamic mechanical properties without directly measuring displacements and forces as in tensile tests, and it also avoids the effects of the complex surface structure and deformation presenting in contact resonance method. Our method is effective for measuring the dynamic mechanical properties of fiber-like one-dimensional (1D) materials.

Two is better than one; toward a rational design of combinatorial therapy.

PubMed

Chen, Sheng-Hong; Lahav, Galit

2016-12-01

Drug combination is an appealing strategy for combating the heterogeneity of tumors and evolution of drug resistance. However, the rationale underlying combinatorial therapy is often not well established due to lack of understandings of the specific pathways responding to the drugs, and their temporal dynamics following each treatment. Here we present several emerging trends in harnessing properties of biological systems for the optimal design of drug combinations, including the type of drugs, specific concentration, sequence of addition and the temporal schedule of treatments. We highlight recent studies showing different approaches for efficient design of drug combinations including single-cell signaling dynamics, adaption and pathway crosstalk. Finally, we discuss novel and feasible approaches that can facilitate the optimal design of combinatorial therapy. Copyright © 2016 Elsevier Ltd. All rights reserved.

A flexible and qualitatively stable model for cell cycle dynamics including DNA damage effects.

PubMed

Jeffries, Clark D; Johnson, Charles R; Zhou, Tong; Simpson, Dennis A; Kaufmann, William K

2012-01-01

This paper includes a conceptual framework for cell cycle modeling into which the experimenter can map observed data and evaluate mechanisms of cell cycle control. The basic model exhibits qualitative stability, meaning that regardless of magnitudes of system parameters its instances are guaranteed to be stable in the sense that all feasible trajectories converge to a certain trajectory. Qualitative stability can also be described by the signs of real parts of eigenvalues of the system matrix. On the biological side, the resulting model can be tuned to approximate experimental data pertaining to human fibroblast cell lines treated with ionizing radiation, with or without disabled DNA damage checkpoints. Together these properties validate a fundamental, first order systems view of cell dynamics. Classification Codes: 15A68.

Endoplasmic Reticulum-Plasma Membrane Contact Sites.

PubMed

Saheki, Yasunori; De Camilli, Pietro

2017-06-20

The endoplasmic reticulum (ER) has a broad localization throughout the cell and forms direct physical contacts with all other classes of membranous organelles, including the plasma membrane (PM). A number of protein tethers that mediate these contacts have been identified, and study of these protein tethers has revealed a multiplicity of roles in cell physiology, including regulation of intracellular Ca 2+ dynamics and signaling as well as control of lipid traffic and homeostasis. In this review, we discuss the cross talk between the ER and the PM mediated by direct contacts. We review factors that tether the two membranes, their properties, and their dynamics in response to the functional state of the cell. We focus in particular on the role of ER-PM contacts in nonvesicular lipid transport between the two bilayers mediated by lipid transfer proteins.

Convergence and reproducibility in molecular dynamics simulations of the DNA duplex d(GCACGAACGAACGAACGC).

PubMed

Galindo-Murillo, Rodrigo; Roe, Daniel R; Cheatham, Thomas E

2015-05-01

The structure and dynamics of DNA are critically related to its function. Molecular dynamics simulations augment experiment by providing detailed information about the atomic motions. However, to date the simulations have not been long enough for convergence of the dynamics and structural properties of DNA. Molecular dynamics simulations performed with AMBER using the ff99SB force field with the parmbsc0 modifications, including ensembles of independent simulations, were compared to long timescale molecular dynamics performed with the specialized Anton MD engine on the B-DNA structure d(GCACGAACGAACGAACGC). To assess convergence, the decay of the average RMSD values over longer and longer time intervals was evaluated in addition to assessing convergence of the dynamics via the Kullback-Leibler divergence of principal component projection histograms. These molecular dynamics simulations-including one of the longest simulations of DNA published to date at ~44μs-surprisingly suggest that the structure and dynamics of the DNA helix, neglecting the terminal base pairs, are essentially fully converged on the ~1-5μs timescale. We can now reproducibly converge the structure and dynamics of B-DNA helices, omitting the terminal base pairs, on the μs time scale with both the AMBER and CHARMM C36 nucleic acid force fields. Results from independent ensembles of simulations starting from different initial conditions, when aggregated, match the results from long timescale simulations on the specialized Anton MD engine. With access to large-scale GPU resources or the specialized MD engine "Anton" it is possible for a variety of molecular systems to reproducibly and reliably converge the conformational ensemble of sampled structures. This article is part of a Special Issue entitled: Recent developments of molecular dynamics. Copyright © 2014. Published by Elsevier B.V.

The failure of earthquake failure models

USGS Publications Warehouse

Gomberg, J.

2001-01-01

In this study I show that simple heuristic models and numerical calculations suggest that an entire class of commonly invoked models of earthquake failure processes cannot explain triggering of seismicity by transient or "dynamic" stress changes, such as stress changes associated with passing seismic waves. The models of this class have the common feature that the physical property characterizing failure increases at an accelerating rate when a fault is loaded (stressed) at a constant rate. Examples include models that invoke rate state friction or subcritical crack growth, in which the properties characterizing failure are slip or crack length, respectively. Failure occurs when the rate at which these grow accelerates to values exceeding some critical threshold. These accelerating failure models do not predict the finite durations of dynamically triggered earthquake sequences (e.g., at aftershock or remote distances). Some of the failure models belonging to this class have been used to explain static stress triggering of aftershocks. This may imply that the physical processes underlying dynamic triggering differs or that currently applied models of static triggering require modification. If the former is the case, we might appeal to physical mechanisms relying on oscillatory deformations such as compaction of saturated fault gouge leading to pore pressure increase, or cyclic fatigue. However, if dynamic and static triggering mechanisms differ, one still needs to ask why static triggering models that neglect these dynamic mechanisms appear to explain many observations. If the static and dynamic triggering mechanisms are the same, perhaps assumptions about accelerating failure and/or that triggering advances the failure times of a population of inevitable earthquakes are incorrect.

