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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Neutron stars as laboratories for gravity physics

We study the structure of neutron stars in R+αR² gravity model with perturbative method. We obtain mass-radius relations for four representative equations of state (EoS). We find that, for |α|~10⁹ cm², the results differ substantially from the results of general relativity. The effects of modified gravity are seen as mimicking a stiff or soft EoS for neutron stars depending upon whether α is negative or positive, respectively. Some of the soft EoS that are excluded within the framework of general relativity can be reconciled for certain values of α of this order with the 2 solar mass neutron star recently observed. Indeed, if the EoS is ever established to be soft, modified gravity of the sort studied here may be required to explain neutron star masses as large as 2 M{sub ⊙}. The associated length scale √(α)~10⁵ cm is of the order of the the typical radius of neutron stars implying that this is the smallest value we could find by using neutron stars as a probe. We thus conclude that the true value of α is most likely much smaller than 10⁹ cm².

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Atom interferometry in space: Thermal management and magnetic shielding

Atom interferometry is an exciting tool to probe fundamental physics. It is considered especially apt to test the universality of free fall by using two different sorts of atoms. The increasing sensitivity required for this kind of experiment sets severe requirements on its environments, instrument control, and systematic effects. This can partially be mitigated by going to space as was proposed, for example, in the Spacetime Explorer and Quantum Equivalence Principle Space Test (STE-QUEST) mission. However, the requirements on the instrument are still very challenging. For example, the specifications of the STE-QUEST mission imply that the Feshbach coils of the atom interferometer are allowed to change their radius only by about 260 nm or 2.6 × 10{sup −4} % due to thermal expansion although they consume an average power of 22 W. Also Earth's magnetic field has to be suppressed by a factor of 10{sup 5}. We show in this article that with the right design such thermal and magnetic requirements can indeed be met and that these are not an impediment for the exciting physics possible with atom interferometers in space.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Comparison of twin-fluid atomizers using a phase Doppler analyser

The quality of atomization is crucial in combustion processes, especially in cases of highly viscous fuels. Twin-fluid atomizers have been developed for atomizing heavy and waste fuels and they have undergone significant development in the last decades. Nevertheless, in order to design an atomizer for a given industrial application, a comparison of different atomizers at similar operating conditions is required. This paper focuses on the description and comparison of two internally mixed twin-fluid atomizers at the same operating regime. The Y-jet and the Inverse-effervescent atomizers were examined. The phase-Doppler analyzer was used to measure the velocity and size of droplets in a radial profile in the spray. Data were sorted out into classes with respect to the droplet size and the motion analysis was done for both atomizers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Lazy Updating of hubs can enable more realistic models by speeding up stochastic simulations

To respect the nature of discrete parts in a system, stochastic simulation algorithms (SSAs) must update for each action (i) all part counts and (ii) each action's probability of occurring next and its timing. This makes it expensive to simulate biological networks with well-connected “hubs” such as ATP that affect many actions. Temperature and volume also affect many actions and may be changed significantly in small steps by the network itself during fever and cell growth, respectively. Such trends matter for evolutionary questions, as cell volume determines doubling times and fever may affect survival, both key traits for biological evolution. Yet simulations often ignore such trends and assume constant environments to avoid many costly probability updates. Such computational convenience precludes analyses of important aspects of evolution. Here we present “Lazy Updating,” an add-on for SSAs designed to reduce the cost of simulating hubs. When a hub changes, Lazy Updating postpones all probability updates for reactions depending on this hub, until a threshold is crossed. Speedup is substantial if most computing time is spent on such updates. We implemented Lazy Updating for the Sorting Direct Method and it is easily integrated into other SSAs such as Gillespie's Direct Method or the Next Reaction Method. Testing on several toy models and a cellular metabolism model showed >10× faster simulations for its use-cases—with a small loss of accuracy. Thus we see Lazy Updating as a valuable tool for some special but important simulation problems that are difficult to address efficiently otherwise.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Phosphorescence lifetimes of organic light-emitting diodes from two-component time-dependent density functional theory

“Spin-forbidden” transitions are calculated for an eight-membered set of iridium-containing candidate molecules for organic light-emitting diodes (OLEDs) using two-component time-dependent density functional theory. Phosphorescence lifetimes (obtained from averaging over relevant excitations) are compared to experimental data. Assessment of parameters like non-distorted and distorted geometric structures, density functionals, relativistic Hamiltonians, and basis sets was done by a thorough study for Ir(ppy){sub 3} focussing not only on averaged phosphorescence lifetimes, but also on the agreement of the triplet substate structure with experimental data. The most favorable methods were applied to an eight-membered test set of OLED candidate molecules; Boltzmann-averaged phosphorescence lifetimes were investigated concerning the convergence with the number of excited states and the changes when including solvent effects. Finally, a simple model for sorting out molecules with long averaged phosphorescence lifetimes is developed by visual inspection of computationally easily achievable one-component frontier orbitals.

