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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Study of thermal and acoustic noise interferences in low stiffness atomic force microscope cantilevers and characterization of their dynamic properties

The atomic force microscope (AFM) is a powerful tool for the measurement of forces at the micro/nano scale when calibrated cantilevers are used. Besides many existing calibration techniques, the thermal calibration is one of the simplest and fastest methods for the dynamic characterization of an AFM cantilever. This method is efficient provided that the Brownian motion (thermal noise) is the most important source of excitation during the calibration process. Otherwise, the value of spring constant is underestimated. This paper investigates noise interference ranges in low stiffness AFM cantilevers taking into account thermal fluctuations and acoustic pressures as two main sources of noise. As a result, a preliminary knowledge about the conditions in which thermal fluctuations and acoustic pressures have closely the same effect on the AFM cantilever (noise interference) is provided with both theoretical and experimental arguments. Consequently, beyond the noise interference range, commercial low stiffness AFM cantilevers are calibrated in two ways: using the thermal noise (in a wide temperature range) and acoustic pressures generated by a loudspeaker. We then demonstrate that acoustic noises can also be used for an efficient characterization and calibration of low stiffness AFM cantilevers. The accuracy of the acoustic characterization is evaluated by comparison with results from the thermal calibration.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Dynamic properties of micro-particles in ultrasonic transportation using phase-controllable standing waves

Ultrasonic manipulation has become an attractive method for surface-sensitive objects in micro-technology. Related phenomena, such as radiation force, multiple scattering, and acoustic streaming, have been widely studied. However, in current studies, the behavior of micro-particles in potential force fields is always analyzed in a quasi-static manner. We developed a dynamic model of a dilute micro-particle in the commonly used two-dimensional ultrasonic manipulation system to provide a systemic and quantitative analysis of the transient properties of particle movement. In this model, the acoustic streaming and hydrodynamic forces, omitted in previous work, were both considered. The trajectory of a spherical silica particle with different initial conditions was derived by numerically solving the established nonlinear differential integral equation system, which was then validated experimentally. The envelope of the experimental data on the x-axis showed good agreement with the theoretical calculation, and the greater influence on the y-axis of the deviation between the actual sound field and the ideal distribution employed in our dynamic model could account for the differences in displacement in that direction. Finally, the influence of particle size on its movement and the effect of acoustic streaming on calculating the hydrodynamic forces for an isolated particle with motion relative to the fluid were analyzed theoretically. It was found that the ultrasonic manipulation system will translate from an under-damped system to an over-damped system with a decrease in particle size and the micro-scale acoustic streaming velocity was negligible when calculating the hydrodynamic forces on the particle in the ultrasonic manipulation system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

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

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, liquid 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.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Length Scale Dependence of the Dynamic Properties of Hyaluronic Acid Solutions in the Presence of Salt

In solutions of the charged semirigid biopolymer hyaluronic acid in salt-free conditions, the diffusion coefficient D{sub NSE} measured at high transfer momentum q by neutron spin echo is more than an order of magnitude smaller than that determined by dynamic light scattering, D{sub DLS}. This behavior contrasts with neutral polymer solutions. With increasing salt content, D{sub DLS} approaches D{sub NSE}, which is independent of ionic strength. Contrary to theoretical expectation, the ion-polymer coupling, which dominates the low q dynamics of polyelectrolyte solutions, already breaks down at distance scales greater than the Debye-Hueckel length.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Effect of deuterium substitution for hydrogen in surface functionalisation of hydrophilic nanosilicon particles on their spectral and dynamic properties