Fluctuating Nonlinear Spring Model of Mechanical Deformation of Biological Particles

PubMed Central

Kononova, Olga; Snijder, Joost; Kholodov, Yaroslav; Marx, Kenneth A.; Wuite, Gijs J. L.; Roos, Wouter H.; Barsegov, Valeri

2016-01-01

The mechanical properties of virus capsids correlate with local conformational dynamics in the capsid structure. They also reflect the required stability needed to withstand high internal pressures generated upon genome loading and contribute to the success of important events in viral infectivity, such as capsid maturation, genome uncoating and receptor binding. The mechanical properties of biological nanoparticles are often determined from monitoring their dynamic deformations in Atomic Force Microscopy nanoindentation experiments; but a comprehensive theory describing the full range of observed deformation behaviors has not previously been described. We present a new theory for modeling dynamic deformations of biological nanoparticles, which considers the non-linear Hertzian deformation, resulting from an indenter-particle physical contact, and the bending of curved elements (beams) modeling the particle structure. The beams’ deformation beyond the critical point triggers a dynamic transition of the particle to the collapsed state. This extreme event is accompanied by a catastrophic force drop as observed in the experimental or simulated force (F)-deformation (X) spectra. The theory interprets fine features of the spectra, including the nonlinear components of the FX-curves, in terms of the Young’s moduli for Hertzian and bending deformations, and the structural damage dependent beams’ survival probability, in terms of the maximum strength and the cooperativity parameter. The theory is exemplified by successfully describing the deformation dynamics of natural nanoparticles through comparing theoretical curves with experimental force-deformation spectra for several virus particles. This approach provides a comprehensive description of the dynamic structural transitions in biological and artificial nanoparticles, which is essential for their optimal use in nanotechnology and nanomedicine applications. PMID:26821264

Advances in first-principles calculations of thermodynamic properties of planetary materials (Invited)

NASA Astrophysics Data System (ADS)

Wilson, H. F.

2013-12-01

First-principles atomistic simulation is a vital tool for understanding the properties of materials at the high-pressure high-temperature conditions prevalent in giant planet interiors, but properties such as solubility and phase boundaries are dependent on entropy, a quantity not directly accessible in simulation. Determining entropic properties from atomistic simulations is a difficult problem typically requiring a time-consuming integration over molecular dynamics trajectories. Here I will describe recent advances in first-principles thermodynamic calculations which substantially increase the simplicity and efficiency of thermodynamic integration and make entropic properties more readily accessible. I will also describe the use of first-principles thermodynamic calculations for understanding problems including core solubility in gas giants and superionic phase changes in ice giants, as well as future prospects for combining first-principles thermodynamics with planetary-scale models to help us understand the origin and consequences of compositional inhomogeneity in giant planet interiors.

A comparative assessment of different frequency based damage detection in unidirectional composite plates using MFC sensors

NASA Astrophysics Data System (ADS)

de Medeiros, Ricardo; Sartorato, Murilo; Vandepitte, Dirk; Tita, Volnei

2016-11-01

The basic concept of the vibration based damage identification methods is that the dynamic behaviour of a structure can change if damage occurs. Damage in a structure can alter the structural integrity, and therefore, the physical properties like stiffness, mass and/or damping may change. The dynamic behaviour of a structure is a function of these physical properties and will, therefore, directly be affected by the damage. The dynamic behaviour can be described in terms of time, frequency and modal domain parameters. The changes in these parameters (or properties derived from these parameters) are used as indicators of damage. Hence, this work has two main objectives. The first one is to provide an overview of the structural vibration based damage identification methods. For this purpose, a fundamental description of the structural vibration based damage identification problem is given, followed by a short literature overview of the damage features, which are commonly addressed. The second objective is to create a damage identification method for detection of the damage in composite structures. To aid in this process, two basic principles are discussed, namely the effect of the potential damage case on the dynamic behaviour, and the consequences involved with the information reduction in the signal processing. Modal properties from the structural dynamic output response are obtained. In addition, experimental and computational results are presented for the application of modal analysis techniques applied to composite specimens with and without damage. The excitation of the structures is performed using an impact hammer and, for measuring the output data, accelerometers as well as piezoelectric sensors. Finite element models are developed by shell elements, and numerical results are compared to experimental data, showing good correlation for the response of the specimens in some specific frequency range. Finally, FRFs are analysed using suitable metrics, including a new one, which are compared in terms of their capability for damage identification. The experimental and numerical results show that the vibration-based damage methods combined to the metrics can be used in Structural Health Monitoring (SHM) systems to identify the damage in the structure.

Application of Microrheology in Food Science.

PubMed

Yang, Nan; Lv, Ruihe; Jia, Junji; Nishinari, Katsuyoshi; Fang, Yapeng

2017-02-28

Microrheology provides a technique to probe the local viscoelastic properties and dynamics of soft materials at the microscopic level by observing the motion of tracer particles embedded within them. It is divided into passive and active microrheology according to the force exerted on the embedded particles. Particles are driven by thermal fluctuations in passive microrheology, and the linear viscoelasticity of samples can be obtained on the basis of the generalized Stokes-Einstein equation. In active microrheology, tracer particles are controlled by external forces, and measurements can be extended to the nonlinear regime. Microrheology techniques have many advantages such as the need for only small sample amounts and a wider measurable frequency range. In particular, microrheology is able to examine the spatial heterogeneity of samples at the microlevel, which is not possible using traditional rheology. Therefore, microrheology has considerable potential for studying the local mechanical properties and dynamics of soft matter, particularly complex fluids, including solutions, dispersions, and other colloidal systems. Food products such as emulsions, foams, or gels are complex fluids with multiple ingredients and phases. Their macroscopic properties, such as stability and texture, are closely related to the structure and mechanical properties at the microlevel. In this article, the basic principles and methods of microrheology are reviewed, and the latest developments and achievements of microrheology in the field of food science are presented.

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

Datta, Kaustuv; Neder, Reinhard B.; Chen, Jun

Revelation of unequivocal structural information at the atomic level for complex systems is uniquely important for deeper and generic understanding of the structure property connections and a key challenge in materials science. Here in this paper we report an experimental study of the local structure by applying total elastic scattering and Raman scattering analyses to an important non-relaxor ferroelectric solid solution exhibiting the so-called composition-induced morphotropic phase boundary (MPB), where concomitant enhancement of physical properties have been detected. The powerful combination of static and dynamic structural probes enabled us to derive direct correspondence between the atomic-level structural correlations and reportedmore » properties. The atomic pair distribution functions obtained from the neutron total scattering experiments were analysed through big-box atom-modelling implementing reverse Monte Carlo method, from which distributions of magnitudes and directions of off-centred cationic displacements were extracted. We found that an enhanced randomness of the displacement-directions for all ferroelectrically active cations combined with a strong dynamical coupling between the A- and B-site cations of the perovskite structure, can explain the abrupt amplification of piezoelectric response of the system near MPB. Finally, altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novel and bespoke materials.« less

RECONNECTION PROPERTIES OF LARGE-SCALE CURRENT SHEETS DURING CORONAL MASS EJECTION ERUPTIONS

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

Lynch, B. J.; Kazachenko, M. D.; Edmondson, J. K.