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

The ab-initio density matrix renormalization group in practice

The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.

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

Theoretical investigation of stabilities and optical properties of Si{sub 12}C{sub 12} clusters

By sorting through hundreds of globally stable Si{sub 12}C{sub 12} isomers using a potential surface search and using simulated annealing, we have identified low-energy structures. Unlike isomers knit together by Si–C bonds, the lowest energy isomers have segregated carbon and silicon regions that maximize stronger C–C bonding. Positing that charge separation between the carbon and silicon regions would produce interesting optical absorption in these cluster molecules, we used time-dependent density functional theory to compare the calculated optical properties of four isomers representing structural classes having different types of silicon and carbon segregation regions. Absorptions involving charge transfer between segregated carbon and silicon regions produce lower excitation energies than do structures having alternating Si–C bonding for which frontier orbital charge transfer is exclusively from separated carbon atoms to silicon atoms. The most stable Si{sub 12}C{sub 12} isomer at temperatures below 1100 K is unique as regards its high symmetry and large optical oscillator strength in the visible blue. Its high-energy and low-energy visible transitions (1.15 eV and 2.56 eV) are nearly pure one-electron silicon-to-carbon transitions, while an intermediate energy transition (1.28 eV) is a nearly pure carbon-to-silicon one-electron charge transfer.

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

Photothermally controlled Marangoni flow around a micro bubble

We have experimentally investigated the control of Marangoni flow around a micro bubble using photothermal conversion. Using a focused laser spot acting as a highly localized heat source on Au nanoparticles/dielectric/Ag mirror thin film enables us to create a micro bubble and to control the temperature gradient around the bubble at a micrometer scale. When we irradiate the laser next to the bubble, a strong main flow towards the bubble and two symmetric rotation flows on either side of it develop. The shape of this rotation flow shows a significant transformation depending on the relative position of the bubble and the laser spot. Using this controllable rotation flow, we have demonstrated sorting of the polystyrene spheres with diameters of 2 μm and 0.75 μm according to their size.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Is spin transport through molecules really occurring in organic spin valves? A combined magnetoresistance and inelastic electron tunnelling spectroscopy study

Molecular and organic spintronics is an emerging research field which combines the versatility of chemistry with the non-volatility of spintronics. Organic materials have already proved their potential as tunnel barriers (TBs) or spacers in spintronics devices showing sizable spin valve like magnetoresistance effects. In the last years, a large effort has been focused on the optimization of these organic spintronics devices. Insertion of a thin inorganic tunnel barrier (Al{sub 2}O{sub 3} or MgO) at the bottom ferromagnetic metal (FM)/organic interface seems to improve the spin transport efficiency. However, during the top FM electrode deposition, metal atoms are prone to diffuse through the organic layer and potentially short-circuit it. This may lead to the formation of a working but undesired FM/TB/FM magnetic tunnel junction where the organic plays no role. Indeed, establishing a protocol to demonstrate the effective spin dependent transport through the organic layer remains a key issue. Here, we focus on Co/Al{sub 2}O{sub 3}/Alq{sub 3}/Co junctions and show that combining magnetoresistance and inelastic electron tunnelling spectroscopy measurements one can sort out working “organic” and short-circuited junctions fabricated on the same wafer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Food waste management using an electrostatic separator with corona discharge

In Malaysia, municipal solid waste contains a high portion of organic matters, typically contributed by food waste. It is estimated that about 45% of the municipal waste are food waste, followed by the non-food waste such as plastics, metals, glass and others. Food waste, while being properly sorted and contamination free from non-food waste, can be reused (e.g. fertiliser) instead of being landfilled. Therefore, recycling of food waste is crucial not only from the view point of waste management, but also with respect to the reduction of resource losses and greenhouse gases emission. A new waste separation process involved food particles, non-food particles and electrostatic discharge was investigated in this study. The empirical results reveal that the corona electrostatic separation is an environmental-friendly way in recovering foods from municipal waste. The efficiency of the separator, under same operating conditions, varies with the particle size of the food and non-food particles. The highest efficiency of 82% is recorded for the particle sizes between 1.5 and 3.0 mm.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Inhomogeneities of plasma density and electric field as sources of electrostatic turbulence in the auroral region