Broadband femtosecond spectroscopy has been used to study two types of hydrophilic silicon nanoparticles: (1) photoluminescent, passivated with deuterium and oxidised in fully deuterated dimethyl sulphoxide, and (2) nonluminescent (control samples having a similar crystalline core), passivated with hydrogen and oxidised in dimethyl sulphoxide. We have found significant differences in ultrafast spectral – temporal induced absorption dynamics between the two types of nanoparticles in the energy range corresponding to their calculated band gap. The observed distinction is due to the considerably higher oxidation rate of silicon on the surface of the deuterated samples in comparison with the undeuterated ones and with the associated increase in the number of photoluminescence centres on the surface of the nanoparticles. In the samples containing self-trapped exciton (STE) energy states responsible for the photoluminescence in the red spectral region, carrier capture at these levels and carrier relaxation to the ground state have characteristic times in the femtosecond range. In the samples free of STE states, excited carriers relax to the conduction band bottom in a characteristic time of several picoseconds. (extreme light fields and their applications)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Ground-state and dynamical properties of two-dimensional dipolar Fermi liquids

We study the ground-state properties of a two-dimensional spin-polarized fluid of dipolar fermions within the Euler–Lagrange Fermi-hypernetted-chain approximation. Our method is based on the solution of a scattering Schrödinger equation for the “pair amplitude” √(g(r)), where g(r) is the pair distribution function. A key ingredient in our theory is the effective pair potential, which includes a bosonic term from Jastrow–Feenberg correlations and a fermionic contribution from kinetic energy and exchange, which is tailored to reproduce the Hartree–Fock limit at weak coupling. Very good agreement with recent results based on quantum Monte Carlo simulations is achieved over a wide range of coupling constants up to the liquid-to-crystal quantum phase transition. Using the fluctuation–dissipation theorem and a static approximation for the effective inter-particle interactions, we calculate the dynamical density–density response function, and furthermore demonstrate that an undamped zero-sound mode exists for any value of the interaction strength, down to infinitesimally weak couplings. -- Highlights: •We have studied the ground state properties of a strongly correlated two-dimensional fluid of dipolar fermions. •We have calculated the effective inter-particle interaction and the dynamical density–density response function. •We have shown that an undamped zero sound mode exists at any value of the interaction strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials

A new empirical variable charge potential has been developed for AlN within the third-generation charge optimized many-body (COMB3) potential framework. We report the potential is able to reproduce the fundamental physical properties of AlN, including cohesive energy, elastic constants, defect formation energies, surface energies and phonon properties of AlN obtained from experiments and first-principles calculations. The thermodynamic properties of the Al(1 1 1)-AlN ( 1 0 1 ¯ 0 ) and Al 2 O 3 (0 0 0 1)-AlN ( 1 0 1 ¯ 0 ) interfaces and the tensile response of AlN nanowires and nanotubes are investigated in classical molecular dynamical (MD) simulations using this COMB3 potential. The results demonstrate that the potential is well suited to model heterogeneous materials in the Al–O–N system. Most importantly, the fully transferrable potential parameters can be seamlessly coupled with existing COMB3 parameters of other elements to enable MD simulations for an even wider range of heterogeneous materials systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

All-Atom Simulations Uncover Structural and Dynamical Properties of STING Proteins in the Membrane System

Recent studies have shown that the stimulator of interferon gene (STING) protein plays a central role in the immune system by facilitating the production of type I interferons in cells. The STING signaling pathway is also a prominent activator of cancer-killing T cells that initiate a powerful adaptive immune response. Since biomolecular signaling pathways are complicated and not easily identified through traditional experiments, molecular dynamics (MD) has often been used to study structural and dynamical responses of biological pathways. In this work, we carried out MD simulations for full-length chicken and human STING (chSTING and hSTING) proteins. Specifically, we investigated ligand-bound closed (holo) and ligand-unbound open (apo) forms of STING in the membrane system by comparing their conformational and dynamical differences. Our research provides clues for understanding the mechanism of the STING signaling pathway by uncovering detailed insights for the examined systems: the residues from each chain in the binding pocket are strongly correlated to one another in the open STING structure compared with those in the closed STING structure. Ligand-bound closed STING displays ~174° rotation of the ligand-binding domain (LBD) relative to the open STING structure. The dynamical analysis of residue Cys148 located in the linker region of hSTING does not support the earlier hypothesis that Cys148 can form disulfide bonds between adjacent STING dimers. We also demonstrate that using the full-length proteins is critical, since the MD simulations of the LBD portion alone cannot properly describe the global conformational properties of STING.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

