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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Hysteresis of liquid adsorption in porous media by coarse-grained Monte Carlo with direct experimental validation

The effects of path-dependent wetting and drying manifest themselves in many types of physical systems, including nanomaterials, biological systems, and porous media such as soil. It is desirable to better understand how these hysteretic macroscopic properties result from a complex interplay between gasses, liquids, and solids at the pore scale. Coarse-Grained Monte Carlo (CGMC) is an appealing approach to model these phenomena in complex pore spaces, including ones determined experimentally. We present two-dimensional CGMC simulations of wetting and drying in two systems with pore spaces determined by sections from micro X-ray computed tomography: a system of randomly distributed spheres and a system of Ottawa sand. Results for the phase distribution, water uptake, and matric suction when corrected for extending to three dimensions show excellent agreement with experimental measurements on the same systems. This supports the hypothesis that CGMC can generate metastable configurations representative of experimental hysteresis and can also be used to predict hysteretic constitutive properties of particular experimental systems, given pore space images.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Loss of acoustic black hole effect in a structure of finite size

The Acoustic Black Hole (ABH) effect takes place in thin-walled structures with diminishing thickness as a result of the reduction in the bending wave speed. It was shown to exist as a broadband phenomenon, based on wave propagation theory in structures of semi-infinite size. The ABH effect exhibits appealing features for various applications, such as passive vibration control, energy harvesting, and sound radiation control. In this paper, we demonstrate the disappearance of the ABH effect in a finite beam at specific frequency ranges above the cut-on frequency, both experimentally and theoretically. Analyses show that the phenomenon takes place at frequencies which are close to the low order local resonant frequencies of the portion of the beam demarcated by the position of the excitation force. These frequencies can be predicted so that the phenomenon can be avoided for the targeted frequency ranges in ABH applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Estimating Arrhenius parameters using temperature programmed molecular dynamics

Kinetic rates at different temperatures and the associated Arrhenius parameters, whenever Arrhenius law is obeyed, are efficiently estimated by applying maximum likelihood analysis to waiting times collected using the temperature programmed molecular dynamics method. When transitions involving many activated pathways are available in the dataset, their rates may be calculated using the same collection of waiting times. Arrhenius behaviour is ascertained by comparing rates at the sampled temperatures with ones from the Arrhenius expression. Three prototype systems with corrugated energy landscapes, namely, solvated alanine dipeptide, diffusion at the metal-solvent interphase, and lithium diffusion in silicon, are studied to highlight various aspects of the method. The method becomes particularly appealing when the Arrhenius parameters can be used to find rates at low temperatures where transitions are rare. Systematic coarse-graining of states can further extend the time scales accessible to the method. Good estimates for the rate parameters are obtained with 500-1000 waiting times.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A multi-perspective review of microbial fuel-cells for wastewater treatment: Bio-electro-chemical, microbiologic and modeling aspects

Microbial Fuel Cells (MFCs) represent a still novel technology for the recovery of energy and resources through wastewater treatment. Although the technology is quite appealing, due its potential benefits, its practical application is still hampered by several drawbacks, such as systems instability (especially when attempting to scale-up reactors from laboratory prototype), internally competing microbial reactions, and limited power generation. This paper is an attempt to address several of the operational issues related to MFCs application to wastewater treatment, in particular when dealing with simultaneous organic matter and nitrogen pollution control. Reactor configuration, operational schemes, electrochemical and microbiological characterization, optimization methods and modelling strategies are reviewed and discussed with a multidisciplinary, multi-perspective approach. The conclusions drawn herein can be of practical interest for all MFC researchers dealing with domestic or industrial wastewater treatment..

09 BIOMASS FUELS↗
DOE OSTI2016

Spiral growth of few-layer MoS{sub 2} by chemical vapor deposition

Growth spirals exhibit appealing properties due to a preferred layer stacking and lack of inversion symmetry. Here, we report spiral growth of MoS{sub 2} during chemical vapor deposition on SiO{sub 2}/Si and epitaxial graphene/SiC substrates, and their physical and electronic properties. We determine the layer-dependence of the MoS{sub 2} bandgap, ranging from 2.4 eV for the monolayer to a constant of 1.3 eV beyond the fifth layer. We further observe that spirals predominantly initiate at the step edges of the SiC substrate, based on which we propose a growth mechanism driven by screw dislocation created by the coalescence of two growth fronts at steps.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Bootstrap embedding: An internally consistent fragment-based method