2016-07-20

We present a detailed analysis of the properties of magnetic reconnection at large-scale current sheets (CSs) in a high cadence version of the Lynch and Edmondson 2.5D MHD simulation of sympathetic magnetic breakout eruptions from a pseudostreamer source region. We examine the resistive tearing and break-up of the three main CSs into chains of X- and O-type null points and follow the dynamics of magnetic island growth, their merging, transit, and ejection with the reconnection exhaust. For each CS, we quantify the evolution of the length-to-width aspect ratio (up to ∼100:1), Lundquist number (∼10{sup 3}), and reconnection rate (inflow-to-outflow ratiosmore » reaching ∼0.40). We examine the statistical and spectral properties of the fluctuations in the CSs resulting from the plasmoid instability, including the distribution of magnetic island area, mass, and flux content. We show that the temporal evolution of the spectral index of the reconnection-generated magnetic energy density fluctuations appear to reflect global properties of the CS evolution. Our results are in excellent agreement with recent, high-resolution reconnection-in-a-box simulations even though our CSs’ formation, growth, and dynamics are intrinsically coupled to the global evolution of sequential sympathetic coronal mass ejection eruptions.« less

Modal Analysis of a Steel Radial Gate Exposed to Different Water Levels

NASA Astrophysics Data System (ADS)

Brusewicz, Krzysztof; Sterpejkowicz-Wersocki, Witold; Jankowski, Robert

2017-06-01

With the increase in water retention needs and planned river regulation, it might be important to investigate the dynamic resistance of vulnerable elements of hydroelectric power plants, including steelwater locks. The most frequent dynamic loads affecting hydroengineering structures in Poland include vibrations caused by heavy road and railway traffic, piling works and mining tremors. More destructive dynamic loads, including earthquakes, may also occur in our country, although their incidence is relatively low. However, given the unpredictable nature of such events, as well as serious consequences they might cause, the study of the seismic resistance of the steel water gate, as one of the most vulnerable elements of a hydroelectric power plant, seems to be important. In this study, a steel radial gate has been analyzed. As far as water gates are concerned, it is among the most popular solutions because of its relatively small weight, compared to plain gates. A modal analysis of the steel radial gate was conducted with the use of the FEM in the ABAQUS software. All structural members were modelled using shell elements with detailed geometry representing a real structure.Water was modelled as an added mass affecting the structure. Different water levels were used to determine the most vulnerable state of the working steel water gate. The results of the modal analysis allowed us to compare the frequencies and their eigenmodes in response to different loads, which is one of the first steps in researching the dynamic properties of steel water gates and their behaviour during extreme dynamic loads, including earthquakes.

Dynamic high pressure process for fabricating superconducting and permanent magnetic materials

DOEpatents

Nellis, William J.; Geballe, Theodore H.; Maple, M. Brian

1990-01-01

Shock wave formation of thin layers of materials with improved superconducting and permanent magnetic properties and improved microstructures. The material fabrication system includes a sandwiched structure including a powder material placed between two solid members to enable explosive shock consolidation. The two solid members are precooled to about 80.degree.-100.degree. K. to reduce the residual temperatures attained as a result of the shock wave treatment, and thereby increase the quench rate of the consolidated powder.

Dynamic high pressure process for fabricating superconducting and permanent magnetic materials

DOEpatents

Nellis, W.J.; Geballe, T.H.; Maple, M.B.

1990-03-13

Shock wave formation of thin layers of materials with improved superconducting and permanent magnetic properties and improved microstructures is disclosed. The material fabrication system includes a sandwiched structure including a powder material placed between two solid members to enable explosive shock consolidation. The two solid members are precooled to about 80--100 K to reduce the residual temperatures attained as a result of the shock wave treatment, and thereby increase the quench rate of the consolidated powder. 9 figs.

Summaries of FY 1995 geosciences research

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

NONE

1995-12-01

The summaries in this document, prepared by the investigators, describe the scope of the individual programs. The Geosciences Research Program includes research in geophysics, geochemistry, resource evaluation, solar-terrestrial interactions, and their subdivisions including earth dynamics, properties of earth materials, rock mechanics, underground imaging, rock-fluid interactions, continental scientific drilling, geochemical transport, solar/atmospheric physics, and modeling, with emphasis on the interdisciplinary areas. All such research is related either direct or indirect to the Department of Energy`s long-range technological needs.

Efficient implementation of a real-time estimation system for thalamocortical hidden Parkinsonian properties

NASA Astrophysics Data System (ADS)

Yang, Shuangming; Deng, Bin; Wang, Jiang; Li, Huiyan; Liu, Chen; Fietkiewicz, Chris; Loparo, Kenneth A.

2017-01-01

Real-time estimation of dynamical characteristics of thalamocortical cells, such as dynamics of ion channels and membrane potentials, is useful and essential in the study of the thalamus in Parkinsonian state. However, measuring the dynamical properties of ion channels is extremely challenging experimentally and even impossible in clinical applications. This paper presents and evaluates a real-time estimation system for thalamocortical hidden properties. For the sake of efficiency, we use a field programmable gate array for strictly hardware-based computation and algorithm optimization. In the proposed system, the FPGA-based unscented Kalman filter is implemented into a conductance-based TC neuron model. Since the complexity of TC neuron model restrains its hardware implementation in parallel structure, a cost efficient model is proposed to reduce the resource cost while retaining the relevant ionic dynamics. Experimental results demonstrate the real-time capability to estimate thalamocortical hidden properties with high precision under both normal and Parkinsonian states. While it is applied to estimate the hidden properties of the thalamus and explore the mechanism of the Parkinsonian state, the proposed method can be useful in the dynamic clamp technique of the electrophysiological experiments, the neural control engineering and brain-machine interface studies.

Sequential visibility-graph motifs

NASA Astrophysics Data System (ADS)

Iacovacci, Jacopo; Lacasa, Lucas

2016-04-01

Visibility algorithms transform time series into graphs and encode dynamical information in their topology, paving the way for graph-theoretical time series analysis as well as building a bridge between nonlinear dynamics and network science. In this work we introduce and study the concept of sequential visibility-graph motifs, smaller substructures of n consecutive nodes that appear with characteristic frequencies. We develop a theory to compute in an exact way the motif profiles associated with general classes of deterministic and stochastic dynamics. We find that this simple property is indeed a highly informative and computationally efficient feature capable of distinguishing among different dynamics and robust against noise contamination. We finally confirm that it can be used in practice to perform unsupervised learning, by extracting motif profiles from experimental heart-rate series and being able, accordingly, to disentangle meditative from other relaxation states. Applications of this general theory include the automatic classification and description of physical, biological, and financial time series.

Generalized Scaling and the Master Variable for Brownian Magnetic Nanoparticle Dynamics

PubMed Central

Reeves, Daniel B.; Shi, Yipeng; Weaver, John B.

2016-01-01

Understanding the dynamics of magnetic particles can help to advance several biomedical nanotechnologies. Previously, scaling relationships have been used in magnetic spectroscopy of nanoparticle Brownian motion (MSB) to measure biologically relevant properties (e.g., temperature, viscosity, bound state) surrounding nanoparticles in vivo. Those scaling relationships can be generalized with the introduction of a master variable found from non-dimensionalizing the dynamical Langevin equation. The variable encapsulates the dynamical variables of the surroundings and additionally includes the particles’ size distribution and moment and the applied field’s amplitude and frequency. From an applied perspective, the master variable allows tuning to an optimal MSB biosensing sensitivity range by manipulating both frequency and field amplitude. Calculation of magnetization harmonics in an oscillating applied field is also possible with an approximate closed-form solution in terms of the master variable and a single free parameter. PMID:26959493

Physical properties of the benchmark models program supercritical wing

NASA Technical Reports Server (NTRS)

Dansberry, Bryan E.; Durham, Michael H.; Bennett, Robert M.; Turnock, David L.; Silva, Walter A.; Rivera, Jose A., Jr.

