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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Design rules for dynamic-template-directed crystallization of conjugated polymers

The multiscale morphology and device performance of printed semiconducting polymers are highly sensitive to the substrate/ink interfacial properties during solution coating. There is an urgent need for general design rules correlating the substrate properties and conjugated polymer (CP) morphology, which do not yet exist. Dynamic surfaces are particularly promising for templating highly crystalline and highly aligned conjugated polymer thin films and have been shown in recent studies. In this work, we implement the dynamic-templating method using a series of liquid-infused nanoporous substrates as a tool to study the impact of template reconfigurability and chemistry on the multiscale morphology of conjugated polymer thin films, using a high performing donor–acceptor polymer (DPP-BTz) as a model compound. By quantifying the enthalpy of adsorption, we demonstrate that the strength of template–CP interactions directly measures the effectiveness of dynamic surfaces in promoting conjugated polymer crystallization and alignment. We further show that the enthalpy of interactions increases by enhancing the template dynamics and is sensitively modulated by template chemistry. Specifically, increasing the template–CP interactions leads to a larger domain size and higher degree of crystallinity in templated conjugated polymer thin films prepared by meniscus-guided solution coating. This observation validates our hypothesis that dynamic templates function by promoting the nucleation of conjugated polymers. We also demonstrate that such dynamic-template-dependent morphology is independent of coating speed. Notably, the enhanced morphological properties modulate the charge carrier mobility in field-effect transistors (FETs) over an order of magnitude reaching a hole mobility of 2.8 cm 2 V –1 s –1 . This work is a significant step towards establishing general guidelines on how the substrate–ink interfacial properties influence morphology and performance of solution coated CP thin films.

42 ENGINEERING↗
DOE OSTI2012

Feynman rules for a whole Abelian model

Feynman rules for an abelian extension of gauge theories are discussed and explicitly derived. Vertices with three and four abelian gauge bosons are obtained. A discussion on an eventual structure for the photon is presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Theoretical and experimental study of the rule for heat transfer coefficient in hot stamping of high strength steels

Heat transfer is a crucial aspect for hot stamping process, the fully austenitized boron steel blank with temperature about 900°C is transferred to the tool, then formed rapidly and quenched in the cooled tool. The desired fully martensitic transformation will happen only if the cooling rate exceeds a critical value approximately 27 K/s. During such process, the heat transfer coefficient (abbreviated as HTC) between the tool and blank plays a decisive role for the variation of the blank temperature. In this work, a theoretical formula based on the joint-roughness model is presented to describe the law of HTC, which relies on the roughness, hardness, and other material parameters of the tool and blank. Moreover, a non-contact temperature measuring system based on the infrared thermal camera is built to catch the temperature change course, and then the HTC value is derived through the inverse analysis. Based on the theoretical and experimental results, the change rule of HTC especially its dependence on the process pressure will be discussed in detail.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Meyer-Neldel rule for Cu (I) diffusion in In{sub 2}S{sub 3} layers

The nature of barriers for atomic transport in In{sub 2}S{sub 3} layers has been varied by addition of chlorine. Diffusion of Cu(I) from a removable CuSCN source was used to probe the variation of the barriers. The Meyer-Neldel (compensation) rule was observed with a Meyer-Neldel energy (E{sub MN}) and a proportionality prefactor (D{sub 00}) amounting to 40 meV and 5 × 10{sup −14} cm{sup 2}/s, respectively. D{sub 00} shows that the elementary excitation step is independent of the specific mechanism and nature of the barrier including different densities of Cl in In{sub 2}S{sub 3}. The value of E{sub MN} implies that coupling of the diffusing species to an optical-phonon bath is the source of the multiple excitations supplying the energy to overcome the diffusion barriers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

IETS and quantum interference: Propensity rules in the presence of an interference feature

Destructive quantum interference in single molecule electronics is an intriguing phenomenon; however, distinguishing quantum interference effects from generically low transmission is not trivial. In this paper, we discuss how quantum interference effects in the transmission lead to either low current or a particular line shape in current-voltage curves, depending on the position of the interference feature. Second, we consider how inelastic electron tunneling spectroscopy can be used to probe the presence of an interference feature by identifying vibrational modes that are selectively suppressed when quantum interference effects dominate. That is, we expand the understanding of propensity rules in inelastic electron tunneling spectroscopy to molecules with destructive quantum interference.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

General rules prospected for the liquid fragility in various material groups and different thermodynamic conditions

The fragility parameter has been acknowledged as one of the most important characteristics of glass-forming liquids. We show that the mystery of the dramatic change in molecular dynamics of systems approaching the glass transition can be better understood by the high pressure study of fragility parameters defined in different thermodynamic conditions. We formulate and experimentally confirm a few rules obeyed by the fragility parameters, which are also rationalized by the density scaling law and its modification suggested for associated liquids. In this way, we successfully explore and gain a new insight into the pressure effect on molecular dynamics of van der Waals liquids, polymer melts, ionic liquids, and hydrogen-bonded systems near the glass transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Communication. Kinetics of scavenging of small, nucleating clusters. First nucleation theorem and sum rules