A novel research approach on the dynamic properties of photogenerated charge carriers at Ag{sub 2}S quantum-dots-sensitized TiO{sub 2} films by a frequency-modulated surface photovoltage technology

Graphical abstract: The changed SPV with chopping frequencies indicate the separation speeds of photogenerated charge carriers in different films. - Highlights: • Ag{sub 2}S-sensitized TiO{sub 2} films show good photoelectric responses in visible-light region. • Frequency-modulated SPV give dynamic information and evidence of Ag{sub 2}S QDSSCs’ performance. • Frequency-modulated SPV can supply complementary information in the study of Ag{sub 2}S ODSSCs. - Abstract: Ag{sub 2}S quantum-dots-sensitized TiO{sub 2} films with different amount of Ag{sub 2}S were fabricated by a successive ionic layer adsorption and reaction (SILAR) method. The separation and transport of photogenerated charge carriers at different spectral regions were studied by the frequency-modulated surface photovoltage technology. Some novel dynamic information of photogenerated charge carriers in a wide spectral range is found. The results indicate that the rate and direction of separation (diffusion) for photogenerated charge carriers are closely related to the performance of quantum-dots-sensitized solar cells (QDSSCs) based on the Ag{sub 2}S/TiO{sub 2} nano-structure.

36 MATERIALS SCIENCE↗
DOE OSTI2013

A COMPARISON OF THE INTENSITIES AND ENERGIES OF GRADUAL SOLAR ENERGETIC PARTICLE EVENTS WITH THE DYNAMICAL PROPERTIES OF ASSOCIATED CORONAL MASS EJECTIONS

Gradual solar energetic particle (SEP) events observed at 1 AU are produced by shocks driven by coronal mass ejections (CMEs). Characterizations of the remotely imaged CMEs and of their associated SEP events observed in situ can be used to increase our ability to forecast SEP events and to understand better the physical connections between the two phenomena. We carry out a statistical comparison of the peak intensities Ip20, of 120 western-hemisphere 20 MeV SEP events with those of their associated CMEs observed by the Solar and Heliospheric Observatory/Large Angle and Spectrometric Coronagraph over the past solar cycle. For a subset of 96 events observed with the EPACT instrument on the Wind spacecraft we also compare the SEP 2 MeV peak intensities Ip2, power-law energy spectral exponents {gamma}, total SEP energies Esep, and 2 MeV nuc{sup -1} H/He ratios with CME properties. New analyses of white-light CME images enable us to improve calculations of the CME masses and potential energies and then to determine two values of their kinetic energies based on frontal V (fr) and center-of-mass V (cm) speeds. Despite considerable scatter in the SEP and CME data, the large dynamical ranges of both the SEP and CME parameters allow us to determine statistical trends in the comparisons of the logs of the parameters. Ip2, Ip20, and Esep are significantly correlated with CME kinetic energies, masses, and speeds, while {gamma} trends lower (harder). Those correlations are higher with V (fr) than with V (cm) parameters, indicating a less significant role for the body of the CME than for the CME front in SEP production. The high ratios ({>=}10%) of Esep to CME energies found by Mewaldt et al. are confirmed, and the fits are consistent with a linear relationship between the two energies. The 2 MeV nuc{sup -1} H/He ratios decrease with increasing CME speeds, which may be an effect of shock geometry. We discuss several factors that limit the estimates of both the SEP and CME energies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