1993-01-01

The goal of the Benchmark Models Program is to provide data useful in the development and evaluation of aeroelastic computational fluid dynamics (CFD) codes. To that end, a series of three similar wing models are being flutter tested in the Langley Transonic Dynamics Tunnel. These models are designed to simultaneously acquire model response data and unsteady surface pressure data during wing flutter conditions. The supercritical wing is the second model of this series. It is a rigid semispan model with a rectangular planform and a NASA SC(2)-0414 supercritical airfoil shape. The supercritical wing model was flutter tested on a flexible mount, called the Pitch and Plunge Apparatus, that provides a well-defined, two-degree-of-freedom dynamic system. The supercritical wing model and associated flutter test apparatus is described and experimentally determined wind-off structural dynamic characteristics of the combined rigid model and flexible mount system are included.

Modeling Day-to-day Flow Dynamics on Degradable Transport Network

PubMed Central

Gao, Bo; Zhang, Ronghui; Lou, Xiaoming

2016-01-01

Stochastic link capacity degradations are common phenomena in transport network which can cause travel time variations and further can affect travelers’ daily route choice behaviors. This paper formulates a deterministic dynamic model, to capture the day-to-day (DTD) flow evolution process in the presence of degraded link capacity degradations. The aggregated network flow dynamics are driven by travelers’ study of uncertain travel time and their choice of risky routes. This paper applies the exponential-smoothing filter to describe travelers’ study of travel time variations, and meanwhile formulates risk attitude parameter updating equation to reflect travelers’ endogenous risk attitude evolution schema. In addition, this paper conducts theoretical analyses to investigate several significant mathematical characteristics implied in the proposed DTD model, including fixed point existence, uniqueness, stability and irreversibility. Numerical experiments are used to demonstrate the effectiveness of the DTD model and verify some important dynamic system properties. PMID:27959903

Relevance of Internal Friction and Structural Constraints for the Dynamics of Denatured Bovine Serum Albumin.

PubMed

Ameseder, Felix; Radulescu, Aurel; Holderer, Olaf; Falus, Peter; Richter, Dieter; Stadler, Andreas M

2018-05-17

A general property of disordered proteins is their structural expansion that results in a high molecular flexibility. The structure and dynamics of bovine serum albumin (BSA) denatured by guanidinium hydrochloride (GndCl) were investigated using small-angle neutron scattering (SANS) and neutron spin-echo spectroscopy (NSE). SANS experiments demonstrated the relevance of intrachain interactions for structural expansion. Using NSE experiments, we observed a high internal flexibility of denatured BSA in addition to center-of-mass diffusion detected by dynamic light scattering. Internal motions measured by NSE were described using concepts based on polymer theory. The contribution of residue-solvent friction was accounted for using the Zimm model including internal friction (ZIF). Disulfide bonds forming loops of amino acids of the peptide backbone have a major impact on internal dynamics that can be interpreted with a reduced set of Zimm modes.

Mathematical model for adaptive control system of ASEA robot at Kennedy Space Center

NASA Technical Reports Server (NTRS)

Zia, Omar

1989-01-01

The dynamic properties and the mathematical model for the adaptive control of the robotic system presently under investigation at Robotic Application and Development Laboratory at Kennedy Space Center are discussed. NASA is currently investigating the use of robotic manipulators for mating and demating of fuel lines to the Space Shuttle Vehicle prior to launch. The Robotic system used as a testbed for this purpose is an ASEA IRB-90 industrial robot with adaptive control capabilities. The system was tested and it's performance with respect to stability was improved by using an analogue force controller. The objective of this research project is to determine the mathematical model of the system operating under force feedback control with varying dynamic internal perturbation in order to provide continuous stable operation under variable load conditions. A series of lumped parameter models are developed. The models include some effects of robot structural dynamics, sensor compliance, and workpiece dynamics.

Ultra-Broadband Two-Dimensional Electronic Spectroscopy and Pump-Probe Microscopy of Molecular Systems

NASA Astrophysics Data System (ADS)

Spokoyny, Boris M.

Ultrafast spectroscopy offers an unprecedented view on the dynamic nature of chemical reactions. From charge transfer in semiconductors to folding and isomerization of proteins, these all important processes can now be monitored and in some instances even controlled on real, physical timescales. One of the biggest challenges of ultrafast science is the incredible energetic complexity of most systems. It is not uncommon to encounter macromolecules or materials with absorption spectra spanning significant portions of the visible spectrum. Monitoring a multitude of electronic and vibrational transitions, all dynamically interacting with each other on femtosecond timescales poses a truly daunting experimental task. The first part of this thesis deals with the development of a novel Two-Dimensional Electronic Spectroscopy (2DES) and its associated, advanced detection methodologies. Owing to its ultra-broadband implementation, this technique enables us to monitor femtosecond chemical dynamics that span the energetic landscape of the entire visible spectrum. In order to demonstrate the utility of our method, we apply it to two laser dye molecules, IR-144 and Cresyl Violet. Variation of photophysical properties on a microscopic scale in either man-made or naturally occurring systems can have profound implications on how we understand their macroscopic properties. Recently, inorganic hybrid perovskites have been tapped as the next generation solar energy harvesting materials. Their remarkable properties include low exciton binding energy, low exciton recombination rates and long carrier diffusion lengths. Nevertheless, considerable variability in device properties made with nearly identical preparation methods has puzzled the community. In the second part of this thesis we use non-linear pump probe microscopy to study the heterogeneous nature of femtosecond carrier dynamics in thin film perovskites. We show that the local morphology of the perovskite thin films has a profound influence on the underlying photophysics, opening new avenues for further optimization of device performance.

Active Polymers — Emergent Conformational and Dynamical Properties: A Brief Review

NASA Astrophysics Data System (ADS)

Winkler, Roland G.; Elgeti, Jens; Gompper, Gerhard

2017-10-01

Active matter exhibits a wealth of emerging nonequilibrium behaviours. A paradigmatic example is the interior of cells, where active components, such as the cytoskeleton, are responsible for its structural organization and the dynamics of the various components. Of particular interest are the properties of polymers and filaments. The intimate coupling of thermal and active noise, hydrodynamic interactions, and polymer conformations implies the emergence of novel structural and dynamical features. In this article, we review recent theoretical and simulation developments and results for the structural and dynamical properties of polymers exposed to activity. Two- and three-dimensional filaments are considered propelled by different mechanisms such as active Brownian particles or hydrodynamically-coupled force dipoles.