Strong correlation poses a difficult problem for electronic structure theory, with computational cost scaling quickly with system size. Fragment embedding is an attractive approach to this problem. By dividing a large complicated system into smaller manageable fragments “embedded” in an approximate description of the rest of the system, we can hope to ameliorate the steep cost of correlated calculations. While appealing, these methods often converge slowly with fragment size because of small errors at the boundary between fragment and bath. We describe a new electronic embedding method, dubbed “Bootstrap Embedding,” a self-consistent wavefunction-in-wavefunction embedding theory that uses overlapping fragments to improve the description of fragment edges. We apply this method to the one dimensional Hubbard model and a translationally asymmetric variant, and find that it performs very well for energies and populations. We find Bootstrap Embedding converges rapidly with embedded fragment size, overcoming the surface-area-to-volume-ratio error typical of many embedding methods. We anticipate that this method may lead to a low-scaling, high accuracy treatment of electron correlation in large molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Optically assisted trapping with high-permittivity dielectric rings: Towards optical aerosol filtration

Controlling the transport, trapping, and filtering of nanoparticles is important for many applications. By virtue of their weak response to gravity and their thermal motion, various physical mechanisms can be exploited for such operations on nanoparticles. However, the manipulation based on optical forces is potentially most appealing since it constitutes a highly deterministic approach. Plasmonic nanostructures have been suggested for this purpose, but they possess the disadvantages of locally generating heat and trapping the nanoparticles directly on the surface. Here, we propose the use of dielectric rings made of high permittivity materials for trapping nanoparticles. Thanks to their ability to strongly localize the field in space, nanoparticles can be trapped without contact. We use a semianalytical method to study the ability of these rings to trap nanoparticles. Lastly, the results are supported by full-wave simulations and application of the trapping concept to nanoparticle filtration is suggested.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Driven similarity renormalization group: Third-order multireference perturbation theory

Here, a third-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT3) approach is presented. The DSRG-MRPT3 method has several appealing features: (a) it is intruder free, (b) it is size consistent, (c) it leads to a non-iterative algorithm with O(N 6 ) scaling, and (d) it includes reference relaxation effects. The DSRG-MRPT3 scheme is benchmarked on the potential energy curves of F 2 , H 2 O 2 , C 2 H 6 , and N 2 along the F–F, O–O, C–C, and N–N bond dissociation coordinates, respectively. The nonparallelism errors of DSRG-MRPT3 are consistent with those of complete active space third-order perturbation theory and multireference configuration interaction with singles and doubles and show significant improvements over those obtained from DSRG second-order multireference perturbation theory. Our efficient implementation of the DSRG-MRPT3 based on factorized electron repulsion integrals enables studies of medium-sized open-shell organic compounds. This point is demonstrated with computations of the singlet-triplet splitting (Δ ST = E T –E S ) of 9,10-anthracyne. At the DSRG-MRPT3 level of theory, our best estimate of the adiabatic Δ ST is 3.9 kcal mol –1 , a value that is within 0.1 kcal mol –1 from multireference coupled cluster results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Solar Thermoelectricity via Advanced Latent Heat Storage: A Cost-Effective Small-Scale CSP Application

We are developing a novel concentrating solar electricity-generating technology that is both modular and dispatchable. Solar ThermoElectricity via Advanced Latent heat Storage (STEALS) uses concentrated solar flux to generate high-temperature thermal energy, which directly converts to electricity via thermoelectric generators (TEGs), stored within a phase-change material (PCM) for electricity generation at a later time, or both allowing for simultaneous charging of the PCM and electricity generation. STEALS has inherent features that drive its cost-competitive scale to be much smaller than current commercial concentrating solar power (CSP) plants. Most obvious is modularity of the solid-state TEG, which favors smaller scales in the kilowatt range as compared to CSP steam turbines, which are minimally 50 MWe for commercial power plants. Here, we present techno-economic and market analyses that show STEALS can be a cost-effective electricity-generating technology with particular appeal to small-scale microgrid applications. We evaluated levelized cost of energy (LCOE) for STEALS and for a comparable photovoltaic (PV) system with battery storage. For STEALS, we estimated capital costs and the LCOE as functions of the type of PCM including the use of recycled aluminum alloys, and evaluated the cost tradeoffs between plasma spray coatings and solution-based boron coatings that are applied to the wetted surfaces of the PCM subsystem. We developed a probabilistic cost model that accounts for uncertainties in the cost and performance inputs to the LCOE estimation. Our probabilistic model estimated LCOE for a 100-kWe STEALS system that had 5 hours of thermal storage and 8-10 hours of total daily power generation. For these cases, the solar multiple for the heliostat field varied between 1.12 and 1.5. We identified microgrids as a likely market for the STEALS system. We characterized microgrid markets in terms of nominal power, dispatchability, geographic location, and customer type, and specified additional features for STEALS that are needed to meet the needs of this growing power market.