Despite recent advances in monitoring nucleation from a vapor at close-to-molecular resolution, the identity of the critical cluster, forming the bottleneck for the nucleation process, remains elusive. During past twenty years, the first nucleation theorem has been often used to extract the size of the critical cluster from nucleation rate measurements. However, derivations of the first nucleation theorem invoke certain questionable assumptions that may fail, e.g., in the case of atmospheric new particle formation, including absence of subcritical cluster losses and heterogeneous nucleation on pre-existing nanoparticles. Here we extend the kinetic derivation of the first nucleation theorem to give a general framework to include such processes, yielding sum rules connecting the size dependent particle formation and loss rates to the corresponding loss-free nucleation rate and the apparent critical size from a naïve application of the first nucleation theorem that neglects them.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

On the physical processes ruling an atmospheric pressure air glow discharge operating in an intermediate current regime

Low-frequency (100 Hz), intermediate-current (50 to 200 mA) glow discharges were experimentally investigated in atmospheric pressure air between blunt copper electrodes. Voltage–current characteristics and images of the discharge for different inter-electrode distances are reported. A cathode-fall voltage close to 360 V and a current density at the cathode surface of about 11 A/cm{sup 2}, both independent of the discharge current, were found. The visible emissive structure of the discharge resembles to that of a typical low-pressure glow, thus suggesting a glow-like electric field distribution in the discharge. A kinetic model for the discharge ionization processes is also presented with the aim of identifying the main physical processes ruling the discharge behavior. The numerical results indicate the presence of a non-equilibrium plasma with rather high gas temperature (above 4000 K) leading to the production of components such as NO, O, and N which are usually absent in low-current glows. Hence, the ionization by electron-impact is replaced by associative ionization, which is independent of the reduced electric field. This leads to a negative current-voltage characteristic curve, in spite of the glow-like features of the discharge. On the other hand, several estimations show that the discharge seems to be stabilized by heat conduction; being thermally stable due to its reduced size. All the quoted results indicate that although this discharge regime might be considered to be close to an arc, it is still a glow discharge as demonstrated by its overall properties, supported also by the presence of thermal non-equilibrium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Size dependence of the polarizability and Haynes rule for an exciton bound to an ionized donor in a single spherical quantum dot

We study the effect of an external electric field on an exciton bound to an ionized donor (D{sup +}, X) confined in a spherical quantum dot using a perturbative-variational method where the wave function and energy are developed in series of powers of the electric field strength. After testing this new approach in the determination of the band gap for some semiconductor materials, we generalize it to the case of (D{sup +}, X) in the presence of the electric field and for several materials ZnO, PbSe, and InAs, with significant values of the mass ratio. Three interesting results can be deduced: First, we show that the present method allows to determine the ground state energy in the presence of a weak electric field in a simple way (E = E{sub 0} − αf{sup 2}) using the energy without electric field E{sub 0} and the polarizability α. The second point is that our theoretical predictions show that the polarizability of (D{sup +}, X) varies proportionally to R{sup 3.5} and follows an ordering α{sub D{sup 0}}<α{sub X}<α{sub (D{sup +},X)}. The last point to highlight is that the Haynes rule remains valid even in the presence of a weak electric field.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Chain rules for quantum Rényi entropies

We present chain rules for a new definition of the quantum Rényi conditional entropy sometimes called the “sandwiched” Rényi conditional entropy. More precisely, we prove analogues of the equation H(AB|C) = H(A|BC) + H(B|C), which holds as an identity for the von Neumann conditional entropy. In the case of the Rényi entropy, this relation no longer holds as an equality but survives as an inequality of the form H{sub α}(AB|C) ⩾ H{sub β}(A|BC) + H{sub γ}(B|C), where the parameters α, β, γ obey the relation (α)/(α−1) =(β)/(β−1) +(γ)/(γ−1) and (α − 1)(β − 1)(γ − 1) > 1; if (α − 1)(β − 1)(γ − 1) < 1, the direction of the inequality is reversed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Dynamical error bounds for continuum discretisation via Gauss quadrature rules—A Lieb-Robinson bound approach

Instances of discrete quantum systems coupled to a continuum of oscillators are ubiquitous in physics. Often the continua are approximated by a discrete set of modes. We derive error bounds on expectation values of system observables that have been time evolved under such discretised Hamiltonians. These bounds take on the form of a function of time and the number of discrete modes, where the discrete modes are chosen according to Gauss quadrature rules. The derivation makes use of tools from the field of Lieb-Robinson bounds and the theory of orthonormal polynomials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Non-Condon equilibrium Fermi’s golden rule electronic transition rate constants via the linearized semiclassical method