Analysis of dynamic properties for a composite robotic arm at intermediate strain rate

NASA Astrophysics Data System (ADS)

Lin, Jin-Chein

The dynamic mechanical properties of any structure are governed by the storage moduli representing the stiffness and loss moduli representing the internal damping capacity. The dynamic mechanical behavior of a graphite epoxy composite laminate in flexural vibration has been investigated. This study presents the results of a theoretical and experimental effort to determine the dynamic properties of multilaminate composites. The effects of fiber orientation and vibration frequency for both unidirectional tape and Kevlar fabric were studied both analytically and experimentally. Measurement of storage and loss moduli were presented for laminated double cantilever beams of fiber reinforced composite with frequency range from 8 to 1230 Hz (up to 5th mode).

Molecular dynamics simulation of water at mineral surfaces: Structure, dynamics, energetics and hydrogen bonding

NASA Astrophysics Data System (ADS)

Kalinichev, A. G.; Wang, J.; Kirkpatrick, R.

2006-05-01

Fundamental molecular-level understanding of the properties of aqueous mineral interfaces is of great importance for many geochemical and environmental systems. Interaction between water and mineral surfaces substantially affects the properties of both phases, including the reactivity and functionality of the substrate surface, and the structure, dynamics, and energetics of the near surface aqueous phase. Experimental studies of interfacial water structure and dynamics using surface-sensitive techniques such as sum-frequency vibrational spectroscopy or X-ray and neutron reflectivity are not always possible for many practically important substrates, and their results often require interpretation concerning the atomistic mechanisms responsible for the observed behavior. Molecular computer simulations can provide new insight into the underlying molecular- level relationships between the inorganic substrate structure and composition and the structure, ordering, and dynamics of interfacial water. We have performed a series of molecular dynamics (MD) computer simulations of aqueous interfaces with several silicates (quartz, muscovite, and talc) and hydroxides (brucite, portlandite, gibbsite, Ca/Al and Mg/Al double hydroxides) to quantify the effects of the substrate mineral structure and composition on the structural, transport, and thermodynamic properties of water on these mineral surfaces. Due to the prevalent effects of the development of well-interconnected H-bonding networks across the mineral- water interfaces, all the hydroxide surfaces (including a fully hydroxylated quartz surface) show very similar H2O density profiles perpendicular to the interface. However, the predominant orientations of the interfacial H2O molecules and their detailed 2-dimensional near-surface structure and dynamics parallel to the interface are quite different reflecting the differences in the substrate structural charge distribution and the density and orientations of the surface OH groups. The H2O density profiles and other structural and dynamic characteristics of water at the two siloxane surfaces are very different from each other and from the hydroxide surfaces, since the muscovite surface is negatively charged and hydrophilic, while the talc surface is electrostatically neutral and hydrophobic. In general, at hydrophilic neutral surfaces both donating and accepting H-bonds from the H2O molecules are contributing to the development of the interfacial H-bond network, whereas at hydrophilic but charged surfaces only accepting or donating H-bonds with H2O molecules are possible. At the hydrophobic talc surface H-bonds among H2O molecules dominate the interfacial H-bond network and the water-surface interactions are very weak. The first water layer at all substrates is well ordered parallel to the surface, reflecting substrate crystal structures and indicating the reduced translational and orientational mobility of interfacial H2O molecules. At longer time scale (~100ps) their dynamics can be decomposed into a slow, virtually frozen, regime due to the substrate- bound H2O and a faster regime of almost free water reflecting the dynamics far from the surface. At shorter times (>10ps) the two dynamical regimes are superimposed. The much higher ordering of interfacial water (compared to bulk liquid) can not be adequately described as simply "ice-like". To some extent, it rather resembles the behavior of supercooled water.

The Effects of the Interplay between Motor and Brownian Forces on the Rheology of Active Gels.

PubMed

Córdoba, Andrés

2018-04-19

Active gels perform key mechanical roles inside the cell, such as cell division, motion, and force sensing. The unique mechanical properties required to perform such functions arise from the interactions between molecular motors and semiflexible polymeric filaments. Molecular motors can convert the energy released in the hydrolysis of ATP into forces of up to piconewton magnitudes. Moreover, the polymeric filaments that form active gels are flexible enough to respond to Brownian forces but also stiff enough to support the large tensions induced by the motor-generated forces. Brownian forces are expected to have a significant effect especially at motor activities at which stable noncontractile in vitro active gels are prepared for rheological measurements. Here, a microscopic mean-field theory of active gels originally formulated in the limit of motor-dominated dynamics is extended to include Brownian forces. In the model presented here, Brownian forces are included accurately, at real room temperature, even in systems with high motor activity. It is shown that a subtle interplay, or competition, between motor-generated forces and Brownian forces has an important impact on the mass transport and rheological properties of active gels. The model predictions show that at low frequencies the dynamic modulus of active gels is determined mostly by motor protein dynamics. However, Brownian forces significantly increase the breadth of the relaxation spectrum and can affect the shape of the dynamic modulus over a wide frequency range even for ratios of motor to Brownian forces of more than a hundred. Since the ratio between motor and Brownian forces is sensitive to ATP concentration, the results presented here shed some light on how the transient mechanical response of active gels changes with varying ATP concentration.

A Categorization of Dynamic Analyzers

NASA Technical Reports Server (NTRS)

Lujan, Michelle R.

1997-01-01

Program analysis techniques and tools are essential to the development process because of the support they provide in detecting errors and deficiencies at different phases of development. The types of information rendered through analysis includes the following: statistical measurements of code, type checks, dataflow analysis, consistency checks, test data,verification of code, and debugging information. Analyzers can be broken into two major categories: dynamic and static. Static analyzers examine programs with respect to syntax errors and structural properties., This includes gathering statistical information on program content, such as the number of lines of executable code, source lines. and cyclomatic complexity. In addition, static analyzers provide the ability to check for the consistency of programs with respect to variables. Dynamic analyzers in contrast are dependent on input and the execution of a program providing the ability to find errors that cannot be detected through the use of static analysis alone. Dynamic analysis provides information on the behavior of a program rather than on the syntax. Both types of analysis detect errors in a program, but dynamic analyzers accomplish this through run-time behavior. This paper focuses on the following broad classification of dynamic analyzers: 1) Metrics; 2) Models; and 3) Monitors. Metrics are those analyzers that provide measurement. The next category, models, captures those analyzers that present the state of the program to the user at specified points in time. The last category, monitors, checks specified code based on some criteria. The paper discusses each classification and the techniques that are included under them. In addition, the role of each technique in the software life cycle is discussed. Familiarization with the tools that measure, model and monitor programs provides a framework for understanding the program's dynamic behavior from different, perspectives through analysis of the input/output data.