THE BLAST SURVEY OF THE VELA MOLECULAR CLOUD: DYNAMICAL PROPERTIES OF THE DENSE CORES IN VELA-D

The Vela-D region, according to the nomenclature given by Murphy and May, of the star-forming complex known as the Vela molecular ridge (VMR), has recently been analyzed in detail by Olmi, who studied the physical properties of 141 pre- and proto-stellar cold dust cores, detected by the Balloon-borne Large-Aperture Submillimeter Telescope (BLAST) during a much larger (55 deg{sup 2}) Galactic plane survey encompassing the whole VMR. This survey's primary goal was to identify the coldest dense dust cores possibly associated with the earliest phases of star formation. In this work, the dynamical state of the Vela-D cores is analyzed. Comparison to dynamical masses of a sub-sample of the Vela-D cores estimated from the {sup 13}CO survey of Elia is complicated by the fact that the {sup 13}CO linewidths are likely to trace the lower density intercore material, in addition to the dense gas associated with the compact cores observed by BLAST. In fact, the total internal pressure of these cores, if estimated using the {sup 13}CO linewidths, appears to be higher than the cloud ambient pressure. If this were the case, then self-gravity and surface pressure would be insufficient to bind these cores and an additional source of external confinement (e.g., magnetic field pressure) would be required. However, if one attempts to scale down the {sup 13}CO linewidths, according to the observations of high-density tracers in a small sample of sources, then most proto-stellar cores would be effectively gravitationally bound.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

MOSFIRE spectroscopy of quiescent galaxies at 1.5 < z < 2.5. I. Evolution of structural and dynamical properties

We present deep near-infrared spectra for a sample of 24 quiescent galaxies in the redshift range 1.5<z<2.5 obtained with the MOSFIRE spectrograph at the W. M. Keck Observatory. In conjunction with a similar data set we obtained in the range 1<z<1.5 with the LRIS spectrograph, we analyze the kinematic and structural properties for 80 quiescent galaxies, the largest homogeneously selected sample to date spanning 3 Gyr of early cosmic history. Analysis of our Keck spectra together with measurements derived from associated Hubble Space Telescope images reveals increasingly larger stellar velocity dispersions and smaller sizes to redshifts beyond z∼2. By classifying our sample according to Sérsic indices, we find that among disk-like systems the flatter ones show a higher dynamical to stellar mass ratio compared to their rounder counterparts, which we interpret as evidence for a significant contribution of rotational motion. For this subset of disk-like systems, we estimate that V/σ, the ratio of the circular velocity to the intrinsic velocity dispersion, is a factor of two larger than for present-day disky quiescent galaxies. We use the velocity dispersion measurements also to explore the redshift evolution of the dynamical to stellar mass ratio, and to measure for the first time the physical size growth rate of individual systems over two distinct redshift ranges, finding a faster evolution at earlier times. We discuss the physical origin of this time-dependent growth in size in the context of the associated reduction of the systematic rotation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Learning-based Computational Study of the Thermodynamic, Structural, and Dynamic Properties of Molten Salt at the Atomic and Electronic Scale and Experimental Validations (Final Report for Project 19-16909)

The project completed several milestones related to the work scope to determine thermophysical properties of the molten salt FLiNaK. A combined approach to integrate advanced computations with neutron scattering experimental interrogation was used to quantify the structure and mass transport of pure FLiNaK and FLiNaK with additives. The additives investigated included Ce, Cs, Zr, and Cr. The primary outcome of the computational work was the development of a neutral network force field interatomic potential (referred to as the NNFF model in this document). The computational work also involved ab initio calculations to determine the ground truth and molecular dynamics simulations to provide computational analogs to the experimental campaign. The experimental work used enriched F 7 LiNaK prepared by Argonne National Laboratory. The use of enriched F 7 LiNaK reduced parasitic neutron absorption and significantly improved data collection and data quality. Several graduate students were supported during the course of the project, which included a one year no-cost extension. These students were trained in advanced computational methods, advanced neutron scattering methods, neutron scattering data analysis and interpretation, and molten salt sample preparation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in the dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Static and dynamic properties of multi-ionic plasma mixtures