14 SOLAR ENERGY↗
DOE OSTI2017

Bifurcation of self-folded polygonal bilayers

Motivated by the self-assembly of natural systems, researchers have investigated the stimulus-responsive curving of thin-shell structures, which is also known as self-folding. Self-folding strategies not only offer possibilities to realize complicated shapes but also promise actuation at small length scales. Biaxial mismatch strain driven self-folding bilayers demonstrate bifurcation of equilibrium shapes (from quasi-axisymmetric doubly curved to approximately singly curved) during their stimulus-responsive morphing behavior. Being a structurally instable, bifurcation could be used to tune the self-folding behavior, and hence, a detailed understanding of this phenomenon is appealing from both fundamental and practical perspectives. In this work, we investigated the bifurcation behavior of self-folding bilayer polygons. For the mechanistic understanding, we developed finite element models of planar bilayers (consisting of a stimulus-responsive and a passive layer of material) that transform into 3D curved configurations. Our experiments with cross-linked Polydimethylsiloxane samples that change shapes in organic solvents confirmed our model predictions. Finally, we explored a design scheme to generate gripper-like architectures by avoiding the bifurcation of stimulus-responsive bilayers. Our research contributes to the broad field of self-assembly as the findings could motivate functional devices across multiple disciplines such as robotics, artificial muscles, therapeutic cargos, and reconfigurable biomedical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Phase separation and large deviations of lattice active matter

Off-lattice active Brownian particles form clusters and undergo phase separation even in the absence of attractions or velocity-alignment mechanisms. Arguments that explain this phenomenon appeal only to the ability of particles to move persistently in a direction that fluctuates, but existing lattice models of hard particles that account for this behavior do not exhibit phase separation. Here we present a lattice model of active matter that exhibits motility-induced phase separation in the absence of velocity alignment. Using direct and rare-event sampling of dynamical trajectories, we show that clustering and phase separation are accompanied by pronounced fluctuations of static and dynamic order parameters. In conclusion, this model provides a complement to off-lattice models for the study of motility-induced phase separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Micro-architecture embedding ultra-thin interlayer to bond diamond and silicon via direct fusion

The continuous demand on miniaturized electronic circuits bearing high power density illuminates the need to modify the silicon-on-insulator-based chip architecture. This is due to the low thermal conductivity of the few hundred nanometer-thick insulator present between the silicon substrate and active layers. The thick insulator is notorious for releasing the heat generated from the active layers during the operation of devices, leading to degradation in their performance and thus reducing their lifetime. To avoid the heat accumulation, we propose a method to fabricate the silicon-on-diamond (SOD) microstructure featured by an exceptionally thin silicon oxycarbide interlayer (~3 nm). While exploiting the diamond as an insulator, we employ spark plasma sintering to render the silicon directly fused to the diamond. Importantly, this process can manufacture the SOD microarchitecture via a simple/rapid way and incorporates the ultra-thin interlayer for minute thermal resistance. The approach invented herein expects to minimize the thermal interfacial resistance of the devices and is thus deemed as a breakthrough appealing to the current chip industry.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Low dissipation spectral filtering using a field-effect tunable III–V hybrid metasurface

Considering the power constrained scaling of silicon complementary metal-oxide-semiconductor technology, the use of high mobility III–V compound semiconductors such as In 0.53 Ga 0.47 As in conjunction with high-κ dielectrics is becoming a promising option for future n-type metal-oxide-semiconductor field-effect-transistors. Development of low dissipation field-effect tunable III–V based photonic devices integrated with high-κ dielectrics is therefore very appealing from a technological perspective. In this work, we present an experimental realization of a monolithically integrable, field-effect-tunable, III–V hybrid metasurface operating at long-wave-infrared spectral bands. Here, our device relies on strong light-matter coupling between epsilon-near-zero (ENZ) modes of an ultra-thin In 0.53 Ga 0.47 As layer and the dipole resonances of a complementary plasmonic metasurface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Mechanical Purcell filters for microwave quantum machines