Dark and bright-state polaritons in triple- Λ EIT system

NASA Astrophysics Data System (ADS)

Selvan, Karthick

2018-04-01

Properties of polaritons in triple-Λ EIT system are investigated using Sawada-Brout-Chong method. The role of dark and bright-state polaritons in the dynamics of the system is studied in detail by including the decay of excited atomic levels. Time evolution of entanglement of single and three-photon EIT modes within the system is investigated to explain this study.

Light-water-reactor safety research program. Quarterly progress report, July--September 1975

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

Not Available

1975-01-01

Progress is summarized in the following research and development areas: (1) loss-of-coolant accident research; heat transfer and fluid dynamics; (2) transient fuel response and fission-product release; and (3) mechanical properties of Zircaloy containing oxygen. Also included is an appendix on Kinetics of Fission Gas and Volatile Fission-product Behavior under Transient Conditions in LWR Fuel.

Evaluating reclamation success: the ecological consideration-proceedings of a symposium; 1990 April 23-26; Charleston, WV.

Treesearch

Jeanne C. Chambers; Gary L. Wade; [Editors

1992-01-01

Includes 10 papers from a symposium organized to review what is know about the ecological principles that will govern the ultimate success or failure of all reclamation efforts on drastically disturbed lands. The papers cover four general areas: soil biological properties and nutrient cycling; vegetation dynamics; animal recolinization; and landscape-scale processes...

Best Practices for Operando Battery Experiments: Influences of X-ray Experiment Design on Observed Electrochemical Reactivity

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

Borkiewicz, O. J.; Wiaderek, Kamila M.; Chupas, Peter J.

Dynamic properties and multiscale complexities governing electrochemical energy storage in batteries are most ideally interrogated under simulated operating conditions within an electrochemical cell. We assess how electrochemical reactivity can be impacted by experiment design, including the X-ray measurements or by common features or adaptations of electrochemical cells that enable X-ray measurements.

Magnetic skyrmions

NASA Astrophysics Data System (ADS)

2018-06-01

Welcome to the special issue of Journal of Magnetism and Magnetic Materials on magnetic skyrmions. We are proud to present, with great pleasure, a timely collection of 9 original research articles on the recent hot topic "magnetic skyrmions" which studies the static and dynamic properties of skyrmions and the methods to control them in a variety of ways, including magnetic field, electric current and applied strain.

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

MUROKH,A.; FRIGOLA,P.; ET AL

We describe a diagnostics system developed, to measure exponential gain properties and the electron beam dynamics inside the strong focusing 4-m long undulator for the VISA (Visible to Infrared SASE Amplifier) FEL. The technical challenges included working inside the small undulator gap, optimizing the electron beam diagnostics in the high background environment of the spontaneous undulator radiation, multiplexing and transporting the photon beam. Initial results are discussed.

Mechanical, Thermal and Dynamic Mechanical Properties of PP/GF/xGnP Nanocomposites

NASA Astrophysics Data System (ADS)

Ashenai Ghasemi, F.; Ghorbani, A.; Ghasemi, I.

2017-03-01

The mechanical, thermal, and dynamic mechanical properties of ternary nanocomposites based on polypropylene, short glass fibers, and exfoliated graphene nanoplatelets were studied. To investigate the mechanical properties, uniaxial tensile and Charpy impact tests were carried out. To study the crystallinity of the compositions, a DSC test was performed. A dynamic mechanical analysis was used to characterize the storage modulus and loss factor (tan δ). The morphology of the composites was studied by a scanning electron microscope (SEM). The results obtained are presented in tables and graphics.

Matrix viscoplasticity and its shielding by active mechanics in microtissue models: experiments and mathematical modeling

NASA Astrophysics Data System (ADS)

Liu, Alan S.; Wang, Hailong; Copeland, Craig R.; Chen, Christopher S.; Shenoy, Vivek B.; Reich, Daniel H.

2016-09-01

The biomechanical behavior of tissues under mechanical stimulation is critically important to physiological function. We report a combined experimental and modeling study of bioengineered 3D smooth muscle microtissues that reveals a previously unappreciated interaction between active cell mechanics and the viscoplastic properties of the extracellular matrix. The microtissues’ response to stretch/unstretch actuations, as probed by microcantilever force sensors, was dominated by cellular actomyosin dynamics. However, cell lysis revealed a viscoplastic response of the underlying model collagen/fibrin matrix. A model coupling Hill-type actomyosin dynamics with a plastic perfectly viscoplastic description of the matrix quantitatively accounts for the microtissue dynamics, including notably the cells’ shielding of the matrix plasticity. Stretch measurements of single cells confirmed the active cell dynamics, and were well described by a single-cell version of our model. These results reveal the need for new focus on matrix plasticity and its interactions with active cell mechanics in describing tissue dynamics.

Robustness of continuous-time adaptive control algorithms in the presence of unmodeled dynamics

NASA Technical Reports Server (NTRS)

Rohrs, C. E.; Valavani, L.; Athans, M.; Stein, G.

1985-01-01

This paper examines the robustness properties of existing adaptive control algorithms to unmodeled plant high-frequency dynamics and unmeasurable output disturbances. It is demonstrated that there exist two infinite-gain operators in the nonlinear dynamic system which determines the time-evolution of output and parameter errors. The pragmatic implications of the existence of such infinite-gain operators is that: (1) sinusoidal reference inputs at specific frequencies and/or (2) sinusoidal output disturbances at any frequency (including dc), can cause the loop gain to increase without bound, thereby exciting the unmodeled high-frequency dynamics, and yielding an unstable control system. Hence, it is concluded that existing adaptive control algorithms as they are presented in the literature referenced in this paper, cannot be used with confidence in practical designs where the plant contains unmodeled dynamics because instability is likely to result. Further understanding is required to ascertain how the currently implemented adaptive systems differ from the theoretical systems studied here and how further theoretical development can improve the robustness of adaptive controllers.

Communication: Polymer entanglement dynamics: Role of attractive interactions

DOE PAGES

Grest, Gary S.

2016-10-10

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes to the late time diffusive regime, highly coarse grained models with purely repulsive interactions between monomers are widely used since they are computationally the most efficient. In this paper, using large scale molecular dynamics simulations, the effect of including the attractive interaction between monomers on the dynamics of entangled polymer melts is explored for the first time over a wide temperature range. Attractive interactions have little effect onmore » the local packing for all temperatures T and on the chain mobility for T higher than about twice the glass transition T g. Finally, these results, across a broad range of molecular weight, show that to study the dynamics of entangled polymer melts, the interactions can be treated as pure repulsive, confirming a posteriori the validity of previous studies and opening the way to new large scale numerical simulations.« less

Real-time full-field characterization of transient dissipative soliton dynamics in a mode-locked laser

NASA Astrophysics Data System (ADS)

Ryczkowski, P.; Närhi, M.; Billet, C.; Merolla, J.-M.; Genty, G.; Dudley, J. M.