Complex plasma mixtures with three or more components are often encountered in astrophysics or in inertial confinement fusion (ICF) experiments. For mixtures containing species with large differences in atomic number Z, the modeling needs to consider at the same time the kinetic theory for low-Z elements combined with the theory of strongly coupled plasma for high-Z elements, as well as all the intermediate situations that can appear in multi-component systems. For such cases, we study the pair distribution functions, self-diffusions, mutual diffusion and viscosity for ternary mixtures at extreme conditions. These quantities can be produced from first principles using orbital free molecular dynamics at the computational expense of very intensive simulations to reach good statistics. Utilizing the first-principles results as reference data, we assess the merit of a global analytic model for transport coefficients, "Pseudo-Ions in Jellium" (PIJ), based on an iso-electronic assumption (iso-n e ). With a multi-component hypernetted-chain integral equation, we verify the quality of the iso-n e prescription for describing the static structure of the mixtures. This semi-analytical modeling compares well with the simulation results and allows one to consider plasma mixtures not accessible to simulations. Further, applications are given for the mix of materials in ICF experiments. A reduction of a multicomponent mixture to an effective binary mixture is also established in the hydrodynamic limit and compared with PIJ estimations for ICF relevant mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Dynamic properties along the neutral line of a delta spot inferred from high-resolution observations

Delta (δ) spots are complex magnetic configurations of sunspots characterized by umbrae of opposite polarity sharing a common penumbra. In order to investigate the fine structure of the region separating the two magnetic polarities of a δ spot, we studied the morphology, the magnetic configuration, and the velocity field in such a region using observations of active region (AR) NOAA 11267 obtained with the CRisp Imaging SpectroPolarimeter (CRISP) at the Swedish Solar Telescope on 2011 August 6. The analysis of CRISP data shows upflows and downflows of ∼ ± 3 km s{sup –1} in proximity of the δ spot polarity inversion line (PIL), and horizontal motions along the PIL of the order of ∼1 km s{sup –1}. The results obtained from the SIR inversion of CRISP data also indicate that the transverse magnetic field in the brighter region separating the two opposite magnetic polarities of the δ spot is tilted about ∼45° with respect to the PIL. Solar Dynamics Observatory/Helioseismic and Magnetic Imager observations confirm the presence of motions of ∼ ± 3 km s{sup –1} in proximity of the PIL, which were observed to last 15 hr. From the data analyzed, we conclude that the steady, persistent, and subsonic motions observed along the δ spot PIL can be interpreted as being due to Evershed flows occurring in the penumbral filaments that show a curved, wrapped configuration. The fluting of the penumbral filaments and their bending, continuously increased by the approaching motion of the negative umbra toward the positive one, give rise to the complex line-of-sight velocity maps that we observed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Probing of structural relaxation times in the glassy state of sucrose and trehalose based on dynamical properties of two secondary relaxation processes

Time-dependent isothermal dielectric measurements were carried out deeply in the glassy state on two very important saccharides: sucrose and trehalose. In both compounds two prominent secondary relaxation processes were identified. The faster one is an inherent feature of the whole family of carbohydrates. The slower one can also be detected in oligo- and polysaccharides. It was shown earlier that the {beta} process is the Johari-Goldstein (JG) relaxation coupled to motions of the glycosidic linkage, while the {gamma} relaxation originates from motions of the exocyclic hydroxymethyl unit. Recently, it was shown that the JG relaxation process can be used to determine structural relaxation times in the glassy state [R. Casalini and C. M. Roland, Phys. Rev. Lett. 102, 035701 (2009)]. In this paper we present the results of an analysis of the data obtained during aging using two independent approaches. The first was proposed by Casalini and Roland, and the second one is based on the variation of the dielectric strength of the secondary relaxation process during aging [J. K. Vij and G. Power, J. Non-Cryst. Solids 357, 783 (2011)]. Surprisingly, we found that the estimated structural relaxation times in the glassy state of both saccharides are almost the same, independent of the type of secondary mode. This finding calls into question the common view that secondary modes of intramolecular origin do not provide information about the dynamics of the glassy state.

36 MATERIALS SCIENCE↗