In circuit quantum electrodynamics, measuring the state of a superconducting qubit introduces a loss channel, which can enhance spontaneous emission through the Purcell effect, thus decreasing the qubit lifetime. This decay can be mitigated by performing the measurement through a Purcell filter, which strongly suppresses signal propagation at the qubit transition frequency. If the filter is also well-matched at the readout cavity frequency, it will protect the qubit from decoherence channels without sacrificing measurement bandwidth. In this work, we propose and analyze design for a mechanical Purcell filter, which we also fabricate and characterize at room temperature. The filter is composed of an array of nanomechanical resonators in thin-film lithium niobate, connected in a ladder topology, with series and parallel resonances arranged to produce a bandpass response. Their modest footprint, steep band edges, and lack of cross talk make these filters an appealing alternative to analogous electromagnetic versions currently used in microwave quantum machines.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light–matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

A fast and large bandwidth superconducting variable coupler

Variable microwave-frequency couplers are highly useful components in classical communication systems and likely will play an important role in quantum communication applications. Conventional semiconductor-based microwave couplers have been used with superconducting quantum circuits, enabling, for example, the in situ measurements of multiple devices via a common readout chain. However, the semiconducting elements are lossy and furthermore dissipate energy when switched, making them unsuitable for cryogenic applications requiring rapid, repeated switching. Superconducting Josephson junction-based couplers can be designed for dissipation-free operation with fast switching and are easily integrated with superconducting quantum circuits. These enable on-chip, quantum-coherent routing of microwave photons, providing an appealing alternative to semiconductor switches. Here, we present and characterize a chip-based broadband microwave variable coupler, tunable over 4-8GHz with over 1.5GHz instantaneous bandwidth, based on the superconducting quantum interference device with two parallel Josephson junctions. The coupler is dissipation-free and features large on-off ratios in excess of 40dB, and the coupling can be changed in about 10ns. The simple design presented here can be readily integrated with superconducting qubit circuits and can be easily generalized to realize a four- or more port device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

1D kinetic study of pinch formation in a dense plasma focus: Transition from collisional to collisionless regimes

Here, the pinch-formation stage of a deuterium dense plasma focus, and associated “shock-flash” neutron yield, is studied using 1D kinetic simulations considering a plasma column with initial pressure P, initial radius R, and the compression to be driven by a constant current I. The relative behavior of the compression is shown to be similar for fixed ratios of the characteristic ion mean free path to the radius of the plasma column at stagnation, $λ_{st}/R_{st}$. This dimensionless parameter is shown to scale like $I^4/(P^3R^5)$. The compression ratio, $R/R_{st}$, is found to be a minimum when $λ_{st}/R_{st} ≈$ 1 and is the largest in the collisionless limit where $λ_{st} \gg R_{st}$. This behavior is in contrast to the analogous planar pinch where R/Rst decreases from one constant for λst/Rst$\ll$1 to a smaller constant for $λ_{st}/R_{st} \gg$ 1. The yield in the collisionless regime is shown to fall between the two well-known $I^4$ scaling laws. Furthermore, this regime exhibits qualities that potentially make it appealing for radiography applications, such as increased localization in time and space of the neutron formation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Constrained non-negative matrix factorization enabling real-time insights of in situ and high-throughput experiments

Non-negative matrix factorization (NMF) is an appealing class of methods for performing unsupervised learning on streaming spectral data, particularly in time-sensitive applications such as in situ characterization of materials. These methods seek to decompose a dataset into a small number of components and weights that can compactly represent the underlying signal while effectively reconstructing the observations with minimal error. However, canonical NMF methods have no underlying requirement that the reconstruction uses components or weights that are representative of the true physical processes. In this work, we demonstrate how constraining a subset of the NMF weights or components as rigid priors, provided as known or assumed values, can provide significant improvement in revealing true underlying phenomena. We present a PyTorch-based method for efficiently applying constrained NMF and demonstrate its application to several synthetic examples. Our implementation allows an expert researcher-in-the-loop to provide and dynamically adjust the constraints during a live experiment involving streaming spectral data. Such interactive priors allow researchers to specify known or identified independent components, as well as functional expectations about the mixing or transitions between the components. We further demonstrate the application of this method to measured synchrotron x-ray total scattering data from in situ beamline experiments. In such a context, constrained NMF can result in a more interpretive and scientifically relevant decomposition than canonical NMF or other decomposition techniques. As a result, the details of the method are provided, along with general guidance for employing constrained NMF in the extraction of critical information and insights during time-sensitive experimental applications.

36 MATERIALS SCIENCE↗