2018-04-01

Dissipative solitons are remarkably localized states of a physical system that arise from the dynamical balance between nonlinearity, dispersion and environmental energy exchange. They are the most universal form of soliton that can exist, and are seen in far-from-equilibrium systems in many fields, including chemistry, biology and physics. There has been particular interest in studying their properties in mode-locked lasers, but experiments have been limited by the inability to track the dynamical soliton evolution in real time. Here, we use simultaneous dispersive Fourier transform and time-lens measurements to completely characterize the spectral and temporal evolution of ultrashort dissipative solitons as their dynamics pass through a transient unstable regime with complex break-up and collisions before stabilization. Further insight is obtained from reconstruction of the soliton amplitude and phase and calculation of the corresponding complex-valued eigenvalue spectrum. These findings show how real-time measurements provide new insights into ultrafast transient dynamics in optics.

Matrix viscoplasticity and its shielding by active mechanics in microtissue models: experiments and mathematical modeling

PubMed Central

Liu, Alan S.; Wang, Hailong; Copeland, Craig R.; Chen, Christopher S.; Shenoy, Vivek B.; Reich, Daniel H.

2016-01-01

The biomechanical behavior of tissues under mechanical stimulation is critically important to physiological function. We report a combined experimental and modeling study of bioengineered 3D smooth muscle microtissues that reveals a previously unappreciated interaction between active cell mechanics and the viscoplastic properties of the extracellular matrix. The microtissues’ response to stretch/unstretch actuations, as probed by microcantilever force sensors, was dominated by cellular actomyosin dynamics. However, cell lysis revealed a viscoplastic response of the underlying model collagen/fibrin matrix. A model coupling Hill-type actomyosin dynamics with a plastic perfectly viscoplastic description of the matrix quantitatively accounts for the microtissue dynamics, including notably the cells’ shielding of the matrix plasticity. Stretch measurements of single cells confirmed the active cell dynamics, and were well described by a single-cell version of our model. These results reveal the need for new focus on matrix plasticity and its interactions with active cell mechanics in describing tissue dynamics. PMID:27671239

Method and apparatus for determining the physical properties of materials using dynamic light scattering techniques

NASA Technical Reports Server (NTRS)

Dhadwal, Harbans S. (Inventor)

1992-01-01

A system for determining the physical properties of materials through the use of dynamic light scattering is disclosed. The system includes a probe, a laser source for directing a laser beam into the probe, and a photodetector for converting scattered light detected by the probe into electrical signals. The probe includes at least one optical fiber connected to the laser source and a second optical fiber connected to the photodetector. Each of the fibers may adjoin a gradient index microlens which is capable of providing a collimated laser beam into a scattering medium. The position of the second optical fiber with respect to the optical axis of the probe determines whether homodyne or self-beating detection is provided. Self-beating detection may be provided without a gradient index microlens. This allows a very small probe to be constructed which is insertable through a hypodermic needle or the like into a droplet extending from such a needle. A method of detecting scattered light through the use of a collimated, Gaussian laser beam is also provided. A method for controlling the waist and divergence of the optical field emanating from the free end of an optical fiber is also provided.

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

PubMed

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

2017-01-01

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

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

PubMed Central

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

2017-01-01

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

Dynamics in entangled polyethylene melts [Multi time scale dynamics in entangled polyethylene melts

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

Salerno, K. Michael; Agrawal, Anupriya; Peters, Brandon L.

Polymer dynamics creates distinctive viscoelastic behavior as a result of a coupled interplay of motion at the atomic length scale and motion of the entire macromolecule. Capturing the broad time and length scales of polymeric motion however, remains a challenge. Using linear polyethylene as a model system, we probe the effects of the degree of coarse graining on polymer dynamics. Coarse-grained (CG) potentials are derived using iterative Boltzmann inversion with λ methylene groups per CG bead (denoted CGλ) with λ = 2,3,4 and 6 from a fully-atomistic polyethylene melt simulation. By rescaling time in the CG models by a factormore » α, the chain mobility for the atomistic and CG models match. We show that independent of the degree of coarse graining, all measured static and dynamic properties are essentially the same once the dynamic scaling factor α and a non-crossing constraint for the CG6 model are included. The speedup of the CG4 model is about 3 times that of the CG3 model and is comparable to that of the CG6 model. Furthermore, using these CG models we were able to reach times of over 500 μs, allowing us to measure a number of quantities, including the stress relaxation function, plateau modulus and shear viscosity, and compare directly to experiment.« less

Dynamics in entangled polyethylene melts [Multi time scale dynamics in entangled polyethylene melts

DOE PAGES

Salerno, K. Michael; Agrawal, Anupriya; Peters, Brandon L.; ...

2016-10-10

Polymer dynamics creates distinctive viscoelastic behavior as a result of a coupled interplay of motion at the atomic length scale and motion of the entire macromolecule. Capturing the broad time and length scales of polymeric motion however, remains a challenge. Using linear polyethylene as a model system, we probe the effects of the degree of coarse graining on polymer dynamics. Coarse-grained (CG) potentials are derived using iterative Boltzmann inversion with λ methylene groups per CG bead (denoted CGλ) with λ = 2,3,4 and 6 from a fully-atomistic polyethylene melt simulation. By rescaling time in the CG models by a factormore » α, the chain mobility for the atomistic and CG models match. We show that independent of the degree of coarse graining, all measured static and dynamic properties are essentially the same once the dynamic scaling factor α and a non-crossing constraint for the CG6 model are included. The speedup of the CG4 model is about 3 times that of the CG3 model and is comparable to that of the CG6 model. Furthermore, using these CG models we were able to reach times of over 500 μs, allowing us to measure a number of quantities, including the stress relaxation function, plateau modulus and shear viscosity, and compare directly to experiment.« less

Simulation of Dynamic Soil Crusting Processes and Vegetative Feedbacks in Semi-Arid Regions

NASA Astrophysics Data System (ADS)

Sivandran, G.; Bras, R. L.