In this paper, we test the accuracy of the linearized semiclassical (LSC) expression for the equilibrium Fermi’s golden rule rate constant for electronic transitions in the presence of non-Condon effects. We do so by performing a comparison with the exact quantum-mechanical result for a model where the donor and acceptor potential energy surfaces are parabolic and identical except for shifts in the equilibrium energy and geometry, and the coupling between them is linear in the nuclear coordinates. Since non-Condon effects may or may not give rise to conical intersections, both possibilities are examined by considering: (1) A modified Garg-Onuchic-Ambegaokar model for charge transfer in the condensed phase, where the donor-acceptor coupling is linear in the primary mode coordinate, and for which non-Condon effects do not give rise to a conical intersection; (2) the linear vibronic coupling model for electronic transitions in gas phase molecules, where non-Condon effects give rise to conical intersections. We also present a comprehensive comparison between the linearized semiclassical expression and a progression of more approximate expressions. The comparison is performed over a wide range of frictions and temperatures for model (1) and over a wide range of temperatures for model (2). The linearized semiclassical method is found to reproduce the exact quantum-mechanical result remarkably well for both models over the entire range of parameters under consideration. In contrast, more approximate expressions are observed to deviate considerably from the exact result in some regions of parameter space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Design rules for liquid crystalline electrolytes for enabling dendrite-free lithium metal batteries

Significance Lithium metal anodes offer a promising approach to improve the energy density of batteries to enable electrification of transportation. Dendrite suppression plagues the safety and cycle life of lithium metal anodes. In this work, we perform a comprehensive analysis of the use of liquid crystalline electrolytes in lithium metal anodes. We report theoretical demonstration of spontaneous stabilization of metal-electrode position using a liquid crystalline electrolyte due to the energy that arises when the molecules of the liquid crystal reorient. Building on this, we develop a comprehensive set of molecular-level design rules that will pave the way toward the realization of this new class of electrolytes for practical lithium metal batteries.

Ahmad, Zeeshan↗
DOE OSTI2014

Connecting X-ray and infrared variability among young stellar objects: ruling out potential sources of disk fluctuations

Variability in the infrared emission from disks around pre-main-sequence stars over the course of days to weeks appears to be common, but the physical cause of the changes in disk structure are not constrained. Here we present coordinated monitoring of one young cluster with the Spitzer and Chandra space telescopes aimed at studying the physical source of the variability. In fall 2011 we obtained 10 epochs of Chandra ACIS photometry over a period of 30 days with a roughly 3 day cadence contemporaneous with 20 epochs of Spitzer [3.6], [4.5] photometry over 40 days with a roughly 2 day cadence of the IC 348 cluster. This cadence allows us to search for week- to month-long responses of the infrared emission to changes in the high-energy flux. We find no strong evidence for a direct link between the X-ray and infrared variability on these timescales among 39 cluster members with circumstellar disks. There is no significant correlation between the shape of the infrared and X-ray light curves or between the sizes of the X-ray and infrared variability. Among the stars with an X-ray flare, none showed evidence of a correlated change in the infrared photometry on timescales of days to weeks following the flare. This lack of connection implies that X-ray heating of the planet-forming region of the disk is not significant, although we cannot rule out rapid or instantaneous changes in infrared emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Ruling out IC/CMB X-rays in PKS 0637-752 AND the implications for TeV emission from large-scale quasar jets

The Chandra X-ray observatory has discovered dozens of resolved, kiloparsec-scale jets associated with powerful quasars in which the X-ray fluxes are observed to be much higher than the expected level based on the radio-optical synchrotron spectrum. The most popular explanation for the anomalously high and hard X-ray fluxes is that these jets do not decelerate significantly by the kiloparsec scale, but rather remain highly relativistic (Lorentz factors Γ∼10). By adopting a small angle to the line of sight, the X-rays can thus be explained by inverse Compton upscattering of cosmic microwave background (CMB) photons (IC/CMB), where the observed emission is strongly Doppler boosted. Using over six years of Fermi monitoring data, we show that the expected hard, steady gamma-ray emission implied by the IC/CMB model is not seen in PKS 0637-752, the prototype jet for which this model was first proposed. IC/CMB emission is thus ruled out as the source of the X-rays, joining recent results for the jets in 3C 273 (using the same method) and PKS 1136-135 (using UV polarization). We further show that the Fermi observations give an upper limit of δ<6.5 for the four brightest X-ray knots of PKS 0637-752, and derive an updated limit of δ<7.8 for knots A and B1 of 3C 273 (assuming equipartition). Finally, we discuss the fact that high levels of synchrotron X-ray emission in a slow jet will unavoidably lead to a level of angle-integrated TeV emission which exceeds that of the TeV BL Lac class.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Ice rule breakdown and frustrated antiferrotoroidicity in an artificial colloidal Cairo ice

Abstract We combine experiments and numerical simulations to investigate the low energy states and the emergence of topological defects in an artificial colloidal ice in the Cairo geometry. This type of geometry is characterized by a mixed coordination ( z ), with coexistence of both z = 3 and z = 4 vertices. We realize this particle ice by confining field tunable paramagnetic colloidal particles within a lattice of topographic double wells at a one to one filling using optical tweezers. By raising the interaction strength via an applied magnetic field, we find that the ice rule breaks down, and positive monopoles with charge q = + 2 accumulate in the z = 4 vertices and are screened by negative ones ( q = − 1 ) in the z = 3. The resulting, strongly coupled state remains disordered. Further, via analysis of the mean chirality associated to each pentagonal plaquette, we find that the disordered ensemble for this geometry is massively degenerate and it corresponds to a frustrated antiferrotoroid.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