Inhomogeneities of plasma density and non-uniform electric fields are compared as possible sources of a sort of electrostatic ion cyclotron waves that can be identified with broadband extremely low frequency electrostatic turbulence in the topside auroral ionosphere. Such waves are excited by inhomogeneous energy-density-driven instability. To gain a deeper insight in generation of these waves, computational modeling is performed with various plasma parameters. It is demonstrated that inhomogeneities of plasma density can give rise to this instability even in the absence of electric fields. By using both satellite-observed and model spatial distributions of plasma density and electric field in our modeling, we show that specific details of the spatial distributions are of minor importance for the wave generation. The solutions of the nonlocal inhomogeneous energy-density-driven dispersion relation are investigated for various ion-to-electron temperature ratios and directions of wave propagation. The relevance of the solutions to the observed spectra of broadband extremely low frequency emissions is shown.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Ancilla-approximable quantum state transformations

We consider the transformations of quantum states obtainable by a process of the following sort. Combine the given input state with a specially prepared initial state of an auxiliary system. Apply a unitary transformation to the combined system. Measure the state of the auxiliary subsystem. If (and only if) it is in a specified final state, consider the process successful, and take the resulting state of the original (principal) system as the result of the process. We review known information about exact realization of transformations by such a process. Then we present results about approximate realization of finite partial transformations. We not only consider primarily the issue of approximation to within a specified positive ε, but also address the question of arbitrarily close approximation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Self-assembled nanoparticle aggregates: Organizing disorder for high performance surface-enhanced spectroscopy

The coherent oscillations of the surface electron gas, known as surface plasmons, in metal nanostructures can give rise to the localization of intense electromagnetic fields at the metal-dielectric interface. These strong fields are exploited in surface enhanced spectroscopies, such as Surface Enhanced Raman Scattering (SERS), for the detection and characterization of molecules at very low concentration. Still, the implementation of SERS-based biosensors requires a high level of reproducibility, combined with cheap and simple fabrication methods. For this purpose, SERS substrates based on self-assembled aggregates of commercial metallic nanoparticles (Nps) can meet all the above requests. Following this line, we report on a combined micro-Raman and Atomic Force Microscopy (AFM) analysis of the SERS efficiency of micrometric silver Np aggregates (enhancement factors up to 10{sup 9}) obtained by self-assembly. Despite the intrinsic disordered nature of these Np clusters, we were able to sort out some general rules relating the specific aggregate morphology to its plasmonic response. We found strong evidences of cooperative effects among the NPs within the cluster and namely a clear dependence of the SERS-efficiency on both the cluster area (basically linear) and the number of stacked NPs layers. A cooperative action among the superimposed layers has been proved also by electromagnetic simulations performed on simplified nanostructures consisting of stacking planes of ordered Nps. Being clear the potentialities of these disordered self-assembled clusters, in terms of both easy fabrication and signal enhancement, we developed a specific nanofabrication protocol, based on electron beam lithography and molecular functionalization, that allowed for a fine control of the Np assemblies into designed shapes fixing their area and height. In particular, we fabricated 2D ordered arrays of disordered clusters choosing gold Nps owing to their high stability. AFM measurements confirmed the regularity in spacing and size (i.e. area and layer number) of the aggregates. Preliminary SERS measurements confirm the high signal enhancement and demonstrate a quite good reproducibility over large number of aggregates within 100×100 μm{sup 2} 2D super-structure. The availability of such a multisensor could allow a careful statistical analysis of the SERS response, thus leading to a reliable quantitative estimate of the presence of relevant molecular species even at ultra-low concentration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials

The formation of transfer material products on coated cutting and forming tools is a major failure mechanism leading to various sorts of wear. To describe the atomistic processes behind the formation of transfer materials, we use ab initio to study the adsorption energy as well as the implantation barrier of Al and Fe atoms for (001)-oriented surfaces of TiN, Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, CrN, and Cr{sub 0.90}Si{sub 0.10}N. The interactions between additional atoms and nitride-surfaces are described for pure adhesion, considering no additional stresses, and for the implantation barrier. The latter, we simplified to the stress required to implant Al and Fe into sub-surface regions of the nitride material. The adsorption energies exhibit pronounced extrema at high-symmetry positions and are generally highest at nitrogen sites. Here, the binary nitrides are comparable to their ternary counterparts and the average adhesive energy is higher (more negative) on CrN than TiN based systems. Contrary, the implantation barrier for Al and Fe atoms is higher for the ternary systems Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, and Cr{sub 0.90}Si{sub 0.10}N than for their binary counterparts TiN and CrN. Based on our results, we can conclude that TiN based systems outperform CrN based systems with respect to pure adhesion, while the Si-containing ternaries exhibit higher implantation barriers for Al and Fe atoms. The data obtained are important to understand the atomistic interaction of metal atoms with nitride-based materials, which is valid not just for machining operations but also for any combination such as interfaces between coatings and substrates or multilayer and phase arrangements themselves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A fast exact simulation method for a class of Markov jump processes