2009-12-01

Many soils, especially those in arid and semi-arid regions, develop compacted surface layers with hydrologic properties different to those of the underlying layers. These layers, referred to as soil crusts when dry and soil seals when wet, may be only a few millimeters thick but can have a significant impact by altering the partitioning of rainfall, increasing surface runoff and reducing infiltration. This reduces the quantity of water entering the root zone, limiting the amount of water available for primary productivity, while increasing erosion and negatively impacting seedling establishment and growth. Vegetation significantly alters soil hydraulic properties in the immediate vicinity of a vegetation patch. Root action has been shown to create macropores, increasing infiltration capacity around the base of vegetation. Shading protects the soil from evaporation and the formation of soil seals/crusts. Experiments have confirmed large variations in infiltration rates in below canopy and bare soil patches. It is believed that a positive feedback may occur between seals/crusts and vegetation patches resulting in systems that exhibit ‘islands of fertility’. The bare soil patches act to increase the micro-catchment area of the vegetation patch, thereby collecting moisture from a far greater area than the immediate footprint of its rooting system. Vegetation then alters the soil conditions directly beneath it, allowing for increased infiltration of this extra moisture. A coupled, dynamic vegetation and hydrologic model, tRIBS+VEGGIE, was used to explore the role of dynamic soil properties on hydrologic and energy fluxes. Rather than assigning the hydraulic properties of the surface soils a priori, soil seals/crusts were allowed to develop in the model depending on vegetation cover, soil type and rainfall intensity. The effects of plant shading and root action on infiltration in the immediate vicinity of vegetation patches were also included. These changes introduced both spatial and temporal heterogeneity into soil hydraulic properties and allowed for simulation of plant-soil feedbacks. The semi-arid Lucky Hills basin in the Walnut Gulch Experimental Watershed in Arizona was used as a case study to investigate the role of dynamic soil properties, which occur at patch scales, on the larger basin scale hydrologic and energy fluxes (sensible and latent heats, net radiation and rainfall partitioning). The model was used to test the contribution of dynamic soil properties to the establishment of a positive feedback between vegetation and soils that leads to the ‘islands of fertility’ that have been observed in many semi-arid systems. The model was also used to investigate the role that plant-soil interactions play in providing both stability to the larger system during periods of consistent climate forcing and some resilience to disturbance during climate perturbations.

Model systems for single molecule polymer dynamics

PubMed Central

Latinwo, Folarin

2012-01-01

Double stranded DNA (dsDNA) has long served as a model system for single molecule polymer dynamics. However, dsDNA is a semiflexible polymer, and the structural rigidity of the DNA double helix gives rise to local molecular properties and chain dynamics that differ from flexible chains, including synthetic organic polymers. Recently, we developed single stranded DNA (ssDNA) as a new model system for single molecule studies of flexible polymer chains. In this work, we discuss model polymer systems in the context of “ideal” and “real” chain behavior considering thermal blobs, tension blobs, hydrodynamic drag and force–extension relations. In addition, we present monomer aspect ratio as a key parameter describing chain conformation and dynamics, and we derive dynamical scaling relations in terms of this molecular-level parameter. We show that asymmetric Kuhn segments can suppress monomer–monomer interactions, thereby altering global chain dynamics. Finally, we discuss ssDNA in the context of a new model system for single molecule polymer dynamics. Overall, we anticipate that future single polymer studies of flexible chains will reveal new insight into the dynamic behavior of “real” polymers, which will highlight the importance of molecular individualism and the prevalence of non-linear phenomena. PMID:22956980

Effects of tooth profile modification on dynamic responses of a high speed gear-rotor-bearing system

NASA Astrophysics Data System (ADS)

Hu, Zehua; Tang, Jinyuan; Zhong, Jue; Chen, Siyu; Yan, Haiyan

2016-08-01

A finite element node dynamic model of a high speed gear-rotor-bearing system considering the time-varying mesh stiffness, backlash, gyroscopic effect and transmission error excitation is developed. Different tooth profile modifications are introduced into the gear pair and corresponding time-varying mesh stiffness curves are obtained. Effects of the tooth profile modification on mesh stiffness are analyzed, and the natural frequencies and mode shapes of the gear-rotor-bearing transmission system are given. The dynamic responses with respect to a wide input speed region including dynamic factor, vibration amplitude near the bearing and dynamic transmission error are obtained by introducing the time-varying mesh stiffness in different tooth profile modification cases into the gear-rotor-bearing dynamic system. Effects of the tooth profile modification on the dynamic responses are studied in detail. The numerical simulation results show that both the short profile modification and the long profile modification can affect the mutation of the mesh stiffness when the number of engaging tooth pairs changes. A short profile modification with an appropriate modification amount can improve the dynamic property of the system in certain work condition.

Analysis of Dynamic Stiffness Effect of Primary Suspension Helical Springs on Railway Vehicle Vibration

NASA Astrophysics Data System (ADS)

Sun, W.; Thompson, D. J.; Zhou, J.; Gong, D.

2016-09-01

Helical springs within the primary suspension are critical components for isolating the whole vehicle system from vibration generated at the wheel/rail contact. As train speeds increase, the frequency region of excitation becomes larger, and a simplified static stiffness can no longer represent the real stiffness property in a vehicle dynamic model. Coil springs in particular exhibit strong internal resonances, which lead to high vibration amplitudes within the spring itself as well as degradation of the vibration isolation. In this paper, the dynamic stiffness matrix method is used to determine the dynamic stiffness of a helical spring from a vehicle primary suspension. Results are confirmed with a finite element analysis. Then the spring dynamic stiffness is included within a vehicle-track coupled dynamic model of a high speed train and the effect of the dynamic stiffening of the spring on the vehicle vibration is investigated. It is shown that, for frequencies above about 50 Hz, the dynamic stiffness of the helical spring changes sharply. Due to this effect, the vibration transmissibility increases considerably which results in poor vibration isolation of the primary suspension. Introducing a rubber layer in series with the coil spring can attenuate this effect.

Correlated phonons and the Tc-dependent dynamical phonon anomalies

NASA Astrophysics Data System (ADS)

Hakioğlu, T.; Türeci, H.

1997-11-01

Anomalously large low-temperature phonon anharmonicities can lead to static as well as dynamical changes in the low-temperature properties of the electron-phonon system. In this work, we focus our attention on the dynamically generated low-temperature correlations in an interacting electron-phonon system using a self-consistent dynamical approach in the intermediate coupling range. In the context of the model, the polaron correlations are produced by the charge-density fluctuations which are generated dynamically by the electron-phonon coupling. Conversely, the latter is influenced in the presence of the former. The purpose of this work is to examine the dynamics of this dual mechanism between the two using the illustrative Fröhlich model. In particular, the influence of the low-temperature phonon dynamics on the superconducting properties in the intermediate coupling range is investigated. The influence on the Holstein reduction factor as well as the enhancement in the zero-point fluctuations and in the electron-phonon coupling are calculated numerically. We also examine these effects in the presence of superconductivity. Within this model, the contribution of the electron-phonon interaction as one of the important elements in the mechanisms of superconductivity can reach values as high as 15-20% of the characteristic scale of the lattice vibrational energy. The second motivation of this work is to understand the nature of the Tc-dependent temperature anomalies observed in the Debye-Waller factor, dynamical pair correlations, and average atomic vibrational energies for a number of high-temperature superconductors. In our approach we do not claim nor believe that the electron-phonon interaction is the primary mechanism leading to high-temperature superconductivity. Nevertheless, our calculations suggest that the dynamically induced low-temperature phonon correlation model can account for these anomalies and illustrates their possible common origin. Finally, the relevance of incorporating these low-temperature effects into more realistic models of high-temperature superconductivity including both the charge and spin degrees and other similar ideas existing in the literature are discussed.