A new method of the stochastic simulation algorithm (SSA), named the Hashing-Leaping method (HLM), for exact simulations of a class of Markov jump processes, is presented in this paper. The HLM has a conditional constant computational cost per event, which is independent of the number of exponential clocks in the Markov process. The main idea of the HLM is to repeatedly implement a hash-table-like bucket sort algorithm for all times of occurrence covered by a time step with length τ. This paper serves as an introduction to this new SSA method. We introduce the method, demonstrate its implementation, analyze its properties, and compare its performance with three other commonly used SSA methods in four examples. Our performance tests and CPU operation statistics show certain advantages of the HLM for large scale problems.

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

Exact calculation of the time convolutionless master equation generator: Application to the nonequilibrium resonant level model

The generalized quantum master equation provides a powerful tool to describe the dynamics in quantum impurity models driven away from equilibrium. Two complementary approaches, one based on Nakajima–Zwanzig–Mori time-convolution (TC) and the other on the Tokuyama–Mori time-convolutionless (TCL) formulations provide a starting point to describe the time-evolution of the reduced density matrix. A key in both approaches is to obtain the so called “memory kernel” or “generator,” going beyond second or fourth order perturbation techniques. While numerically converged techniques are available for the TC memory kernel, the canonical approach to obtain the TCL generator is based on inverting a super-operator in the full Hilbert space, which is difficult to perform and thus, nearly all applications of the TCL approach rely on a perturbative scheme of some sort. Here, the TCL generator is expressed using a reduced system propagator which can be obtained from system observables alone and requires the calculation of super-operators and their inverse in the reduced Hilbert space rather than the full one. This makes the formulation amenable to quantum impurity solvers or to diagrammatic techniques, such as the nonequilibrium Green’s function. We implement the TCL approach for the resonant level model driven away from equilibrium and compare the time scales for the decay of the generator with that of the memory kernel in the TC approach. Furthermore, the effects of temperature, source-drain bias, and gate potential on the TCL/TC generators are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Resolving the biophysics of axon transmembrane polarization in a single closed-form description

When a depolarizing event occurs across a cell membrane there is a remarkable change in its electrical properties. A complete depolarization event produces a considerably rapid increase in voltage that propagates longitudinally along the axon and is accompanied by changes in axial conductance. A dynamically changing magnetic field is associated with the passage of the action potential down the axon. Over 75 years of research has gone into the quantification of this phenomenon. To date, no unified model exist that resolves transmembrane polarization in a closed-form description. Here, a simple but formative description of propagated signaling phenomena in the membrane of an axon is presented in closed-form. The focus is on using both biophysics and mathematical methods for elucidating the fundamental mechanisms governing transmembrane polarization. The results presented demonstrate how to resolve electromagnetic and thermodynamic factors that govern transmembrane potential. Computational results are supported by well-established quantitative descriptions of propagated signaling phenomena in the membrane of an axon. The findings demonstrate how intracellular conductance, the thermodynamics of magnetization, and current modulation function together in generating an action potential in a unified closed-form description. The work presented in this paper provides compelling evidence that three basic factors contribute to the propagated signaling in the membrane of an axon. It is anticipated this work will compel those in biophysics, physical biology, and in the computational neurosciences to probe deeper into the classical and quantum features of membrane magnetization and signaling. It is hoped that subsequent investigations of this sort will be advanced by the computational features of this model without having to resort to numerical methods of analysis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Finite element analysis of true and pseudo surface acoustic waves in one-dimensional phononic crystals

In this paper, we report a theoretical investigation of surface acoustic waves propagating in one-dimensional phononic crystal. Using finite element method eigenfrequency and frequency response studies, we develop two model geometries suitable to distinguish true and pseudo (or leaky) surface acoustic waves and determine their propagation through finite size phononic crystals, respectively. The novelty of the first model comes from the application of a surface-like criterion and, additionally, functional damping domain. Exemplary calculated band diagrams show sorted branches of true and pseudo surface acoustic waves and their quantified surface confinement. The second model gives a complementary study of transmission, reflection, and surface-to-bulk losses of Rayleigh surface waves in the case of a phononic crystal with a finite number of periods. Here, we demonstrate that a non-zero transmission within non-radiative band gaps can be carried via leaky modes originating from the coupling of local resonances with propagating waves in the substrate. Finally, we show that the transmission, reflection, and surface-to-bulk losses can be effectively optimised by tuning the geometrical properties of a stripe.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